WorldWideScience

Sample records for catalytic dynamic resolution

  1. Structural basis for catalytically restrictive dynamics of a high-energy enzyme state

    Science.gov (United States)

    Kovermann, Michael; Ådén, Jörgen; Grundström, Christin; Elisabeth Sauer-Eriksson, A.; Sauer, Uwe H.; Wolf-Watz, Magnus

    2015-07-01

    An emerging paradigm in enzymology is that transient high-energy structural states play crucial roles in enzymatic reaction cycles. Generally, these high-energy or `invisible' states cannot be studied directly at atomic resolution using existing structural and spectroscopic techniques owing to their low populations or short residence times. Here we report the direct NMR-based detection of the molecular topology and conformational dynamics of a catalytically indispensable high-energy state of an adenylate kinase variant. On the basis of matching energy barriers for conformational dynamics and catalytic turnover, it was found that the enzyme's catalytic activity is governed by its dynamic interconversion between the high-energy state and a ground state structure that was determined by X-ray crystallography. Our results show that it is possible to rationally tune enzymes' conformational dynamics and hence their catalytic power--a key aspect in rational design of enzymes catalysing novel reactions.

  2. Dynamic Hybrid Materials: Hydrogel Actuators and Catalytic Microsystems

    Science.gov (United States)

    Zarzar, Lauren Dell

    Dynamic materials which can sense changes in their surroundings and subsequently respond or adapt by autonomously altering their functionality, surface chemistry, transparency, color, wetting behavior, adhesiveness, shape, etc. are primed to be integral components of future "smart" technologies. However, such systems can be quite complex and often require intricate coordination between both chemical and mechanical inputs/outputs as well as the combination of multiple materials working cooperatively to achieve the proper functionality. It is critical to not only understand the fundamental behaviors of existing dynamic chemo-mechanical systems, but also to apply that knowledge and explore new avenues for design of novel materials platforms which could provide a basis for future adaptive technologies. Part 1 explores the use of environmentally-sensitive hydrogels, either alone or within arrays of high-aspect-ratio nano/microstructures, as chemo-mechanical actuators. Chapters 1 through 7 describe a bio-inspired approach to the design of hybrid actuating surfaces in which the volume-changing hydrogel acts as the "muscle" that reversibly actuates the microstructured "bone". In particular, the different actuation mechanisms arising from variations in how the hydrogel is integrated into the structure array, how chemical signals can be used to manipulate actuation parameters, and finally how such a system may be used for applications ranging from adaptive optics to manipulation of chemical reactions are described. Chapter 8 discusses the use of responsive hydrogel scaffolds as a means to mechanically compress cells and direct differentiation. Part II explores dynamic microsystems involving the integration of catalytic sites within intricately structured 3D microenvironments. Specifically, we explore a generalizable and straightforward route to fabricate microscale patterns of nanocrystalline platinum and palladium using multiphoton lithography. The catalytic, electrical

  3. Catalytic

    Directory of Open Access Journals (Sweden)

    S.A. Hanafi

    2014-03-01

    Full Text Available A series of dealuminated Y-zeolites impregnated by 0.5 wt% Pt catalysts promoted by different amounts of Ni, Pd or Cr (0.3 and 0.6 wt% were prepared and characterized as hydrocracking catalysts. The physicochemical and structural characterization of the solid catalysts were investigated and reported through N2 physisorption, XRD, TGA-DSC, FT-IR and TEM techniques. Solid catalysts surface acidities were investigated through FT-IR spectroscopy aided by pyridine adsorption. The solid catalytic activities were evaluated through hydroconversion of n-hexane and n-heptane employing micro-catalytic pulse technique directly connected to a gas chromatograph analyzer. The thermal stability of the solids was also investigated up to 800 °C. Crystallinity studies using the XRD technique of all modified samples proved analogous to the parent Y-zeolite, exhibiting nearly an amorphous and microcrystalline character of the second metal oxides. Disclosure of bimetallic catalysts crystalline characterization, through XRD, was not viable. The nitrogen adsorption–desorption isotherms for all samples concluded type I adsorption isotherms, without any hysteresis loop, indicating that the entire pore system is composed of micropores. TEM micrographs of the solid catalysts demonstrate well-dispersed Pt, Ni and Cr nanoparticles having sizes of 2–4 nm and 7–8 nm, respectively. The catalytic activity results indicate that the bimetallic (0.5Pt–0.3Cr/D18H–Y catalyst is the most active towards n-hexane and n-heptane isomerization while (0.5Pt–0.6Ni/D18H–Y catalyst can be designed as most suitable as a cracking catalyst.

  4. Dynamic high resolution imaging of rats

    International Nuclear Information System (INIS)

    Miyaoka, R.S.; Lewellen, T.K.; Bice, A.N.

    1990-01-01

    A positron emission tomography with the sensitivity and resolution to do dynamic imaging of rats would be an invaluable tool for biological researchers. In this paper, the authors determine the biological criteria for dynamic positron emission imaging of rats. To be useful, 3 mm isotropic resolution and 2-3 second time binning were necessary characteristics for such a dedicated tomograph. A single plane in which two objects of interest could be imaged simultaneously was considered acceptable. Multi-layered detector designs were evaluated as a possible solution to the dynamic imaging and high resolution imaging requirements. The University of Washington photon history generator was used to generate data to investigate a tomograph's sensitivity to true, scattered and random coincidences for varying detector ring diameters. Intrinsic spatial uniformity advantages of multi-layered detector designs over conventional detector designs were investigated using a Monte Carlo program. As a result, a modular three layered detector prototype is being developed. A module will consist of a layer of five 3.5 mm wide crystals and two layers of six 2.5 mm wide crystals. The authors believe adequate sampling can be achieved with a stationary detector system using these modules. Economical crystal decoding strategies have been investigated and simulations have been run to investigate optimum light channeling methods for block decoding strategies. An analog block decoding method has been proposed and will be experimentally evaluated to determine whether it can provide the desired performance

  5. Conserved water-mediated H-bonding dynamics of catalytic Asn ...

    Indian Academy of Sciences (India)

    Prakash

    Extensive energy minimization and molecular dynamics simulation studies up to 2 ns on all the PDB and solvated structures clearly revealed the involvement of the H-bonding association of the two water molecules in fixing the orientation of the asparagine residue of the catalytic triad. From this study, it is suggested that ...

  6. A Dynamic Supramolecular System Exhibiting Substrate Selectivity in the Catalytic Epoxidation of Olefins

    DEFF Research Database (Denmark)

    Jonsson, Stefan; Odille, Fabrice G. J.; Norrby, Per-Ola

    2005-01-01

    A dynamic supramolecular system involving hydrogen bonding between a Mn(III) salen catalyst and a Zn(II) porphyrin receptor exhibits selectivity for pyridine appended cis-beta-substituted styrene derivatives over phenyl appended derivatives in a catalytic epoxidation reaction....

  7. Conserved water-mediated H-bonding dynamics of catalytic Asn ...

    Indian Academy of Sciences (India)

    Prakash

    [Nandi T K, Bairagya H R, Mukhopadhyay B P, Sekar K, Sukul D and Bera A K 2009 Conserved water-mediated H-bonding dynamics of catalytic. Asn 175 in plant thiol protease; J. Biosci. 34 27–34]. Keywords. Conserved water in molecular recognition; MD simulation; plant cysteine protease. Abbreviations used: CHASA ...

  8. Catalytic properties and dynamic behaviour of uranium complexes

    International Nuclear Information System (INIS)

    Le Marechal, J.F.

    1986-01-01

    The catalytic properties of organometallic uranium III and IV compounds in solution as well as reaction mechanisms are studied. The structure in solution of CpUCl 3 L 2 (L=THF, HMPA, OPPh 3 , OP(OR) 3 ) is investigated. When L=HMPA, the complex exists in two isomers in equilibrium with the L ligands either in trans or mer-cis configuration. The isomerization (Ea=92 kJ mol -1 ) as well as the bimolecular exchange with an outer sphere ligand L are observable in 1 H and 31 P NMR, and quantified with the spin saturation transfer technique in several solvents and at different temperatures between 230 and 330 K. This property is extended to other ligands. The compound U(AlH 4 ) 3 is synthetized. This compound catalyses the hydroalumination of olefins by LiAlH 4 with a very good anti-Markovnikov regioselectivity. A simple mechanism for this reaction is suggested. The reactions of the organoaluminates products with several reactants (D 2 O, I 2 , CH 2 O, Allyl-Br...) has been shown to be a powerful synthetic tool. Some specific alkenes and alkynes exhibit an interesting behaviour as dimerization or β-alkyl elimination which is easily interpreted by our mechanism [fr

  9. Resolution of structural heterogeneity in dynamic crystallography.

    Science.gov (United States)

    Ren, Zhong; Chan, Peter W Y; Moffat, Keith; Pai, Emil F; Royer, William E; Šrajer, Vukica; Yang, Xiaojing

    2013-06-01

    Dynamic behavior of proteins is critical to their function. X-ray crystallography, a powerful yet mostly static technique, faces inherent challenges in acquiring dynamic information despite decades of effort. Dynamic `structural changes' are often indirectly inferred from `structural differences' by comparing related static structures. In contrast, the direct observation of dynamic structural changes requires the initiation of a biochemical reaction or process in a crystal. Both the direct and the indirect approaches share a common challenge in analysis: how to interpret the structural heterogeneity intrinsic to all dynamic processes. This paper presents a real-space approach to this challenge, in which a suite of analytical methods and tools to identify and refine the mixed structural species present in multiple crystallographic data sets have been developed. These methods have been applied to representative scenarios in dynamic crystallography, and reveal structural information that is otherwise difficult to interpret or inaccessible using conventional methods.

  10. Effects of FGFR2 kinase activation loop dynamics on catalytic activity.

    Directory of Open Access Journals (Sweden)

    Jerome M Karp

    2017-02-01

    Full Text Available The structural mechanisms by which receptor tyrosine kinases (RTKs regulate catalytic activity are diverse and often based on subtle changes in conformational dynamics. The regulatory mechanism of one such RTK, fibroblast growth factor receptor 2 (FGFR2 kinase, is still unknown, as the numerous crystal structures of the unphosphorylated and phosphorylated forms of the kinase domains show no apparent structural change that could explain how phosphorylation could enable catalytic activity. In this study, we use several enhanced sampling molecular dynamics (MD methods to elucidate the structural changes to the kinase's activation loop that occur upon phosphorylation. We show that phosphorylation favors inward motion of Arg664, while simultaneously favoring outward motion of Leu665 and Pro666. The latter structural change enables the substrate to bind leading to its resultant phosphorylation. Inward motion of Arg664 allows it to interact with the γ-phosphate of ATP as well as the substrate tyrosine. We show that this stabilizes the tyrosine and primes it for the catalytic phosphotransfer, and it may lower the activation barrier of the phosphotransfer reaction. Our work demonstrates the value of including dynamic information gleaned from computer simulation in deciphering RTK regulatory function.

  11. Dynamics of High-Resolution Networks

    DEFF Research Database (Denmark)

    Sekara, Vedran

    NETWORKS are everywhere. From the smallest confines of the cells within our bodies to the webs of social relations across the globe. Networks are not static, they constantly change, adapt, and evolve to suit new conditions. In order to understand the fundamental laws that govern networks we need...... the unprecedented amounts of information collected by mobile phones to gain detailed insight into the dynamics of social systems. This dissertation presents an unparalleled data collection campaign, collecting highly detailed traces for approximately 1000 people over the course of multiple years. The availability...

  12. Merging Iron Catalysis and Biocatalysis-Iron Carbonyl Complexes as Efficient Hydrogen Autotransfer Catalysts in Dynamic Kinetic Resolutions

    KAUST Repository

    El-Sepelgy, Osama

    2016-09-29

    A dual catalytic iron/lipase system has been developed and applied in the dynamic kinetic resolution of benzylic and aliphatic secondary alcohols. A detailed study of the Knölker-type iron complexes demonstrated the hydrogen autotransfer of alcohols to proceed under mild reaction conditions and allowed the combination with the enzymatic resolution. Different racemic alcohols were efficiently converted to chiral acetates in good yields and with excellent enantioselectivities. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim

  13. Catalytic Features of the Botulinum Neurotoxin A Light Chain Revealed by High Resolution Structure of an Inhibitory Peptide Complex

    Energy Technology Data Exchange (ETDEWEB)

    Silvaggi,N.; Wilson, D.; Tzipori, S.; Allen, K.

    2008-01-01

    The Clostridium botulinum neurotoxin serotype A light chain (BoNT/A-LC) is a Zn(II)-dependent metalloprotease that blocks the release of acetylcholine at the neuromuscular junction by cleaving SNAP-25, one of the SNARE proteins required for exocytosis. Because of the potential for use of the toxin in bioterrorism and the increasingly widespread application of the toxin in the medical field, there is significant interest in the development of small-molecule inhibitors of the metalloprotease. Efforts to design such inhibitors have not benefited from knowledge of how peptides bind to the active site since the enzyme-peptide structures available previously either were not occupied in the vicinity of the catalytic Zn(II) ion or did not represent the product of SNAP-25 substrate cleavage. Herein we report the 1.4 Angstroms-resolution X-ray crystal structure of a complex between the BoNT/A-LC and the inhibitory peptide N-Ac-CRATKML, the first structure of the light chain with an inhibitory peptide bound at the catalytic Zn(II) ion. The peptide is bound with the Cys S? atom coordinating the metal ion. Surprisingly, the cysteine sulfur is oxidized to the sulfenic acid form. Given the unstable nature of this species in solution, is it likely that oxidation occurs on the enzyme. In addition to the peptide-bound structure, we report two structures of the unliganded light chain with and without the Zn(II) cofactor bound at 1.25 and 1.20 Angstroms resolution, respectively. The two structures are nearly identical, confirming that the Zn(II) ion plays a purely catalytic role. Additionally, the structure of the Zn(II)-bound uncomplexed enzyme allows identification of the catalytic water molecule and a second water molecule that occupies the same position as the peptidic oxygen in the tetrahedral intermediate. This observation suggests that the enzyme active site is prearranged to stabilize the tetrahedral intermediate of the protease reaction.

  14. Instrumental resolution effects in neutron scattering studies of protein dynamics

    Science.gov (United States)

    Nickels, Jonathan D.

    2013-10-01

    In this study, the dynamics of Green Fluorescent protein (GFP) are analyzed using three neutron scattering spectrometers. We focus on the effect of instrumental energy resolution in the analysis of the elastic incoherent structure factor (EISF) and mean square displacement (MSD). This topic still remains a source of controversy. Our data clearly demonstrate the presence of the resolution effect in the dynamic transition for hydrated protein and the onset of translational motions in hydration water consistent with previous results from quasielastic neutron scattering. The 190 K onset of motions in hydration water observed at ∼1 ns is also consistent with a Tg of hydration water below 190 K.

  15. Dynamic\tmodelling of catalytic three-phase reactors for hydrogenation and oxidation processes

    Directory of Open Access Journals (Sweden)

    Salmi T.

    2000-01-01

    Full Text Available The dynamic modelling principles for typical catalytic three-phase reactors, batch autoclaves and fixed (trickle beds were described. The models consist of balance equations for the catalyst particles as well as for the bulk phases of gas and liquid. Rate equations, transport models and mass balances were coupled to generalized heterogeneous models which were solved with respect to time and space with algorithms suitable for stiff differential equations. The aspects of numerical solution strategies were discussed and the procedure was illustrated with three case studies: hydrogenation of aromatics, hydrogenation of aldehydes and oxidation of ferrosulphate. The case studies revealed the importance of mass transfer resistance inside the catalyst pallets as well as the dynamics of the different phases being present in the reactor. Reliable three-phase reactor simulation and scale-up should be based on dynamic heterogeneous models.

  16. Real time SQUID dynamics revealed using high resolution cryogenic sampler

    International Nuclear Information System (INIS)

    Faris, S.M.; Pedersen, N.F.

    1981-01-01

    Real time measurements of SQUID dynamics have been performed using a fast cryogenic sampler based on Josephson junction electronics. Complex waveforms representing the switching of a SQUID from one voltage state to another are obtained with time and current resolution of 10 ps and 1 μA, respectively. With this setup, it is possible to demonstrate the interaction between the internal SQUID dynamics (resonances) and the load. The interaction depends on the details of the bias and control currents. (orig.)

  17. CATALYTIC KINETIC RESOLUTION OF 5-ALKOXY-2(5H)-FURANONES

    NARCIS (Netherlands)

    FABER, WS; Kok, Johan C; DELANGE, B; FERINGA, BL; Faber, Wijnand S.; Lange, Ben de; Feringa, Bernard

    1994-01-01

    The kinetic resolution of racemic 5-alkoxy-2(5H)-furanones, using a chiral aminoalcohol catalyzed 1-4-addition of arylthiols, was examined. Using various butenolides it was shown that a gamma-alkoxy substituent appears to be essential to reach high enantioselectivities whereas electron-donating

  18. Conformational flexibility in the catalytic triad revealed by the high-resolution crystal structure of Streptomyces erythraeus trypsin in an unliganded state

    Energy Technology Data Exchange (ETDEWEB)

    Blankenship, Elise; Vukoti, Krishna [Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH 44106 (United States); Miyagi, Masaru, E-mail: mxm356@cwru.edu [Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH 44106 (United States); Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH 44106 (United States); Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH 44106 (United States); Lodowski, David T., E-mail: mxm356@cwru.edu [Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH 44106 (United States); Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH 44106 (United States)

    2014-03-01

    This work reports the first sub-angstrom resolution structure of S. erythraeus trypsin. The detailed model of a prototypical serine protease at a catalytically relevant pH with an unoccupied active site is presented and is compared with other high-resolution serine protease structures. With more than 500 crystal structures determined, serine proteases make up greater than one-third of all proteases structurally examined to date, making them among the best biochemically and structurally characterized enzymes. Despite the numerous crystallographic and biochemical studies of trypsin and related serine proteases, there are still considerable shortcomings in the understanding of their catalytic mechanism. Streptomyces erythraeus trypsin (SET) does not exhibit autolysis and crystallizes readily at physiological pH; hence, it is well suited for structural studies aimed at extending the understanding of the catalytic mechanism of serine proteases. While X-ray crystallographic structures of this enzyme have been reported, no coordinates have ever been made available in the Protein Data Bank. Based on this, and observations on the extreme stability and unique properties of this particular trypsin, it was decided to crystallize it and determine its structure. Here, the first sub-angstrom resolution structure of an unmodified, unliganded trypsin crystallized at physiological pH is reported. Detailed structural analysis reveals the geometry and structural rigidity of the catalytic triad in the unoccupied active site and comparison to related serine proteases provides a context for interpretation of biochemical studies of catalytic mechanism and activity.

  19. NMR Structure and Dynamics of the Resuscitation Promoting Factor RpfC Catalytic Domain.

    Directory of Open Access Journals (Sweden)

    Vincenzo Maione

    Full Text Available Mycobacterium tuberculosis latent infection is maintained for years with no clinical symptoms and no adverse effects for the host. The mechanism through which dormant M. tuberculosis resuscitates and enters the cell cycle leading to tuberculosis is attracting much interest. The RPF family of proteins has been found to be responsible for bacteria resuscitation and normal proliferation. This family of proteins in M. tuberculosis is composed by five homologues (named RpfA-E and understanding their conformational, structural and functional peculiarities is crucial to the design of therapeutic strategies.Therefore, we report the structural and dynamics characterization of the catalytic domain of RpfC from M. tubercolosis by combining Nuclear Magnetic Resonance, Circular Dichroism and Molecular Dynamics data. We also show how the formation of a disulfide bridge, highly conserved among the homologues, is likely to modulate the shape of the RpfC hydrophobic catalytic cleft. This might result in a protein function regulation via a "conformational editing" through a disulfide bond formation.

  20. Relevance and bio-catalytic strategies for the kinetic resolution of ketoprofen towards dexketoprofen.

    Science.gov (United States)

    Toledo, María Victoria; Briand, Laura Estefanía

    2017-11-10

    This review presents the most relevant investigations concerning the biocatalytic kinetic resolution of racemic ketoprofen to dexketoprofen for the last 22 years. The advantages related to the administration of the dex-enantiomer in terms of human health, the so called "chiral switch" in the pharmaceutical industry and the sustainability of biotransformations have been the driving forces to develop innovative technology to obtain dexketoprofen. In particular, the kinetic resolution of racemic ketoprofen through enantiomeric esterification and hydrolysis using lipases as biocatalysts are thoroughly revised and commented upon. In this context, the biocatalysts, acyl-acceptors (alcohols), reaction conditions, conversion, enantiomeric excess, and enantiomeric ratio among others are discussed. Moreover, the investigations concerning scaling up processes in order to obtain an optically pure enantiomer of the profen are presented. Finally, some guidelines about perspectives of the technology and research opportunities are given.

  1. Structures of intermediates along the catalytic cycle of terminal deoxynucleotidyltransferase: dynamical aspects of the two-metal ion mechanism.

    Science.gov (United States)

    Gouge, Jérôme; Rosario, Sandrine; Romain, Félix; Beguin, Pierre; Delarue, Marc

    2013-11-15

    Terminal deoxynucleotidyltransferase (Tdt) is a non-templated eukaryotic DNA polymerase of the polX family that is responsible for the random addition of nucleotides at the V(D)J junctions of immunoglobulins and T-cell receptors. Here we describe a series of high-resolution X-ray structures that mimic the pre-catalytic state, the post-catalytic state and a competent state that can be transformed into the two other ones in crystallo via the addition of dAMPcPP and Zn(2+), respectively. We examined the effect of Mn(2+), Co(2+) and Zn(2+) because they all have a marked influence on the kinetics of the reaction. We demonstrate a dynamic role of divalent transition metal ions bound to site A: (i) Zn(2+) (or Co(2+)) in Metal A site changes coordination from octahedral to tetrahedral after the chemical step, which explains the known higher affinity of Tdt for the primer strand when these ions are present, and (ii) metal A has to leave to allow the translocation of the primer strand and to clear the active site, a typical feature for a ratchet-like mechanism. Except for Zn(2+), the sugar puckering of the primer strand 3' terminus changes from C2'-endo to C3'-endo during catalysis. In addition, our data are compatible with a scheme where metal A is the last component that binds to the active site to complete its productive assembly, as already inferred in human pol beta. The new structures have potential implications for modeling pol mu, a closely related polX implicated in the repair of DNA double-strand breaks, in a complex with a DNA synapsis. © 2013.

  2. Detectors for high resolution dynamic positron emission tomography

    International Nuclear Information System (INIS)

    Derenzo, S.E.; Budinger, T.F.; Huesman, R.H.

    1985-01-01

    Tomography is the technique of producing a photographic image of an opaque specimen by transmitting a beam of x-rays or gamma rays through the specimen onto an adjacent photographic film. The image results from variations in thickness, density, and chemical composition, of the specimen. This technique is used to study the metabolism of the human brain. This article examines the design of equipment used for high resolution dynamic positron emission tomography. 27 references, 5 figures, 3 tables

  3. The effect of oxygen storage capacity on the dynamic characteristics of an automotive catalytic converter

    International Nuclear Information System (INIS)

    Shamim, Tariq

    2008-01-01

    Automotive catalytic converters, which are employed to reduce engine exhaust emissions, are subjected to highly transient conditions during a typical driving cycle. These transient conditions arise from changes in driving mode, the hysteresis and flow lags of the feedback control system, and result in fluctuations of air-fuel ratio, exhaust gas flow rates and temperatures. The catalyst performance is also strongly influenced by the oxygen storage capacity. This paper presents a computational investigation of the effect of oxygen storage capacity on the dynamic behavior of an automotive catalytic converter subjected to modulations in exhaust gases. The modulations are generated by forcing the temporal variations in exhaust gases air-fuel ratio, gas flow rates and temperatures. The study employs a single-channel based, one-dimensional, non-adiabatic model. The results show that the imposed modulations cause a significant departure in the catalyst behavior from its steady behavior, and the oxygen storage capacity plays an important role in determining the catalyst's response to the imposed modulations. Modulations and oxygen storage capacity are found to have relatively greater influence on the catalyst's performance near stoichiometric conditions

  4. Molecular dynamics characterization of five pathogenic factor X mutants associated with decreased catalytic activity

    KAUST Repository

    Abdel-Azeim, Safwat

    2014-11-11

    Factor X (FX) is one of the major players in the blood coagulation cascade. Upon activation to FXa, it converts prothrombin to thrombin, which in turn converts fibrinogen into fibrin (blood clots). FXa deficiency causes hemostasis defects, such as intracranial bleeding, hemathrosis, and gastrointestinal blood loss. Herein, we have analyzed a pool of pathogenic mutations, located in the FXa catalytic domain and directly associated with defects in enzyme catalytic activity. Using chymotrypsinogen numbering, they correspond to D102N, T135M, V160A, G184S, and G197D. Molecular dynamics simulations were performed for 1.68 μs on the wild-type and mutated forms of FXa. Overall, our analysis shows that four of the five mutants considered, D102N, T135M, V160A, and G184S, have rigidities higher than those of the wild type, in terms of both overall protein motion and, specifically, subpocket S4 flexibility, while S1 is rather insensitive to the mutation. This acquired rigidity can clearly impact the substrate recognition of the mutants.

  5. Dynamic kinetic resolution of allylic sulfoxides by Rh-catalyzed hydrogenation: a combined theoretical and experimental mechanistic study.

    Science.gov (United States)

    Dornan, Peter K; Kou, Kevin G M; Houk, K N; Dong, Vy M

    2014-01-08

    A dynamic kinetic resolution (DKR) of allylic sulfoxides has been demonstrated by combining the Mislow [2,3]-sigmatropic rearrangement with catalytic asymmetric hydrogenation. The efficiency of our DKR was optimized by using low pressures of hydrogen gas to decrease the rate of hydrogenation relative to the rate of sigmatropic rearrangement. Kinetic studies reveal that the rhodium complex acts as a dual-role catalyst and accelerates the substrate racemization while catalyzing olefin hydrogenation. Scrambling experiments and theoretical modeling support a novel mode of sulfoxide racemization which occurs via a rhodium π-allyl intermediate in polar solvents. In nonpolar solvents, however, the substrate racemization is primarily uncatalyzed. Computational studies suggest that the sulfoxide binds to rhodium via O-coordination throughout the catalytic cycle for hydrogenation.

  6. Atomic-scale investigations of the struct. and dynamics of complex catalytic materials

    Energy Technology Data Exchange (ETDEWEB)

    Karl Sohlberg, Drexel University

    2007-05-16

    By some accounts, catalysis impacts ≥ 30% of GDP in developed countries [Maxwell, I. E. Nature 394, 325-326 (1998)]. Catalysis is the enabling technology for petroleum production, for control of gaseous emissions from petroleum combustion, and for the production of industrial and consumer chemicals. Future applications of catalysis are potentially even more far reaching. There is an ever-growing need to move the economy from a fossil-fuel energy base to cleaner alternatives. Hydrogen-based combustion systems and fuel cells could play a dominant role, given a plentiful and inexpensive source of hydrogen. Photocatalysis is the most promising clean technology for hydrogen production, relying solely on water and sunlight, but performance enhancements in photocatalysis are needed to make this technology economically competitive. Given the enormously wide spread utilization of catalysts, even incremental performance enhancements would have far-reaching benefits for multiple end-use sectors. In the area of fuel and chemical production, such improvements would translate into vast reductions in energy consumption. At the consumption end, improvements in the catalysts involved would yield tremendous reductions in pollution. In the area of photocatalysis, such efficiency improvements could finally render hydrogen an economically viable fuel. Prerequisite to the non-empirical design and refinement of improved catalysts is the identification of the atomic-scale structure and properties of the catalytically active sites. This has become a major industrial research priority. The focus of this research program was to combine atomic-resolution Z-contrast electron microscopy with first-principles density functional theory calculations to deliver an atomic-scale description of heterogeneous catalytic systems that could form the basis for non-empirical design of improved catalysts with greater energy efficiency.

  7. Hydrodynamics in adaptive resolution particle simulations: Multiparticle collision dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Alekseeva, Uliana, E-mail: Alekseeva@itc.rwth-aachen.de [Jülich Supercomputing Centre (JSC), Institute for Advanced Simulation (IAS), Forschungszentrum Jülich, D-52425 Jülich (Germany); German Research School for Simulation Sciences (GRS), Forschungszentrum Jülich, D-52425 Jülich (Germany); Winkler, Roland G., E-mail: r.winkler@fz-juelich.de [Theoretical Soft Matter and Biophysics, Institute for Advanced Simulation (IAS), Forschungszentrum Jülich, D-52425 Jülich (Germany); Sutmann, Godehard, E-mail: g.sutmann@fz-juelich.de [Jülich Supercomputing Centre (JSC), Institute for Advanced Simulation (IAS), Forschungszentrum Jülich, D-52425 Jülich (Germany); ICAMS, Ruhr-University Bochum, D-44801 Bochum (Germany)

    2016-06-01

    A new adaptive resolution technique for particle-based multi-level simulations of fluids is presented. In the approach, the representation of fluid and solvent particles is changed on the fly between an atomistic and a coarse-grained description. The present approach is based on a hybrid coupling of the multiparticle collision dynamics (MPC) method and molecular dynamics (MD), thereby coupling stochastic and deterministic particle-based methods. Hydrodynamics is examined by calculating velocity and current correlation functions for various mixed and coupled systems. We demonstrate that hydrodynamic properties of the mixed fluid are conserved by a suitable coupling of the two particle methods, and that the simulation results agree well with theoretical expectations.

  8. Side chain dynamics of carboxyl and carbonyl groups in the catalytic function of Escherichia coli ribonuclease H

    Science.gov (United States)

    Stafford, Kate A.; Ferrage, Fabien; Cho, Jae-Hyun; Palmer, Arthur G.

    2014-01-01

    Many proteins use Asx and Glx (x = n, p, or u) side chains as key functional groups in enzymatic catalysis and molecular recognition. In this study, NMR spin relaxation experiments and molecular dynamics (MD) simulations are used to measure the dynamics of the side chain amide and carboxyl groups, 13Cγ/δ, in Escherichia coli ribonuclease HI (RNase H). Model-free analysis shows that the catalytic residues in RNase H are pre-organized on ps-ns timescales via a network of electrostatic interactions. However, chemical exchange line broadening shows that these residues display significant conformational dynamics on μs – ms timescales upon binding of Mg2+ ions. Two groups of catalytic residues exhibit differential linebroadening, implicating distinct reorganizational processes upon binding of metal ions. These results support the “mobile metal ion” hypothesis, which was inferred from structural studies of RNase H. PMID:24219366

  9. Quantitative evolutionary dynamics using high-resolution lineage tracking.

    Science.gov (United States)

    Levy, Sasha F; Blundell, Jamie R; Venkataram, Sandeep; Petrov, Dmitri A; Fisher, Daniel S; Sherlock, Gavin

    2015-03-12

    Evolution of large asexual cell populations underlies ∼30% of deaths worldwide, including those caused by bacteria, fungi, parasites, and cancer. However, the dynamics underlying these evolutionary processes remain poorly understood because they involve many competing beneficial lineages, most of which never rise above extremely low frequencies in the population. To observe these normally hidden evolutionary dynamics, we constructed a sequencing-based ultra high-resolution lineage tracking system in Saccharomyces cerevisiae that allowed us to monitor the relative frequencies of ∼500,000 lineages simultaneously. In contrast to some expectations, we found that the spectrum of fitness effects of beneficial mutations is neither exponential nor monotonic. Early adaptation is a predictable consequence of this spectrum and is strikingly reproducible, but the initial small-effect mutations are soon outcompeted by rarer large-effect mutations that result in variability between replicates. These results suggest that early evolutionary dynamics may be deterministic for a period of time before stochastic effects become important.

  10. Dynamic Chemical and Structural Changes of Heterogeneous Catalysts Observed in Real Time: From Catalysis-Induced Fluxionality to Catalytic Cycles

    Science.gov (United States)

    2014-11-26

    Changes of Heterogeneous Catalysts Observed in Real Time: From Catalysis -Induced Fluxionality to Catalytic Cycles” (FA9550-12-1-0204) Robert M. Rioux...report The results from “Dynamic Chemical and Structural Changes of Heterogeneous Catalysts Observed in Real Time: From Catalysis -Induced... fuels via the Fischer-Tropsch process. One reaction that is particularly detrimental to the Fischer-Tropsch process is the methanation of carbon

  11. Structure of a catalytic dimer of the α- and β-subunits of the F-ATPase from Paracoccus denitrificans at 2.3 Å resolution

    International Nuclear Information System (INIS)

    Morales-Ríos, Edgar; Montgomery, Martin G.; Leslie, Andrew G. W.; García-Trejo, José J.; Walker, John E.

    2015-01-01

    The structure of the αβ heterodimer of the F-ATPase from the α-proteobacterium P. denitrificans has been determined at 2.3 Å resolution. It corresponds to the ‘open’ or ‘empty’ catalytic interface found in other F-ATPases. The structures of F-ATPases have predominantly been determined from mitochondrial enzymes, and those of the enzymes in eubacteria have been less studied. Paracoccus denitrificans is a member of the α-proteobacteria and is related to the extinct protomitochondrion that became engulfed by the ancestor of eukaryotic cells. The P. denitrificans F-ATPase is an example of a eubacterial F-ATPase that can carry out ATP synthesis only, whereas many others can catalyse both the synthesis and the hydrolysis of ATP. Inhibition of the ATP hydrolytic activity of the P. denitrificans F-ATPase involves the ζ inhibitor protein, an α-helical protein that binds to the catalytic F 1 domain of the enzyme. This domain is a complex of three α-subunits and three β-subunits, and one copy of each of the γ-, δ- and ∊-subunits. Attempts to crystallize the F 1 –ζ inhibitor complex yielded crystals of a subcomplex of the catalytic domain containing the α- and β-subunits only. Its structure was determined to 2.3 Å resolution and consists of a heterodimer of one α-subunit and one β-subunit. It has no bound nucleotides, and it corresponds to the ‘open’ or ‘empty’ catalytic interface found in other F-ATPases. The main significance of this structure is that it aids in the determination of the structure of the intact membrane-bound F-ATPase, which has been crystallized

  12. Structure of a catalytic dimer of the α- and β-subunits of the F-ATPase from Paracoccus denitrificans at 2.3 Å resolution

    Energy Technology Data Exchange (ETDEWEB)

    Morales-Ríos, Edgar; Montgomery, Martin G. [The Medical Research Council Mitochondrial Biology Unit, Cambridge Biomedical Campus, Hills Road, Cambridge CB2 0XY (United Kingdom); Leslie, Andrew G. W. [The Medical Research Council Laboratory of Molecular Biology, Cambridge Biomedical Campus, Francis Crick Avenue, Cambridge CB2 0QH (United Kingdom); García-Trejo, José J. [Universidad Nacional Autónoma de México, Mexico City (Mexico); Walker, John E., E-mail: walker@mrc-mbu.cam.ac.uk [The Medical Research Council Mitochondrial Biology Unit, Cambridge Biomedical Campus, Hills Road, Cambridge CB2 0XY (United Kingdom)

    2015-09-23

    The structure of the αβ heterodimer of the F-ATPase from the α-proteobacterium P. denitrificans has been determined at 2.3 Å resolution. It corresponds to the ‘open’ or ‘empty’ catalytic interface found in other F-ATPases. The structures of F-ATPases have predominantly been determined from mitochondrial enzymes, and those of the enzymes in eubacteria have been less studied. Paracoccus denitrificans is a member of the α-proteobacteria and is related to the extinct protomitochondrion that became engulfed by the ancestor of eukaryotic cells. The P. denitrificans F-ATPase is an example of a eubacterial F-ATPase that can carry out ATP synthesis only, whereas many others can catalyse both the synthesis and the hydrolysis of ATP. Inhibition of the ATP hydrolytic activity of the P. denitrificans F-ATPase involves the ζ inhibitor protein, an α-helical protein that binds to the catalytic F{sub 1} domain of the enzyme. This domain is a complex of three α-subunits and three β-subunits, and one copy of each of the γ-, δ- and ∊-subunits. Attempts to crystallize the F{sub 1}–ζ inhibitor complex yielded crystals of a subcomplex of the catalytic domain containing the α- and β-subunits only. Its structure was determined to 2.3 Å resolution and consists of a heterodimer of one α-subunit and one β-subunit. It has no bound nucleotides, and it corresponds to the ‘open’ or ‘empty’ catalytic interface found in other F-ATPases. The main significance of this structure is that it aids in the determination of the structure of the intact membrane-bound F-ATPase, which has been crystallized.

  13. Adaptation of a wall-catalytic fluorine recombination model to fluid-dynamic computations in an HF laser nozzle

    International Nuclear Information System (INIS)

    Jumper, E.J.; Wilkins, R.G.; Preppernau, B.L.; USAF, Wright-Patterson AFB, OH)

    1985-01-01

    This paper discusses the adaptation of a detailed fluorine wall-recombination model into the fluid-dynamic equations governing the flow of dilute atomic fluorine in a tiny generic-type nozzle reminiscent of those found in HF lasers. The wall-recombination model is briefly described as are the fluid-dynamic equations making up the computational framework in which this study was made. Results are given for a range of nozzle wall temperatures from 450 K to 650 K. These results are compared to those obtained assuming a fully-catalytic wall. 16 references

  14. Conformational dynamics of free and catalytically active thermolysin are indistinguishable by hydrogen/deuterium exchange mass spectrometry.

    Science.gov (United States)

    Liu, Yu-Hong; Konermann, Lars

    2008-06-17

    Conformational dynamics are thought to be a prerequisite for the catalytic activity of enzymes. However, the exact relationship between structural fluctuations and function is not well understood. In this work hydrogen/deuterium exchange (HDX) and electrospray ionization mass spectrometry (ESI-MS) are used for exploring the conformational dynamics of thermolysin. Amide HDX reflects the internal mobility of proteins; regions that undergo frequent unfolding-refolding show faster exchange than segments that are highly stable. Thermolysin is a zinc protease with an active site that is located between two lobes. Substrate turnover is associated with hinge bending that leads to a closed conformation. Product release regenerates the open form, such that steady-state catalysis involves a continuous closing/opening cycle. HDX/ESI-MS with proteolytic peptide mapping in the absence of substrate shows that elements in the periphery of the two lobes are most mobile. A comparison with previous X-ray data suggests that these peripheral regions undergo quite pronounced structural changes during the catalytic cycle. In contrast, active site residues exhibit only a moderate degree of backbone flexibility, and the central zinc appears to be in a fairly rigid environment. The presence of both rigid and moderately flexible elements in the active site may reflect a carefully tuned balance that is required for function. Interestingly, the HDX behavior of catalytically active thermolysin is indistinguishable from that of the free enzyme. This result is consistent with the view that catalytically relevant motions preexist in the resting state and that enzyme function can only be performed within the limitations given by the intrinsic dynamics of the protein. The data presented in this work indicate the prevalence of stochastic elements in the function of thermolysin, rather than supporting a deterministic mechanism.

  15. A High-Resolution Sensor Network for Monitoring Glacier Dynamics

    Science.gov (United States)

    Edwards, S.; Murray, T.; O'Farrell, T.; Rutt, I. C.; Loskot, P.; Martin, I.; Selmes, N.; Aspey, R.; James, T.; Bevan, S. L.; Baugé, T.

    2013-12-01

    Changes in Greenland and Antarctic ice sheets due to ice flow/ice-berg calving are a major uncertainty affecting sea-level rise forecasts. Latterly GNSS (Global Navigation Satellite Systems) have been employed extensively to monitor such glacier dynamics. Until recently however, the favoured methodology has been to deploy sensors onto the glacier surface, collect data for a period of time, then retrieve and download the sensors. This approach works well in less dynamic environments where the risk of sensor loss is low. In more extreme environments e.g. approaching the glacial calving front, the risk of sensor loss and hence data loss increases dramatically. In order to provide glaciologists with new insights into flow dynamics and calving processes we have developed a novel sensor network to increase the robustness of data capture. We present details of the technological requirements for an in-situ Zigbee wireless streaming network infrastructure supporting instantaneous data acquisition from high resolution GNSS sensors thereby increasing data capture robustness. The data obtained offers new opportunities to investigate the interdependence of mass flow, uplift, velocity and geometry and the network architecture has been specifically designed for deployment by helicopter close to the calving front to yield unprecedented detailed information. Following successful field trials of a pilot three node network during 2012, a larger 20 node network was deployed on the fast-flowing Helheim glacier, south-east Greenland over the summer months of 2013. The utilisation of dual wireless transceivers in each glacier node, multiple frequencies and four ';collector' stations located on the valley sides creates overlapping networks providing enhanced capacity, diversity and redundancy of data 'back-haul', even close to ';floor' RSSI (Received Signal Strength Indication) levels around -100 dBm. Data loss through radio packet collisions within sub-networks are avoided through the

  16. Dynamical Response of Catalytic Systems in a CS Corrected Environmental Transmission Electron Microscope

    DEFF Research Database (Denmark)

    Hansen, Thomas Willum; Dunin-Borkowski, Rafal E.; Boothroyd, Chris

    2010-01-01

    . In a catalytic reactor, the particles tend to sinter under reaction conditions resulting in the formation of larger particles and a loss of catalytic activity. Several models of sintering in different systems have been put forward [4,5]. However, most investigations have been post mortem studies, revealing only...... energies and energy barriers for sintering processes can be studied. The surface structures of catalytic materials are highly dependent on the surrounding atmosphere. The combined capabilities of ETEM and image CS correction provide unique possibilities to study this relationship. However, in order...... as function of Ar pressure in the pole piece gap. References [1] I. Chorkendorff and J.W. Niemantsverdriet, Concepts of Modern Catalysis and Kinetics, Wiley-VCH, Weinheim, 2003. [2] www.nacatsoc.org [3] A.K. Datye, J. Catal. 216 (2003) 144. [4] J.T. Richardson and J.G. Crump, J. Catal. 56 (1979) 417. [5] C. H...

  17. Atomic-scale Modelling of Electro-catalytic Surfaces and Dynamic Electrochemical Interfaces

    DEFF Research Database (Denmark)

    Hansen, Martin Hangaard

    or phases are responsible for the observed catalytic activities. For nickel di-phosphide, which is another recently discovered catalyst for the hydrogen evolution reaction, it was possible to determine several facets and active sites, which have advantageous catalytic properties. Chapter 5 presents the new...... evolution reaction. The results show that molybdenum carbides and borides have reactive surfaces, which is not in consistency with their high catalytic activity. A possible active facet is suggested for the molybdenum boride. It is likely, however, that other unexplored active sites, surface terminations...... with experimental observations show that there is a natural limit to how far the reactivity of the catalysts can can be fine-tuned, exclusively using the strain effect, that is imposed by alloying with lanthanides. In chapter 4, calculations are presented for several newly discovered catalysts for the hydrogen...

  18. Catalytic strategies of the hepatitis delta virus ribozyme as probed by molecular dynamics simulations

    Czech Academy of Sciences Publication Activity Database

    Krasovská, Maryna V.; Sefcikova, J.; Špačková, Naďa; Šponer, Jiří; Walter, N. G.

    2005-01-01

    Roč. 22, č. 6 (2005), s. 774 ISSN 0739-1102. [Albany 2005. Conversation /14./. 14.06.2005-18.06.2005, Albany] Institutional research plan: CEZ:AV0Z50040507 Keywords : catalytic strategies * hepatitis delta virus Subject RIV: BO - Biophysics

  19. Structure and Molecular Dynamics Simulations of Protein Tyrosine Phosphatase Non-Receptor 12 Provide Insights into the Catalytic Mechanism of the Enzyme

    Directory of Open Access Journals (Sweden)

    Hui Dong

    2017-12-01

    Full Text Available Protein tyrosine phosphatase non-receptor 12 (PTPN12 is an important protein tyrosine phosphatase involved in regulating cell adhesion and migration as well as tumorigenesis. Here, we solved a crystal structure of the native PTPN12 catalytic domain with the catalytic cysteine (residue 231 in dual conformation (phosphorylated and unphosphorylated. Combined with molecular dynamics simulation data, we concluded that those two conformations represent different states of the protein which are realized during the dephosphorylation reaction. Together with docking and mutagenesis data, our results provide a molecular basis for understanding the catalytic mechanism of PTPN12 and its role in tumorigenesis.

  20. Dynamical and technological consequences of multiple isolas of steady states in a catalytic fluidised-bed reactor

    Directory of Open Access Journals (Sweden)

    Bizon Katarzyna

    2017-09-01

    Full Text Available Steady-state characteristics of a catalytic fluidised bed reactor and its dynamical consequences are analyzed. The occurrence of an untypical steady-state structure manifesting in a form of multiple isolas is described. A two-phase bubbling bed model is used for a quantitative description of the bed of catalyst. The influence of heat exchange intensity and a fluidisation ratio onto the generation of isolated solution branches is presented for two kinetic schemes. Dynamical consequences of the coexistence of such untypical branches of steady states are presented. The impact of linear growth of the fluidisation ratio and step change of the cooling medium temperature onto the desired product yield is analyzed. The results presented in this study confirm that the identification of a region of the occurrence of multiple isolas is important due to their strong impact both on the process start-up and its control.

  1. Computational evaluation of the dynamic fluctuations of peripheral loops enclosing the catalytic tunnel of a family 7 cellobiohydrolase.

    Science.gov (United States)

    Granum, David M; Schutt, Timothy C; Maupin, C Mark

    2014-05-22

    The size and character of the peripheral loops enclosing the active site for cellulase enzymes is believed to play a major role in dictating many critical enzymatic properties. For many cellulases it is observed that fully enclosed active sites forming a tunnel are more conducive to cellobiohydrolase activity and the ability to processively move along the substrate. Conversely, a more open active site groove is indicative of endoglucanase activity. For both cellobiohydrolases and endoglucanases, the loop regions have been implicated in the ability of the enzyme to bind substrate, influence the pKa of active site residues, modulate the catalytic activity, and influence thermal stability. Reported here are constant pH molecular dynamics (CpHMD) simulations that investigate the role of dynamic fluctuations, substrate interactions, and residue pKa values for the peripheral loops enclosing the active site of the cellobiohydrolase Melanocarpus albomyces Cel7B. Two highly flexible loop regions in the free enzyme have been identified, which impact the overall dynamical motions of the enzyme. Charge interactions between Asp198 and Asp367, which reside on two adjacent loops, were found to influence the overall loop conformations and dynamics. In the presence of a substrate the protonation of Asp367, Asp198, and Tyr370 were found to stabilize substrate binding and control the movement of two peripheral loops onto the active site containing the substrate (i.e., clamping down). The substrate-induced response of the loop regions secures the cellulose polymer in the catalytic tunnel and creates an environment that is conducive to hydrolysis of the glycosidic bond.

  2. High Resolution Crystal Structures of Streptococcus pneumoniae Nicotinamidase with Trapped Intermediates Provide Insights into Catalytic Mechanism and Inhibition by Aldehydes∥,‡

    Science.gov (United States)

    French, Jarrod B.; Cen, Yana; Sauve, Anthony A.; Ealick, Steven E.

    2010-01-01

    Nicotinamidases are salvage enzymes that convert nicotinamide to nicotinic acid. These enzymes are essential for the recycling of nicotinamide into NAD+ in most prokaryotes, most single cell and multicellular eukaryotes, but not in mammals. The significance of these enzymes for nicotinamide salvage and for NAD+ homeostasis has increased interest in nicotinamidases as possible antibiotic targets. Nicotinamidases are also regulators of intracellular nicotinamide concentrations, thereby regulating signaling of downstream NAD+ consuming enzymes, such as the NAD+-dependent deacetylases (sirtuins). Here, we report several high resolution crystal structures of the nicotinamidase from Streptococcus pneumoniae (SpNic) in unliganded and ligand-bound forms. The structure of the C136S mutant in complex with nicotinamide provides details about substrate binding while a trapped nicotinoyl-thioester complexed with SpNic reveals the structure of the proposed thioester reaction intermediate. Examination of the active site of SpNic reveals several important features including a metal ion that coordinates the substrate and the catalytically relevant water molecule, and an oxyanion hole which both orients the substrate and offsets the negative charge that builds up during catalysis. Structures of this enzyme with bound nicotinaldehyde inhibitors elucidate the mechanism of inhibition and provide further details about the catalytic mechanism. In addition, we provide a biochemical analysis of the identity and role of the metal ion that orients the ligand in the active site and activates the water molecule responsible for hydrolysis of the substrate. These data provide structural evidence for several proposed reaction intermediates and allow for a more complete understanding of the catalytic mechanism of this enzyme. PMID:20853856

  3. High-resolution crystal structures of Streptococcus pneumoniae nicotinamidase with trapped intermediates provide insights into the catalytic mechanism and inhibition by aldehydes .

    Science.gov (United States)

    French, Jarrod B; Cen, Yana; Sauve, Anthony A; Ealick, Steven E

    2010-10-12

    Nicotinamidases are salvage enzymes that convert nicotinamide to nicotinic acid. These enzymes are essential for the recycling of nicotinamide into NAD(+) in most prokaryotes and most single-cell and multicellular eukaryotes, but not in mammals. The significance of these enzymes for nicotinamide salvage and for NAD(+) homeostasis has stimulated interest in nicotinamidases as possible antibiotic targets. Nicotinamidases are also regulators of intracellular nicotinamide concentrations, thereby regulating signaling of downstream NAD(+)-consuming enzymes, such as the NAD(+)-dependent deacetylases (sirtuins). Here, we report several high-resolution crystal structures of the nicotinamidase from Streptococcus pneumoniae (SpNic) in unliganded and ligand-bound forms. The structure of the C136S mutant in complex with nicotinamide provides details about substrate binding, while a trapped nicotinoyl thioester in a complex with SpNic reveals the structure of the proposed thioester reaction intermediate. Examination of the active site of SpNic reveals several important features, including a metal ion that coordinates the substrate and the catalytically relevant water molecule and an oxyanion hole that both orients the substrate and offsets the negative charge that builds up during catalysis. Structures of this enzyme with bound nicotinaldehyde inhibitors elucidate the mechanism of inhibition and provide further details about the catalytic mechanism. In addition, we provide a biochemical analysis of the identity and role of the metal ion that orients the ligand in the active site and activates the water molecule responsible for hydrolysis of the substrate. These data provide structural evidence of several proposed reaction intermediates and allow for a more complete understanding of the catalytic mechanism of this enzyme.

  4. High-Resolution Crystal Structures of Streptococcus pneumoniae Nicotinamidase with Trapped Intermediates Provide Insights into the Catalytic Mechanism and Inhibition by Aldehydes

    Energy Technology Data Exchange (ETDEWEB)

    French, Jarrod B.; Cen, Yana; Sauve, Anthony A.; Ealick, Steven E. (Cornell); (Weill-Med)

    2010-11-11

    Nicotinamidases are salvage enzymes that convert nicotinamide to nicotinic acid. These enzymes are essential for the recycling of nicotinamide into NAD{sup +} in most prokaryotes and most single-cell and multicellular eukaryotes, but not in mammals. The significance of these enzymes for nicotinamide salvage and for NAD{sup +} homeostasis has stimulated interest in nicotinamidases as possible antibiotic targets. Nicotinamidases are also regulators of intracellular nicotinamide concentrations, thereby regulating signaling of downstream NAD{sup +}-consuming enzymes, such as the NAD{sup +}-dependent deacetylases (sirtuins). Here, we report several high-resolution crystal structures of the nicotinamidase from Streptococcus pneumoniae (SpNic) in unliganded and ligand-bound forms. The structure of the C136S mutant in complex with nicotinamide provides details about substrate binding, while a trapped nicotinoyl thioester in a complex with SpNic reveals the structure of the proposed thioester reaction intermediate. Examination of the active site of SpNic reveals several important features, including a metal ion that coordinates the substrate and the catalytically relevant water molecule and an oxyanion hole that both orients the substrate and offsets the negative charge that builds up during catalysis. Structures of this enzyme with bound nicotinaldehyde inhibitors elucidate the mechanism of inhibition and provide further details about the catalytic mechanism. In addition, we provide a biochemical analysis of the identity and role of the metal ion that orients the ligand in the active site and activates the water molecule responsible for hydrolysis of the substrate. These data provide structural evidence of several proposed reaction intermediates and allow for a more complete understanding of the catalytic mechanism of this enzyme.

  5. Structural origins for the loss of catalytic activities of bifunctional human LTA4H revealed through molecular dynamics simulations.

    Directory of Open Access Journals (Sweden)

    Sundarapandian Thangapandian

    Full Text Available Human leukotriene A4 hydrolase (hLTA4H, which is the final and rate-limiting enzyme of arachidonic acid pathway, converts the unstable epoxide LTA4 to a proinflammatory lipid mediator LTB4 through its hydrolase function. The LTA4H is a bi-functional enzyme that also exhibits aminopeptidase activity with a preference over arginyl tripeptides. Various mutations including E271Q, R563A, and K565A have completely or partially abolished both the functions of this enzyme. The crystal structures with these mutations have not shown any structural changes to address the loss of functions. Molecular dynamics simulations of LTA4 and tripeptide complex structures with functional mutations were performed to investigate the structural and conformation changes that scripts the observed differences in catalytic functions. The observed protein-ligand hydrogen bonds and distances between the important catalytic components have correlated well with the experimental results. This study also confirms based on the structural observation that E271 is very important for both the functions as it holds the catalytic metal ion at its location for the catalysis and it also acts as N-terminal recognition residue during peptide binding. The comparison of binding modes of substrates revealed the structural changes explaining the importance of R563 and K565 residues and the required alignment of substrate at the active site. The results of this study provide valuable information to be utilized in designing potent hLTA4H inhibitors as anti-inflammatory agents.

  6. Development and application of coupled system dynamics and game theory: A dynamic water conflict resolution method.

    Directory of Open Access Journals (Sweden)

    Mehdi Zomorodian

    strategies for the reservoirs using the mixed-strategy game and Markov chain methods. The two models were then evaluated against three performance indices: Reliability, Resilience and Vulnerability (R-R-V. The results showed that, while both models were well capable of dealing with conflict resolution over water resources in the Langat River basin, the second model achieved a substantially improved performance through its ability to deal with dynamicity, complexity and uncertainty in the river system.

  7. Development and application of coupled system dynamics and game theory: A dynamic water conflict resolution method.

    Science.gov (United States)

    Zomorodian, Mehdi; Lai, Sai Hin; Homayounfar, Mehran; Ibrahim, Shaliza; Pender, Gareth

    2017-01-01

    the reservoirs using the mixed-strategy game and Markov chain methods. The two models were then evaluated against three performance indices: Reliability, Resilience and Vulnerability (R-R-V). The results showed that, while both models were well capable of dealing with conflict resolution over water resources in the Langat River basin, the second model achieved a substantially improved performance through its ability to deal with dynamicity, complexity and uncertainty in the river system.

  8. Activation loop dynamics determine the different catalytic efficiencies of B cell- and T cell-specific tec kinases.

    Science.gov (United States)

    Joseph, Raji E; Kleino, Iivari; Wales, Thomas E; Xie, Qian; Fulton, D Bruce; Engen, John R; Berg, Leslie J; Andreotti, Amy H

    2013-08-27

    Itk (interleukin-2-inducible T cell kinase) and Btk (Bruton's tyrosine kinase) are nonreceptor tyrosine kinases of the Tec family that signal downstream of the T cell receptor (TCR) and B cell receptor (BCR), respectively. Despite their high sequence similarity and related signaling roles, Btk is a substantially more active kinase than Itk. We showed that substitution of 6 of the 619 amino acid residues of Itk with the corresponding residues of Btk (and vice versa) was sufficient to completely switch the activities of Itk and Btk. The substitutions responsible for the swap in activity are all localized to the activation segment of the kinase domain. Nuclear magnetic resonance and hydrogen-deuterium exchange mass spectrometry analyses revealed that Itk and Btk had distinct protein dynamics in this region, which could explain the differences in catalytic efficiency between these kinases. Introducing Itk with enhanced activity into T cells led to enhanced and prolonged TCR signaling compared to that in cells with wild-type Itk. These findings imply that evolutionary pressures have led to Tec kinases having distinct enzymatic properties, depending on the cellular context. We suggest that the weaker catalytic activities of T cell-specific kinases serve to regulate cellular activation and prevent aberrant immune responses.

  9. Evaluations of high-resolution dynamically downscaled ensembles over the contiguous United States Climate Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Zobel, Zachary; Wang, Jiali; Wuebbles, Donald J.; Kotamarthi, V. Rao

    2018-02-01

    This study uses Weather Research and Forecast (WRF) model to evaluate the performance of six dynamical downscaled decadal historical simulations with 12-km resolution for a large domain (7200 x 6180 km) that covers most of North America. The initial and boundary conditions are from three global climate models (GCMs) and one reanalysis data. The GCMs employed in this study are the Geophysical Fluid Dynamics Laboratory Earth System Model with Generalized Ocean Layer Dynamics component, Community Climate System Model, version 4, and the Hadley Centre Global Environment Model, version 2-Earth System. The reanalysis data is from the National Centers for Environmental Prediction-US. Department of Energy Reanalysis II. We analyze the effects of bias correcting, the lateral boundary conditions and the effects of spectral nudging. We evaluate the model performance for seven surface variables and four upper atmospheric variables based on their climatology and extremes for seven subregions across the United States. The results indicate that the simulation’s performance depends on both location and the features/variable being tested. We find that the use of bias correction and/or nudging is beneficial in many situations, but employing these when running the RCM is not always an improvement when compared to the reference data. The use of an ensemble mean and median leads to a better performance in measuring the climatology, while it is significantly biased for the extremes, showing much larger differences than individual GCM driven model simulations from the reference data. This study provides a comprehensive evaluation of these historical model runs in order to make informed decisions when making future projections.

  10. Thiazolidinones derived from dynamic systemic resolution of complex reversible-reaction networks.

    Science.gov (United States)

    Zhang, Yan; Ramström, Olof

    2014-03-17

    A complex dynamic system based on a network of multiple reversible reactions has been established. The network was applied to a dynamic systemic resolution protocol based on kinetically controlled lipase-catalyzed transformations. This resulted in the formation of cyclized products, where two thiazolidinone compounds were efficiently produced from a range of potential transformations.

  11. Dynamic kinetic resolution: alternative approach in optimizing S-ibuprofen production.

    Science.gov (United States)

    Fazlena, H; Kamaruddin, A H; Zulkali, M M D

    2006-03-01

    A lipase catalysed enantioselective hydrolysis process under in situ racemization of the remaining (R)-ibuprofen ester substrate with sodium hydroxide as the catalyst was developed for the production of S-ibuprofen from (R,S)-ibuprofen ester in isooctane. Detailed investigations on parameters study indicated that 0.5 M NaOH, addition of 20% (v/v) co-solvent (dimethyl sulphoxide), operating temperature of 45 degrees C, and 40 mmol/L substrate gave 86% conversion and 99.4% optical purity of S-ibuprofen in dynamic kinetic resolution. Meanwhile, in common enzymatic kinetic resolution process, only 42% conversion of the racemate and 93% enantiomeric excess of the product was obtained which are of lower values as compared to dynamic kinetic resolution. The S-ibuprofen produced during each process was evaluated and approximately 50% increment in concentration of S-acid product was produced when dynamic kinetic resolution was applied into the process.

  12. Data Driven Approach for High Resolution Population Distribution and Dynamics Models

    Energy Technology Data Exchange (ETDEWEB)

    Bhaduri, Budhendra L [ORNL; Bright, Eddie A [ORNL; Rose, Amy N [ORNL; Liu, Cheng [ORNL; Urban, Marie L [ORNL; Stewart, Robert N [ORNL

    2014-01-01

    High resolution population distribution data are vital for successfully addressing critical issues ranging from energy and socio-environmental research to public health to human security. Commonly available population data from Census is constrained both in space and time and does not capture population dynamics as functions of space and time. This imposes a significant limitation on the fidelity of event-based simulation models with sensitive space-time resolution. This paper describes ongoing development of high-resolution population distribution and dynamics models, at Oak Ridge National Laboratory, through spatial data integration and modeling with behavioral or activity-based mobility datasets for representing temporal dynamics of population. The model is resolved at 1 km resolution globally and describes the U.S. population for nighttime and daytime at 90m. Integration of such population data provides the opportunity to develop simulations and applications in critical infrastructure management from local to global scales.

  13. Super-resolution optical microscopy for studying membrane structure and dynamics.

    Science.gov (United States)

    Sezgin, Erdinc

    2017-07-12

    Investigation of cell membrane structure and dynamics requires high spatial and temporal resolution. The spatial resolution of conventional light microscopy is limited due to the diffraction of light. However, recent developments in microscopy enabled us to access the nano-scale regime spatially, thus to elucidate the nanoscopic structures in the cellular membranes. In this review, we will explain the resolution limit, address the working principles of the most commonly used super-resolution microscopy techniques and summarise their recent applications in the biomembrane field.

  14. Oscillatory Behavior during the Catalytic Partial Oxidation of Methane: Following Dynamic Structural Changes of Palladium Using the QEXAFS Technique

    DEFF Research Database (Denmark)

    Stoetzel, Jan; Frahm, Ronald; Kimmerle, Bertram

    2012-01-01

    as a combination of total oxidation and reforming in the catalytic capillary reactor was observed. This change in catalytic performance was directly linked to changes in the oxidation state of the Pd/Al2O3 catalysts at different positions along the catalytic reactor. During the ignition of the catalytic partial......Pd/Al2O3 catalysts oscillate between ignition and extinction of the catalytic partial oxidation of methane when they are exposed to a 2:1 reaction mixture of methane and oxygen. The oscillations of the catalytic performance and the structure of Pd/Al2O3 catalysts in a fixed-bed reactor were...... by the oven temperature than the ignition behavior of the catalytic partial oxidation of methane. This indicates that deactivation is caused by an autoreduction of the palladium at the beginning of the catalyst bed due to the high temperature achieved by total oxidation of methane....

  15. Experimental study of vaporization effect on steady state and dynamic behavior of catalytic pellets

    NARCIS (Netherlands)

    Kulikov, A.V.; Kuzin, N.A.; Shigarov, A.B.; Kirillov, V.A.; Westerterp, K.R.; Kronberg, Alexandre E.

    2001-01-01

    The impact of the combined evaporation of the liquid phase and reaction on single catalyst pellet performance has been studied experimentally. The exothermic, catalyzed hydrogenation of α-methylstyrene (AMS) to cumene has been employed as a model reaction. Steady state and dynamic experiments have

  16. A COMPARATIVE ANALYSIS OF DISPUTE RESOLUTION DYNAMICS IN ASIA

    Directory of Open Access Journals (Sweden)

    Pawel Voronin

    2014-01-01

    Full Text Available China’s rise to prominence in the international community following the end of the Cold War, the growth in economic power and population numbers project that China will become the leading world power within several decades, regardless of the course its government takes. The article aimes to contribute to answering the question whether this rise will be peaceful through a comparative analysis of resolved and unresolved territorial disputes between China and groups of neighbouring states between 1986 and 2013. While previous studies have focused rather exclusively on Chinese behaviour, this text will examine both sides of the dispute and the behavior of the parties in light of regional dynamics

  17. Hybrid resolution approaches for dynamic assignment problem of reusable containers

    Directory of Open Access Journals (Sweden)

    Ech-Charrat Mohammed Rida

    2017-01-01

    Full Text Available In this study, we are interested in the reusing activities of reverse logistics. We focus on the dynamic assignment of reusable containers problem (e.g. gas bottles, beverages, pallets, maritime containers, etc.. The objective is to minimize the collect, reloading, storage and redistribution operations costs over a fixed planning horizon taking into account the greenhouse gas emissions. We present a new generic Mixed Integer Programming (MIP model for the problem. The proposed model was solved using the IBM ILOG CPLEX optimization software; this method yield exact solutions, but it is very time consuming. So we adapted two hybrid approaches using a genetic algorithm to solve the problem at a reduced time (The second hybrid approach is enhanced with a local search procedure based on the Variable Neighborhood Search VNS. The numerical results show that both developed hybrid approaches generate high-quality solutions in a moderate computational time, especially the second hybrid method.

  18. Sensitive high-resolution white light Schlieren technique with a large dynamic range for the investigation of ablation dynamics

    NARCIS (Netherlands)

    Vogel, Alfred; Apitz, Ingo; Freidank, Sebastian; Dijkink, R.J.

    2006-01-01

    We developed a modified Hoffman contrast technique with a 12 ns pulsed incoherent extended white-light source that enables an easily interpretable visualization of ablation plumes with high resolution, a large dynamic range, and color information. By comparison, a conventional dark-field setup with

  19. Crystal structure of the catalytic core domain of the family 6 cellobiohydrolase II, Cel6A, from Humicola insolens, at 1.92 A resolution.

    Science.gov (United States)

    Varrot, A; Hastrup, S; Schülein, M; Davies, G J

    1999-01-15

    The three-dimensional structure of the catalytic core of the family 6 cellobiohydrolase II, Cel6A (CBH II), from Humicola insolens has been determined by X-ray crystallography at a resolution of 1.92 A. The structure was solved by molecular replacement using the homologous Trichoderma reesei CBH II as a search model. The H. insolens enzyme displays a high degree of structural similarity with its T. reesei equivalent. The structure features both O- (alpha-linked mannose) and N-linked glycosylation and a hexa-co-ordinate Mg2+ ion. The active-site residues are located within the enclosed tunnel that is typical for cellobiohydrolase enzymes and which may permit a processive hydrolysis of the cellulose substrate. The close structural similarity between the two enzymes implies that kinetics and chain-end specificity experiments performed on the H. insolens enzyme are likely to be applicable to the homologous T. reesei enzyme. These cast doubt on the description of cellobiohydrolases as exo-enzymes since they demonstrated that Cel6A (CBH II) shows no requirement for non-reducing chain-ends, as had been presumed. There is no crystallographic evidence in the present structure to support a mechanism involving loop opening, yet preliminary modelling experiments suggest that the active-site tunnel of Cel6A (CBH II) is too narrow to permit entry of a fluorescenyl-derivatized substrate, known to be a viable substrate for this enzyme.

  20. Flow dynamics study of catalyst powder in catalytic cracking unit for troubleshooting

    Directory of Open Access Journals (Sweden)

    Yelgaonkar Vivek

    2017-12-01

    Full Text Available Gamma scanning and radiotracer applications are very effective and inexpensive tools to understand and optimize the process as well as troubleshoot the various types of problems in many chemical, petrochemical industries and refineries. These techniques are non-invasive; hence, the problems can be pinpointed online, which leads to reduce the downtime, schedule the shutdown and maintenance of the plant equipment, rendering huge economic benefits. In a leading refinery of India, the catalytic cracking unit (CCU was malfunctioning. It was suspected by the refinery engineers that the catalyst powder was being carried over to the fractionator, which could have led to erosion of the fractionator column internals resulting in their rupture, and consequentially, to the fire hazard. To understand the flow behaviour of the catalyst powder and to ensure the mechanical integrity, catalyst accumulation and choking, both radiotracer study and gamma scanning of the CCU reactor was carried out. The reactor consists of a riser, three primary cyclones and three secondary cyclones. Gamma scanning of the reactor was carried out with the help of an automatic gamma scanner using 1.8 GBq of Co-60 sealed source. Results showed that the catalyst powder was accumulated in one of the secondary cyclones and uneven density distribution was observed in another secondary cyclone. The radiotracer study was carried out using the irradiated catalyst powder as a radiotracer, which contains 0.9 GBq of Na-24. The radiotracer was injected in the reactor through the specially fabricated injection system. Radiation measurement was done using the thermally insulated and collimated NaI(Tl scintillation detectors located at various strategic locations coupled to a multi-detector data acquisition system. The data were mathematically analysed. It was confirmed that the catalyst powder was accumulated in one of the secondary cyclones with no flow downwards. This resulted in excess powder

  1. Cations and hydration in catalytic RNA: Molecular dynamics of the hepatitis delta virus ribozyme

    Czech Academy of Sciences Publication Activity Database

    Krasovská, Maryna V.; Šefčíková, J.; Réblová, Kamila; Schneider, Bohdan; Walter, N.G.; Šponer, Jiří

    2006-01-01

    Roč. 91, č. 2 (2006), s. 626-638 ISSN 0006-3495 R&D Projects: GA ČR(CZ) GA203/05/0388; GA ČR(CZ) GA203/05/0009; GA AV ČR(CZ) 1QS500040581; GA MŠk(CZ) LC512 Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z40550506 Keywords : molecular dynamics * cations * hydration Subject RIV: BO - Biophysics Impact factor: 4.757, year: 2006

  2. Lipase/Ruthenium-Catalyzed Dynamic Kinetic Resolution of β-Hydroxyalkyl ferrocene Derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Han Ki; Ahn, Yang Soo [Pohang University of Science and Technology, Pohang (Korea, Republic of)

    2004-10-15

    An efficient dynamic kinetic resolution of racemic β-hydroxyalkyl ferrocene and 1,1'-bis(β-hydroxyalkyl)- ferrocene derivatives was achieved using lipase/ruthenium-catalyzed transesterification in the presence of an acyl donor. The racemic β-hydroxyalkyl ferrocene derivatives were successfully transformed to the corresponding chiral acetates of high optical purities in high yields.

  3. High spatial resolution three-dimensional mapping of vegetation spectral dynamics using computer vision

    Science.gov (United States)

    Jonathan P. Dandois; Erle C. Ellis

    2013-01-01

    High spatial resolution three-dimensional (3D) measurements of vegetation by remote sensing are advancing ecological research and environmental management. However, substantial economic and logistical costs limit this application, especially for observing phenological dynamics in ecosystem structure and spectral traits. Here we demonstrate a new aerial remote sensing...

  4. Investigation of Coal-biomass Catalytic Gasification using Experiments, Reaction Kinetics and Computational Fluid Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Battaglia, Francine [Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States); Agblevor, Foster [Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States); Klein, Michael [Univ. of Delaware, Newark, DE (United States); Sheikhi, Reza [Northeastern Univ., Boston, MA (United States)

    2015-12-31

    A collaborative effort involving experiments, kinetic modeling, and computational fluid dynamics (CFD) was used to understand co-gasification of coal-biomass mixtures. The overall goal of the work was to determine the key reactive properties for coal-biomass mixed fuels. Sub-bituminous coal was mixed with biomass feedstocks to determine the fluidization and gasification characteristics of hybrid poplar wood, switchgrass and corn stover. It was found that corn stover and poplar wood were the best feedstocks to use with coal. The novel approach of this project was the use of a red mud catalyst to improve gasification and lower gasification temperatures. An important results was the reduction of agglomeration of the biomass using the catalyst. An outcome of this work was the characterization of the chemical kinetics and reaction mechanisms of the co-gasification fuels, and the development of a set of models that can be integrated into other modeling environments. The multiphase flow code, MFIX, was used to simulate and predict the hydrodynamics and co-gasification, and results were validated with the experiments. The reaction kinetics modeling was used to develop a smaller set of reactions for tractable CFD calculations that represented the experiments. Finally, an efficient tool was developed, MCHARS, and coupled with MFIX to efficiently simulate the complex reaction kinetics.

  5. Molecular dynamics study of Xe bubble re-solution in UO 2

    Science.gov (United States)

    Govers, K.; Bishop, C. L.; Parfitt, D. C.; Lemehov, S. E.; Verwerft, M.; Grimes, R. W.

    2012-01-01

    In-pile diffusion of fission gas is generally modeled through an effective diffusion coefficient that must take into account various phenomena occurring at the grain scale. One of these relates to the trapping of gas by intragranular bubbles. This trapping is only temporary, because the gas is brought back into atomic solution through interactions with fission fragments or fast neutrons, the so-called resolution process. In this work, we investigate the resolution process with molecular dynamics techniques. For low-energy interactions (simulations indicate that low-energy interactions (PKA) are not effective in the resolution process. The high energy interactions destroy smaller bubbles completely and bring a quasi-constant number of gas atoms in resolution when they interact with larger bubbles.

  6. Towards high resolution mapping of 3-D mesoscale dynamics from observations

    Directory of Open Access Journals (Sweden)

    B. Buongiorno Nardelli

    2012-10-01

    Full Text Available The MyOcean R&D project MESCLA (MEsoSCaLe dynamical Analysis through combined model, satellite and in situ data was devoted to the high resolution 3-D retrieval of tracer and velocity fields in the oceans, based on the combination of in situ and satellite observations and quasi-geostrophic dynamical models. The retrieval techniques were also tested and compared with the output of a primitive equation model, with particular attention to the accuracy of the vertical velocity field as estimated through the Q vector formulation of the omega equation. The project focused on a test case, covering the region where the Gulf Stream separates from the US East Coast. This work demonstrated that innovative methods for the high resolution mapping of 3-D mesoscale dynamics from observations can be used to build the next generations of operational observation-based products.

  7. xMDFF: molecular dynamics flexible fitting of low-resolution X-ray structures

    International Nuclear Information System (INIS)

    McGreevy, Ryan; Singharoy, Abhishek; Li, Qufei; Zhang, Jingfen; Xu, Dong; Perozo, Eduardo; Schulten, Klaus

    2014-01-01

    A new real-space refinement method for low-resolution X-ray crystallography is presented. The method is based on the molecular dynamics flexible fitting protocol targeted at addressing large-scale deformations of the search model to achieve refinement with minimal manual intervention. An explanation of the method is provided, augmented by results from the refinement of both synthetic and experimental low-resolution data, including an independent electrophysiological verification of the xMDFF-refined crystal structure of a voltage-sensor protein. X-ray crystallography remains the most dominant method for solving atomic structures. However, for relatively large systems, the availability of only medium-to-low-resolution diffraction data often limits the determination of all-atom details. A new molecular dynamics flexible fitting (MDFF)-based approach, xMDFF, for determining structures from such low-resolution crystallographic data is reported. xMDFF employs a real-space refinement scheme that flexibly fits atomic models into an iteratively updating electron-density map. It addresses significant large-scale deformations of the initial model to fit the low-resolution density, as tested with synthetic low-resolution maps of d-ribose-binding protein. xMDFF has been successfully applied to re-refine six low-resolution protein structures of varying sizes that had already been submitted to the Protein Data Bank. Finally, via systematic refinement of a series of data from 3.6 to 7 Å resolution, xMDFF refinements together with electrophysiology experiments were used to validate the first all-atom structure of the voltage-sensing protein Ci-VSP

  8. Tropical Pacific internal atmospheric dynamics and resolution in a coupled GCM

    Science.gov (United States)

    Lopez, Hosmay; Kirtman, Ben P.

    2015-01-01

    A noise reduction technique, namely the interactive ensemble (IE) approach is adopted to reduce noise at the air-sea interface due to internal atmospheric dynamics in a state-of-the-art coupled general circulation model (CGCM). The IE technique uses multiple realization of atmospheric general circulation models coupled to a single ocean general circulation model. The ensembles mean fluxes from the atmospheric simulations are communicated to the ocean component. Each atmospheric simulation receives the same SST coming from the ocean component. The only difference among the atmospheric simulations comes from perturbed initial conditions, thus the atmospheric states are, in principle synoptically independent. The IE technique can be used to better understand the importance of weather noise forcing of natural variability such as El Niño Southern Oscillation (ENSO). To study the impact of weather noise and resolution in the context of a CGCM, two IE experiments are performed at different resolutions. Atmospheric resolution is an important issue since the noise statistics will depend on the spatial scales resolved. A simple formulation to extract atmospheric internal variability is presented. The results are compared to their respective control cases where internal atmospheric variability is left unchanged. The noise reduction has a major impact on the coupled simulation and the magnitude of this effect strongly depends on the horizontal resolution of the atmospheric component model. Specifically, applying the noise reduction technique reduces the overall climate variability more effectively at higher resolution. This suggests that "weather noise" is more important in sustaining climate variability as resolution increases. ENSO statistics, dynamics, and phase asymmetry are all modified by the noise reduction, in particular ENSO becomes more regular with less phase asymmetry when noise is reduced. All these effects are more marked for the higher resolution case. In

  9. Dynamic coupling between the LID and NMP domain motions in the catalytic conversion of ATP and AMP to ADP by adenylate kinase.

    Science.gov (United States)

    Jana, Biman; Adkar, Bharat V; Biswas, Rajib; Bagchi, Biman

    2011-01-21

    The catalytic conversion of adenosine triphosphate (ATP) and adenosine monophosphate (AMP) to adenosine diphosphate (ADP) by adenylate kinase (ADK) involves large amplitude, ligand induced domain motions, involving the opening and the closing of ATP binding domain (LID) and AMP binding domain (NMP) domains, during the repeated catalytic cycle. We discover and analyze an interesting dynamical coupling between the motion of the two domains during the opening, using large scale atomistic molecular dynamics trajectory analysis, covariance analysis, and multidimensional free energy calculations with explicit water. Initially, the LID domain must open by a certain amount before the NMP domain can begin to open. Dynamical correlation map shows interesting cross-peak between LID and NMP domain which suggests the presence of correlated motion between them. This is also reflected in our calculated two-dimensional free energy surface contour diagram which has an interesting elliptic shape, revealing a strong correlation between the opening of the LID domain and that of the NMP domain. Our free energy surface of the LID domain motion is rugged due to interaction with water and the signature of ruggedness is evident in the observed root mean square deviation variation and its fluctuation time correlation functions. We develop a correlated dynamical disorder-type theoretical model to explain the observed dynamic coupling between the motion of the two domains in ADK. Our model correctly reproduces several features of the cross-correlation observed in simulations.

  10. Towards high resolution mapping of 3-D mesoscale dynamics from observations

    OpenAIRE

    Buongiorno Nardelli, B.; Guinehut, S.; Pascual, A.; Drillet, Y.; Ruiz, S.; Mulet, S.

    2012-01-01

    The MyOcean R&D project MESCLA (MEsoSCaLe dynamical Analysis through combined model, satellite and in situ data) was devoted to the high resolution 3-D retrieval of tracer and velocity fields in the oceans, based on the combination of in situ and satellite observations and quasi-geostrophic dynamical models. The retrieval techniques were also tested and compared with the output of a primitive equation model, with particular attention to the accuracy of the vertical velocity field as estim...

  11. Dynamic nuclear magnetic resonance field sensing with part-per-trillion resolution.

    Science.gov (United States)

    Gross, Simon; Barmet, Christoph; Dietrich, Benjamin E; Brunner, David O; Schmid, Thomas; Pruessmann, Klaas P

    2016-12-02

    High-field magnets of up to tens of teslas in strength advance applications in physics, chemistry and the life sciences. However, progress in generating such high fields has not been matched by corresponding advances in magnetic field measurement. Based mostly on nuclear magnetic resonance, dynamic high-field magnetometry is currently limited to resolutions in the nanotesla range. Here we report a concerted approach involving tailored materials, magnetostatics and detection electronics to enhance the resolution of nuclear magnetic resonance sensing by three orders of magnitude. The relative sensitivity thus achieved amounts to 1 part per trillion (10 -12 ). To exemplify this capability we demonstrate the direct detection and relaxometry of nuclear polarization and real-time recording of dynamic susceptibility effects related to human heart function. Enhanced high-field magnetometry will generally permit a fresh look at magnetic phenomena that scale with field strength. It also promises to facilitate the development and operation of high-field magnets.

  12. Dual enzymatic dynamic kinetic resolution by Thermoanaerobacter ethanolicus secondary alcohol dehydrogenase and Candida antarctica lipase B

    KAUST Repository

    Karume, Ibrahim

    2016-10-04

    The immobilization of Thermoanaerobacter ethanolicus secondary alcohol dehydrogenase (TeSADH) using sol–gel method enables its use to racemize enantiopure alcohols in organic media. Here, we report the racemization of enantiopure phenyl-ring-containing secondary alcohols using xerogel-immobilized W110A TeSADH in hexane rather than the aqueous medium required by the enzyme. We further showed that this racemization approach in organic solvent was compatible with Candida antarctica lipase B (CALB)-catalyzed kinetic resolution. This compatibility, therefore, allowed a dual enzymatic dynamic kinetic resolution of racemic alcohols using CALB-catalyzed kinetic resolution and W110A TeSADH-catalyzed racemization of phenyl-ring-containing alcohols.

  13. Molecular Modeling of the Catalytic Domain of CyaA Deepened the Knowledge of Its Functional Dynamics

    Directory of Open Access Journals (Sweden)

    Thérèse E Malliavin

    2017-06-01

    Full Text Available Although CyaA has been studied for over three decades and revealed itself to be a very good prototype for developing various biotechnological applications, only a little is known about its functional dynamics and about the conformational landscape of this protein. Molecular dynamics simulations helped to clarify the view on these points in the following way. First, the model of interaction between AC and calmodulin (CaM has evolved from an interaction centered on the surface between C-CaM hydrophobic patch and the α helix H of AC, to a more balanced view, in which the C-terminal tail of AC along with the C-CaM Calcium loops play an important role. This role has been confirmed by the reduction of the affinity of AC for calmodulin in the presence of R338, D360 and N347 mutations. In addition, enhanced sampling studies have permitted to propose a representation of the conformational space for the isolated AC. It remains to refine this representation using structural low resolution information measured on the inactive state of AC. Finally, due to a virtual screening study on another adenyl cyclase from Bacillus anthracis, weak inhibitors of AC have been discovered.

  14. A SYSTEM DYNAMICS-BASED CONFLICT RESOLUTION MODEL FOR RIVER WATER QUALITY MANAGEMENT

    Directory of Open Access Journals (Sweden)

    M. Karamouz, M. Akhbari, A. Moridi, R. Kerachian

    2006-07-01

    Full Text Available System dynamics approach by simulating a bargaining process can be used for resolving conflict of interests in water quality management. This approach can be a powerful alternative for traditional approaches for conflict resolution, which often rely on classical game theory. Waste load allocation models for river water quality management determine the optimal monthly waste load allocation to each point load. Most of these approaches are based on the multi-objective optimization models and do not consider the existing conflicts. In this study, a system dynamics-based conflict resolution model is presented for monthly waste load allocation in river systems. In this model, the stakeholders and decision-makers negotiate with each other considering their relative authorities, aspirations and dissatisfactions. System dynamics approach is actually used for simulating the bargaining process among the players. The model incorporates the objectives and preferences of stakeholders and decision-makers of the system in the form of utility functions and could provide a final agreement among the players. To evaluate the spatial and temporal variation of the concentration of the water quality indicator in the system, a water quality simulation model is also linked to the conflict resolution model. In the proposed model, a pre-assigned utility is allocated to different water users and the results are evaluated using a simulation model. The allocated utilities are tested and adjusted in order to provide an agreement between the assumed utilities and the utilities assigned by the model. The proposed model is applied to the Karkheh River system located in the southwest of Iran. The results show that the model can effectively incorporate the preferences of the players in providing a final agreement and the runtime of the proposed model is much less than the classical conflict resolution models. It is also shown that the waste load allocation can significantly reduce

  15. Beyond spicule dynamics: spicule and fibril spectroscopy at high spatial and temporal resolution

    Science.gov (United States)

    Mendes Domingos Pereira, T.; Rouppe van der Voort, L.

    2015-12-01

    Solar spicules are chromospheric fibrils observed at the solar limb. They are observed everywhere in the Sun, but their origin is not yet understood. Much of our understanding of spicules has been obtained through filtergram observations and/or focused on the dynamics of spicules. Spectroscopic studies have been usually limited by spatial extent/resolution, temporal resolution, or variable seeing. In this work we make use of a unique time series of imaging spectroscopy at high spatial and temporal resolution, obtained with the Swedish Solar Telescope under excellent seeing and coordinated with the IRIS mission. With these data we characterize the evolution of spectra along quiet Sun fibrils and spicules, and discuss what makes them visible in filtergrams and sets them apart from other chromospheric fibrils. With combined H-alpha and Ca II H high-resolution observations we also discuss how spicules appear in these two lines, a long standing issue that has been interpreted in conflicting ways. Finally, using the wide range of IRIS diagnostics we put together the spectral evolution of spicules through the chromosphere and transition region.

  16. Dynamic high-resolution ultrasound of the shoulder: how we do it.

    Science.gov (United States)

    Corazza, Angelo; Orlandi, Davide; Fabbro, Emanuele; Ferrero, Giulio; Messina, Carmelo; Sartoris, Riccardo; Perugin Bernardi, Silvia; Arcidiacono, Alice; Silvestri, Enzo; Sconfienza, Luca Maria

    2015-02-01

    Ultrasonography (US) is an established and well-accepted modality that can be used to evaluate articular and peri-articular structures around the shoulder. US has been proven to be useful in a wide range of rotator cuff diseases (tendon tears, tendinosis, and bursitis) as well as non-rotator cuff abnormalities (instability problems, synovial joint diseases, and nerve entrapment syndromes). Diagnostic accuracy of shoulder US when evaluating rotator cuff tears can reach 91-100% for partial and full thickness tears detection, respectively, having been reported to be as accurate as magnetic resonance imaging in experienced hands. US is cheap, readily available, capable to provide high-resolution images, and does not use ionizing radiations. In addition, US is the only imaging modality that allows performing dynamic evaluation of musculoskeletal structures, that may help to further increase diagnostic performance. In this setting, a standardized imaging protocol is essential for an exhaustive and efficient examination, also helping reducing the intrinsic dependence from operators of US. Furthermore, knowledge of pitfalls that can be encountered when examining the shoulder may help to avoid erroneous images interpretation. In this article we use detailed anatomic schemes and high-resolution US images to describe the normal US anatomy of soft tissues, articular, and para-articular structures located in and around the shoulder. Short video clips emphasizing the crucial role of dynamic maneuvers and dynamic real-time US examination of these structures are included as supplementary material. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

  17. Method of Obtaining High Resolution Intrinsic Wire Boom Damping Parameters for Multi-Body Dynamics Simulations

    Science.gov (United States)

    Yew, Alvin G.; Chai, Dean J.; Olney, David J.

    2010-01-01

    The goal of NASA's Magnetospheric MultiScale (MMS) mission is to understand magnetic reconnection with sensor measurements from four spinning satellites flown in a tight tetrahedron formation. Four of the six electric field sensors on each satellite are located at the end of 60- meter wire booms to increase measurement sensitivity in the spin plane and to minimize motion coupling from perturbations on the main body. A propulsion burn however, might induce boom oscillations that could impact science measurements if oscillations do not damp to values on the order of 0.1 degree in a timely fashion. Large damping time constants could also adversely affect flight dynamics and attitude control performance. In this paper, we will discuss the implementation of a high resolution method for calculating the boom's intrinsic damping, which was used in multi-body dynamics simulations. In summary, experimental data was obtained with a scaled-down boom, which was suspended as a pendulum in vacuum. Optical techniques were designed to accurately measure the natural decay of angular position and subsequently, data processing algorithms resulted in excellent spatial and temporal resolutions. This method was repeated in a parametric study for various lengths, root tensions and vacuum levels. For all data sets, regression models for damping were applied, including: nonlinear viscous, frequency-independent hysteretic, coulomb and some combination of them. Our data analysis and dynamics models have shown that the intrinsic damping for the baseline boom is insufficient, thereby forcing project management to explore mitigation strategies.

  18. Large-scale ruthenium- and enzyme-catalyzed dynamic kinetic resolution of (rac-1-phenylethanol

    Directory of Open Access Journals (Sweden)

    Bäckvall Jan-E

    2007-12-01

    Full Text Available Abstract The scale-up of the ruthenium- and enzyme-catalyzed dynamic kinetic resolution (DKR of (rac-1-phenylethanol (2 is addressed. The immobilized lipase Candida antarctica lipase B (CALB was employed for the resolution, which shows high enantioselectivity in the transesterification. The ruthenium catalyst used, (η 5-C5Ph5RuCl(CO2 1, was shown to possess very high reactivity in the "in situ" redox racemization of 1-phenylethanol (2 in the presence of the immobilized enzyme, and could be used in 0.05 mol% with high efficiency. Commercially available isopropenyl acetate was employed as acylating agent in the lipase-catalyzed transesterifications, which makes the purification of the product very easy. In a successful large-scale DKR of 2, with 0.05 mol% of 1, (R-1-phenylethanol acetate (3 was obtained in 159 g (97% yield in excellent enantiomeric excess (99.8% ee.

  19. Full dynamic resolution low lower DA-Converters for flat panel displays

    Directory of Open Access Journals (Sweden)

    C. Saas

    2006-01-01

    Full Text Available It has been shown that stepwise charging can reduce the power dissipated in the source drivers of a flat panel display. However the solution presented only provided a dynamic resolution of 3 bits which is not sufficient for obtaining a full color resolution display. In this work a further development of the basic idea is presented. The stepwise charging is increased to 4 bits and supplemented by a current source to provide an output signal which represents an 8 bit value with sufficient accuracy. Within this work the application is an AM-OLED flat panel display, but the concept can easily be applied to other display technologies like TFT-LCD as well.

  20. Using dynamical interpolation to map high-resolution altimeter data in the Western Mediterranean Sea

    Science.gov (United States)

    Roge, M.; Morrow, R.; Gerald, D.

    2016-12-01

    The main oceanographic objective of the future SWOT mission is to characterize the ocean mesoscale and submesoscale circulation by observing the fine range of ocean dynamics (from 15-300 km). However it will not capture the time evolution of short mesoscale signals. Despite the very high spatial resolution of the future satellite, the temporal resolution is not sufficient to track the evolution of the small, rapid features (exact repeat cycle of 21 days, with near repeats around 5-10 days, depending on the latitude). High resolution SWOT sea surface height snapshots alone will not allow us to follow the dynamics of ocean variability at these scales, such as the formation and evolution of small eddies. Here, we investigate a means to reconstruct the missing SSH signal in time between two satellite revisits. We use a shallow water quasi-geostrophic model developed by Ubelmann et al (2015). Based on potential vorticity conservation, it dynamically advects the SSH field, assuming that the quasi-geostrophic dynamics are principally captured by the first baroclinic mode. This model has been tested in energetic open ocean regions such as the Gulf Stream and the Californian Current, and has given improved results. Here we test this model in the Western Mediterranean Sea, where the first radius of deformation of Rossby is small (5-15 km), where the dynamics have a strong topographic control and strong spatial and seasonal variability. In this region, the technique provides a small improvement over linear interpolation in the coastal boundary current systems. The simple dynamical model is missing some physical mechanisms, needed to correctly represent the mesoscale circulation in this region, including a significant barotropic mode. We investigate modifications to the 1.5 layer model in this regional study, to include a topographic-beta effect and small-scale dissipation and an extension to a two-layer model. The results show an improved performance compared to simple linear

  1. Dynamic light scattering microscope: accessing opaque samples with high spatial resolution.

    Science.gov (United States)

    Hiroi, Takashi; Shibayama, Mitsuhiro

    2013-08-26

    We developed a new technique that conducts dynamic light scattering (DLS) under a microscope with high spatial resolution. This technique dramatically extends the range of DLS application from transparent to opaque samples. The total scattered electric field contains both electric field generated from the samples and time-independent reflected electric field. These two components are decomposed by applying a partial heterodyne method. By using this technique, we successfully calculate the characteristic size distribution of both multiple-scattering samples and strong light-absorbing samples. This is the first study to observe the collective motion of particles in a highly concentrated solution by using DLS.

  2. Impact of the lateral boundary conditions resolution on dynamical downscaling of precipitation in mediterranean spain

    Energy Technology Data Exchange (ETDEWEB)

    Amengual, A.; Romero, R.; Homar, V.; Ramis, C.; Alonso, S. [Universitat de les Illes Balears, Grup de Meteorologia, Departament de Fisica, Palma de Mallorca (Spain)

    2007-10-15

    Conclusions on the General Circulation Models (GCMs) horizontal and temporal optimum resolution for dynamical downscaling of rainfall in Mediterranean Spain are derived based on the statistical analysis of mesoscale simulations of past events. These events correspond to the 165 heavy rainfall days during 1984-1993, which are simulated with the HIRLAM mesoscale model. The model is nested within the European Centre for Medium-Range Weather Forecasts atmospheric grid analyses. We represent the spectrum of GCMs resolutions currently applied in climate change research by using varying horizontal and temporal resolutions of these analyses. Three sets of simulations are designed using input data with 1 , 2 and 3 horizontal resolutions (available at 6 h intervals), and three additional sets are designed using 1 horizontal resolution with less frequent boundary conditions updated every 12, 24 and 48 h. The quality of the daily rainfall forecasts is verified against rain-gauge observations using correlation and root mean square error analysis as well as Relative Operating Characteristic curves. Spatial distribution of average precipitation fields are also computed and verified against observations. For the whole Mediterranean Spain, model skill is not appreciably improved when using enhanced spatial input data, suggesting that there is no clear benefit in using high resolution data from General Circulation Model for the regional downscaling of precipitation under the conditions tested. However, significant differences are found in verification scores when boundary conditions are interpolated less frequently than 12 h apart. The analysis is particularized for six major rain bearing flow regimes that affect the region, and differences in model performance are found among the flow types, with slightly better forecasts for Atlantic and cold front passage flows. A remarkable spatial variability in forecast quality is found in the domain, with an overall tendency for higher

  3. WRF high resolution dynamical downscaling of ERA-Interim for Portugal

    Energy Technology Data Exchange (ETDEWEB)

    Soares, Pedro M.M. [University of Lisbon, Instituto Dom Luiz, Lisbon (Portugal); Faculdade de Ciencias da Universidade de Lisboa, Lisbon (Portugal); Cardoso, Rita M.; Miranda, Pedro M.A.; Medeiros, Joana de [University of Lisbon, Instituto Dom Luiz, Lisbon (Portugal); Belo-Pereira, Margarida; Espirito-Santo, Fatima [Instituto de Meteorologia, Lisbon (Portugal)

    2012-11-15

    This study proposes a dynamically downscaled climatology of Portugal, produced by a high resolution (9 km) WRF simulation, forced by 20 years of ERA-Interim reanalysis (1989-2008), nested in an intermediate domain with 27 km of resolution. The Portuguese mainland is characterized by large precipitation gradients, with observed mean annual precipitation ranging from about 400 to over 2,200 mm, with a very wet northwest and rather dry southeast, largely explained by orographic processes. Model results are compared with all available stations with continuous records, comprising daily information in 32 stations for temperature and 308 for precipitation, through the computation of mean climatologies, standard statistical errors on daily to seasonally timescales, and distributions of extreme events. Results show that WRF at 9 km outperforms ERA-Interim in all analyzed variables, with good results in the representation of the annual cycles in each region. The biases of minimum and maximum temperature are reduced, with improvement of the description of temperature variability at the extreme range of its distribution. The largest gain of the high resolution simulations is visible in the rainiest regions of Portugal, where orographic enhancement is crucial. These improvements are striking in the high ranking percentiles in all seasons, describing extreme precipitation events. WRF results at 9 km compare favorably with published results supporting its use as a high-resolution regional climate model. This higher resolution allows a better representation of extreme events that are of major importance to develop mitigation/adaptation strategies by policy makers and downstream users of regional climate models in applications such as flash floods or heat waves. (orig.)

  4. Dynamic high-resolution ultrasound of the shoulder: How we do it

    Energy Technology Data Exchange (ETDEWEB)

    Corazza, Angelo, E-mail: angelcoraz@libero.it [Scuola di Specializzazione in Radiodiagnostica, Università degli Studi di Genova, Via Alberti 4, 16132 Genova (Italy); Orlandi, Davide, E-mail: theabo@libero.it [Scuola di Specializzazione in Radiodiagnostica, Università degli Studi di Genova, Via Alberti 4, 16132 Genova (Italy); Fabbro, Emanuele, E-mail: emanuele.fabbro@gmail.com [Scuola di Specializzazione in Radiodiagnostica, Università degli Studi di Genova, Via Alberti 4, 16132 Genova (Italy); Ferrero, Giulio, E-mail: giulio.ferrero@gmail.com [Scuola di Specializzazione in Radiodiagnostica, Università degli Studi di Genova, Via Alberti 4, 16132 Genova (Italy); Messina, Carmelo, E-mail: carmelomessina.md@gmail.com [Scuola di Specializzazione in Radiodiagnostica, Università degli Studi di Milano, Piazza Malan 2, 20097 San Donato Milanese (Italy); Sartoris, Riccardo, E-mail: riccardo.sartoris@hotmail.it [Scuola di Specializzazione in Radiodiagnostica, Università degli Studi di Genova, Via Alberti 4, 16132 Genova (Italy); Perugin Bernardi, Silvia, E-mail: silvy-86-@hotmail.it [Scuola di Specializzazione in Radiodiagnostica, Università degli Studi di Genova, Via Alberti 4, 16132 Genova (Italy); Arcidiacono, Alice, E-mail: a.arcidiacono84@gmail.com [Scuola di Specializzazione in Radiodiagnostica, Università degli Studi di Genova, Via Alberti 4, 16132 Genova (Italy); Silvestri, Enzo, E-mail: silvi.enzo@gmail.com [Dipartimento di Radiologia, Ospedale Evangelico Internazionale, Corso Solferino 29A, 16121 Genova (Italy); and others

    2015-02-15

    Highlights: • This paper shows how to apply US technique to image soft tissues around the shoulder. • Readers will learn to recognize normal US anatomy of tendons of the shoulder. • Readers will learn to apply dynamic maneuvers to improve rotator cuff visibility. - Abstract: Ultrasonography (US) is an established and well-accepted modality that can be used to evaluate articular and peri-articular structures around the shoulder. US has been proven to be useful in a wide range of rotator cuff diseases (tendon tears, tendinosis, and bursitis) as well as non-rotator cuff abnormalities (instability problems, synovial joint diseases, and nerve entrapment syndromes). Diagnostic accuracy of shoulder US when evaluating rotator cuff tears can reach 91–100% for partial and full thickness tears detection, respectively, having been reported to be as accurate as magnetic resonance imaging in experienced hands. US is cheap, readily available, capable to provide high-resolution images, and does not use ionizing radiations. In addition, US is the only imaging modality that allows performing dynamic evaluation of musculoskeletal structures, that may help to further increase diagnostic performance. In this setting, a standardized imaging protocol is essential for an exhaustive and efficient examination, also helping reducing the intrinsic dependence from operators of US. Furthermore, knowledge of pitfalls that can be encountered when examining the shoulder may help to avoid erroneous images interpretation. In this article we use detailed anatomic schemes and high-resolution US images to describe the normal US anatomy of soft tissues, articular, and para-articular structures located in and around the shoulder. Short video clips emphasizing the crucial role of dynamic maneuvers and dynamic real-time US examination of these structures are included as supplementary material.

  5. Inverse stochastic-dynamic models for high-resolution Greenland ice core records

    Science.gov (United States)

    Boers, Niklas; Chekroun, Mickael D.; Liu, Honghu; Kondrashov, Dmitri; Rousseau, Denis-Didier; Svensson, Anders; Bigler, Matthias; Ghil, Michael

    2017-12-01

    Proxy records from Greenland ice cores have been studied for several decades, yet many open questions remain regarding the climate variability encoded therein. Here, we use a Bayesian framework for inferring inverse, stochastic-dynamic models from δ18O and dust records of unprecedented, subdecadal temporal resolution. The records stem from the North Greenland Ice Core Project (NGRIP), and we focus on the time interval 59-22 ka b2k. Our model reproduces the dynamical characteristics of both the δ18O and dust proxy records, including the millennial-scale Dansgaard-Oeschger variability, as well as statistical properties such as probability density functions, waiting times and power spectra, with no need for any external forcing. The crucial ingredients for capturing these properties are (i) high-resolution training data, (ii) cubic drift terms, (iii) nonlinear coupling terms between the δ18O and dust time series, and (iv) non-Markovian contributions that represent short-term memory effects.

  6. Dynamic (4D) CT perfusion offers simultaneous functional and anatomical insights into pulmonary embolism resolution

    Energy Technology Data Exchange (ETDEWEB)

    Mirsadraee, Saeed, E-mail: saeed.mirsadraee@ed.ac.uk [Clinical Research Imaging Centre, Queen' s Medical Research Institute, University of Edinburgh, 47 Little France Crescent, Edinburgh EH16 4TJ (United Kingdom); Reid, John H.; Connell, Martin [Clinical Research Imaging Centre, Queen' s Medical Research Institute, University of Edinburgh, 47 Little France Crescent, Edinburgh EH16 4TJ (United Kingdom); MacNee, William; Hirani, Nikhil [The Queen' s Medical Research Institute, University of Edinburgh, 47 Little France Crescent, Edinburgh EH16 4TJ (United Kingdom); Murchison, John T. [Department of Radiology, Royal Infirmary of Edinburgh, 51 Little France Crescent, Edinburgh EH16 4SA (United Kingdom); Beek, Edwin J. van [Clinical Research Imaging Centre, Queen' s Medical Research Institute, University of Edinburgh, 47 Little France Crescent, Edinburgh EH16 4TJ (United Kingdom)

    2016-10-15

    Objective: Resolution and long-term functional effects of pulmonary emboli are unpredictable. This study was carried out to assess persisting vascular bed perfusion abnormalities and resolution of arterial thrombus in patients with recent pulmonary embolism (PE). Methods and materials: 26 Patients were prospectively evaluated by dynamic (4D) contrast enhanced CT perfusion dynamic pulmonary CT perfusion. Intermittent volume imaging was performed every 1.5–1.7 s during breath-hold and perfusion values were calculated by maximum-slope technique. Thrombus load (modified Miller score; MMS) and ventricular diameter were determined. Perfusion maps were visually scored and correlated with residual endoluminal filling defects. Results: The mean initial thrombus load was 13.1 ± 4.6 MMS (3–16), and 1.2 ± 2.1 MMS (0–8) at follow up. From the 24 CTPs with diagnostic quality perfusion studies, normal perfusion was observed in 7 (29%), and mildly-severely abnormal in 17 (71%). In 15 patients with no residual thrombus on follow up CTPA, normal perfusion was observed in 6, and abnormal perfusion in 9. Perfusion was abnormal in all patients with residual thrombus on follow up CTPA. Pulmonary perfusion changes were classified as reduced (n = 4), delayed (systemic circulation pattern; n = 5), and absent (no-flow; n = 5). The right ventricle was dilated in 12/25 (48%) at presentation, and normal in all 26 follow up scans. Weak correlation was found between initial ventricular dilatation and perfusion abnormality at follow up (r = 0.15). Conclusions: Most patients had substantial perfusion abnormality at 3–6 months post PE. Abnormal perfusion patterns were frequently observed in patients and in regions with no corresponding evidence of residual thrombus on CTPA. Some defects exhibit delayed, presumed systemic, enhancement (which we have termed ‘stunned’ lung). CT perfusion provides combined anatomical and functional information about PE resolution.

  7. Applications of high resolution rainfall radar data to quantify water temperature dynamics in urban catchments

    Science.gov (United States)

    Croghan, Danny; Van Loon, Anne; Bradley, Chris; Sadler, Jon; Hannnah, David

    2017-04-01

    Studies relating rainfall events to river water quality are frequently hindered by the lack of high resolution rainfall data. Local studies are particularly vulnerable due to the spatial variability of precipitation, whilst studies in urban environments require precipitation data at high spatial and temporal resolutions. The use of point-source data makes identifying causal effects of storms on water quality problematic and can lead to erroneous interpretations. High spatial and temporal resolution rainfall radar data offers great potential to address these issues. Here we use rainfall radar data with a 1km spatial resolution and 5 minute temporal resolution sourced from the UK Met Office Nimrod system to study the effects of storm events on water temperature (WTemp) in Birmingham, UK. 28 WTemp loggers were placed over 3 catchments on a rural-urban land use gradient to identify trends in WTemp during extreme events within urban environments. Using GIS, the catchment associated with each logger was estimated, and 5 min. rainfall totals and intensities were produced for each sub-catchment. Comparisons of rainfall radar data to meteorological stations in the same grid cell revealed the high accuracy of rainfall radar data in our catchments (urban catchment generally received more rainfall, with this effect greatest in the highest intensity storms, suggesting the possibility of urban heat island effects on precipitation dynamics within the catchment. Rainfall radar data provided more accurate sub-catchment rainfall totals allowing better modelled estimates of storm flow, whilst spatial fluctuations in both discharge and WTemp can be simply related to precipitation intensity. Storm flow inputs for each sub-catchment were estimated and linked to changes in WTemp. WTemp showed substantial fluctuations (>1 °C) over short durations (impact of storm flow on WTemp could be quantified. We are currently using the radar data to derive thresholds for rainfall amount and

  8. Statistical dynamic image reconstruction in state-of-the-art high-resolution PET

    International Nuclear Information System (INIS)

    Rahmim, Arman; Cheng, J-C; Blinder, Stephan; Camborde, Maurie-Laure; Sossi, Vesna

    2005-01-01

    Modern high-resolution PET is now more than ever in need of scrutiny into the nature and limitations of the imaging modality itself as well as image reconstruction techniques. In this work, we have reviewed, analysed and addressed the following three considerations within the particular context of state-of-the-art dynamic PET imaging: (i) the typical average numbers of events per line-of-response (LOR) are now (much) less than unity (ii) due to the physical and biological decay of the activity distribution, one requires robust and efficient reconstruction algorithms applicable to a wide range of statistics and (iii) the computational considerations in dynamic imaging are much enhanced (i.e., more frames to be stored and reconstructed). Within the framework of statistical image reconstruction, we have argued theoretically and shown experimentally that the sinogram non-negativity constraint (when using the delayed-coincidence and/or scatter-subtraction techniques) is especially expected to result in an overestimation bias. Subsequently, two schemes are considered: (a) subtraction techniques in which an image non-negativity constraint has been imposed and (b) implementation of random and scatter estimates inside the reconstruction algorithms, thus enabling direct processing of Poisson-distributed prompts. Both techniques are able to remove the aforementioned bias, while the latter, being better conditioned theoretically, is able to exhibit superior noise characteristics. We have also elaborated upon and verified the applicability of the accelerated list-mode image reconstruction method as a powerful solution for accurate, robust and efficient dynamic reconstructions of high-resolution data (as well as a number of additional benefits in the context of state-of-the-art PET)

  9. Mapping the Dissociative Ionization Dynamics of Molecular Nitrogen with Attosecond Time Resolution

    Directory of Open Access Journals (Sweden)

    A. Trabattoni

    2015-12-01

    Full Text Available Studying the interaction of molecular nitrogen with extreme ultraviolet (XUV radiation is of prime importance to understand radiation-induced processes occurring in Earth’s upper atmosphere. In particular, photoinduced dissociation dynamics involving excited states of N_{2}^{+} leads to N and N^{+} atomic species that are relevant in atmospheric photochemical processes. However, tracking the relaxation dynamics of highly excited states of N_{2}^{+} is difficult to achieve, and its theoretical modeling is notoriously complex. Here, we report on an experimental and theoretical investigation of the dissociation dynamics of N_{2}^{+} induced by isolated attosecond XUV pulses in combination with few-optical-cycle near-infrared/visible (NIR/VIS pulses. The momentum distribution of the produced N^{+} fragments is measured as a function of pump-probe delay with subfemtosecond resolution using a velocity map imaging spectrometer. The time-dependent measurements reveal the presence of NIR/VIS-induced transitions between N_{2}^{+} states together with an interference pattern that carries the signature of the potential energy curves activated by the XUV pulse. We show that the subfemtosecond characterization of the interference pattern is essential for a semiquantitative determination of the repulsive part of these curves.

  10. Dynamic Organization of Chromatin Domains Revealed by Super-Resolution Live-Cell Imaging.

    Science.gov (United States)

    Nozaki, Tadasu; Imai, Ryosuke; Tanbo, Mai; Nagashima, Ryosuke; Tamura, Sachiko; Tani, Tomomi; Joti, Yasumasa; Tomita, Masaru; Hibino, Kayo; Kanemaki, Masato T; Wendt, Kerstin S; Okada, Yasushi; Nagai, Takeharu; Maeshima, Kazuhiro

    2017-07-20

    The eukaryotic genome is organized within cells as chromatin. For proper information output, higher-order chromatin structures can be regulated dynamically. How such structures form and behave in various cellular processes remains unclear. Here, by combining super-resolution imaging (photoactivated localization microscopy [PALM]) and single-nucleosome tracking, we developed a nuclear imaging system to visualize the higher-order structures along with their dynamics in live mammalian cells. We demonstrated that nucleosomes form compact domains with a peak diameter of ∼160 nm and move coherently in live cells. The heterochromatin-rich regions showed more domains and less movement. With cell differentiation, the domains became more apparent, with reduced dynamics. Furthermore, various perturbation experiments indicated that they are organized by a combination of factors, including cohesin and nucleosome-nucleosome interactions. Notably, we observed the domains during mitosis, suggesting that they act as building blocks of chromosomes and may serve as information units throughout the cell cycle. Copyright © 2017 Elsevier Inc. All rights reserved.

  11. Prediction of gasoline yield in a fluid catalytic cracking (FCC riser using k-epsilon turbulence and 4-lump kinetic models: A computational fluid dynamics (CFD approach

    Directory of Open Access Journals (Sweden)

    Muhammad Ahsan

    2015-07-01

    Full Text Available Fluid catalytic cracking (FCC is an essential process for the conversion of gas oil to gasoline. This study is an effort to model the phenomenon numerically using commercial computational fluid dynamics (CFD software, heavy density catalyst and 4-lump kinetic model. Geometry, boundary conditions and dimensions of industrial riser for catalytic cracking unit are conferred for 2D simulation using commercial CFD code FLUENT 6.3. Continuity, momentum, energy and species transport equations, applicable to two phase solid and gas flow, are used to simulate the physical phenomenon as efficient as possible. This study implements and predicts the use of the granular Eulerian multiphase model with species transport. Time accurate transient problem is solved with the prediction of mass fraction profiles of gas oil, gasoline, light gas and coke. The output curves demonstrate the breaking of heavy hydrocarbon in the presence of catalyst. An approach proposed in this study shows good agreement with the experimental and numerical data available in the literature.

  12. Dynamic pressure sensor calibration techniques offering expanded bandwidth with increased resolution

    Science.gov (United States)

    Wisniewiski, David

    2015-03-01

    Advancements in the aerospace, defense and energy markets are being made possible by increasingly more sophisticated systems and sub-systems which rely upon critical information to be conveyed from the physical environment being monitored through ever more specialized, extreme environment sensing components. One sensing parameter of particular interest is dynamic pressure measurement. Crossing the boundary of all three markets (i.e. aerospace, defense and energy) is dynamic pressure sensing which is used in research and development of gas turbine technology, and subsequently embedded into a control loop used for long-term monitoring. Applications include quantifying the effects of aircraft boundary layer ingestion into the engine inlet to provide a reliable and robust design. Another application includes optimization of combustor dynamics by "listening" to the acoustic signature so that fuel-to-air mixture can be adjusted in real-time to provide cost operating efficiencies and reduced NOx emissions. With the vast majority of pressure sensors supplied today being calibrated either statically or "quasi" statically, the dynamic response characterization of the frequency dependent sensitivity (i.e. transfer function) of the pressure sensor is noticeably absent. The shock tube has been shown to be an efficient vehicle to provide frequency response of pressure sensors from extremely high frequencies down to 500 Hz. Recent development activity has lowered this starting frequency; thereby augmenting the calibration bandwidth with increased frequency resolution so that as the pressure sensor is used in an actual test application, more understanding of the physical measurement can be ascertained by the end-user.

  13. Detection and Extraction of Roads from High Resolution Satellites Images with Dynamic Programming

    Science.gov (United States)

    Benzouai, Siham; Smara, Youcef

    2010-12-01

    The advent of satellite images allows now a regular and a fast digitizing and update of geographic data, especially roads which are very useful for Geographic Information Systems (GIS) applications such as transportation, urban pollution, geomarketing, etc. For this, several studies have been conducted to automate roads extraction in order to minimize the manual processes [4]. In this work, we are interested in roads extraction from satellite imagery with high spatial resolution (at best equal to 10 m). The method is semi automatic and follows a linear approach where road is considered as a linear object. As roads extraction is a pattern recognition problem, it is useful, above all, to characterize roads. After, we realize a pre-processing by applying an Infinite Size Edge Filter -ISEF- and processing method based on dynamic programming concept, in particular, Fishler algorithm designed by F*.

  14. Development of dynamic kinetic resolution on large scale for (±-1-phenylethylamine

    Directory of Open Access Journals (Sweden)

    Lisa K. Thalén

    2010-09-01

    Full Text Available Candida antarctica lipase B (CALB and racemization catalyst 4 were combined in the dynamic kinetic resolution (DKR of (±-1-phenylethylamine (1. Several reaction parameters have been investigated to modify the method for application on multigram scale. A comparison of isopropyl acetate and alkyl methoxyacetates as acyl donors was carried out. It was found that lower catalyst loadings could be used to obtain (R-2-methoxy-N-(1-phenylethylacetamide (3 in good yield and high ee when alkyl methoxyacetates were used as acyl donors compared to when isopropyl acetate was used as the acyl donor. The catalyst loading could be decreased to 1.25 mol % Ru-catalyst 4 and 10 mg CALB per mmol 1 when alkyl methoxyacetates were used as the acyl donor.

  15. Development of dynamic kinetic resolution on large scale for (±)-1-phenylethylamine.

    Science.gov (United States)

    Thalén, Lisa K; Bäckvall, Jan-E

    2010-09-13

    Candida antarctica lipase B (CALB) and racemization catalyst 4 were combined in the dynamic kinetic resolution (DKR) of (±)-1-phenylethylamine (1). Several reaction parameters have been investigated to modify the method for application on multigram scale. A comparison of isopropyl acetate and alkyl methoxyacetates as acyl donors was carried out. It was found that lower catalyst loadings could be used to obtain (R)-2-methoxy-N-(1-phenylethyl)acetamide (3) in good yield and high ee when alkyl methoxyacetates were used as acyl donors compared to when isopropyl acetate was used as the acyl donor. The catalyst loading could be decreased to 1.25 mol % Ru-catalyst 4 and 10 mg CALB per mmol 1 when alkyl methoxyacetates were used as the acyl donor.

  16. Chemoenzymatic dynamic kinetic resolution of primary amines using a recyclable palladium nanoparticle catalyst together with lipases.

    Science.gov (United States)

    Gustafson, Karl P J; Lihammar, Richard; Verho, Oscar; Engström, Karin; Bäckvall, Jan-E

    2014-05-02

    A catalyst consisting of palladium nanoparticles supported on amino-functionalized siliceous mesocellular foam (Pd-AmP-MCF) was used in chemoenzymatic dynamic kinetic resolution (DKR) to convert primary amines to amides in high yields and excellent ee's. The efficiency of the nanocatalyst at temperatures below 70 °C enables reaction conditions that are more suitable for enzymes. In the present study, this is exemplified by subjecting 1-phenylethylamine (1a) and analogous benzylic amines to DKR reactions using two commercially available lipases, Novozyme-435 (Candida antartica Lipase B) and Amano Lipase PS-C1 (lipase from Burkholderia cepacia) as biocatalysts. The latter enzyme has not previously been used in the DKR of amines because of its low stability at temperatures over 60 °C. The viability of the heterogeneous Pd-AmP-MCF was further demonstrated in a recycling study, which shows that the catalyst can be reused up to five times.

  17. Distributed UAV-Swarm Real-Time Geomatic Data Collection Under Dynamically Changing Resolution Requirements

    Science.gov (United States)

    Almeida, Miguel; Hildmann, Hanno; Solmaz, Gürkan

    2017-08-01

    Unmanned Aerial Vehicles (UAVs) have been used for reconnaissance and surveillance missions as far back as the Vietnam War, but with the recent rapid increase in autonomy, precision and performance capabilities - and due to the massive reduction in cost and size - UAVs have become pervasive products, available and affordable for the general public. The use cases for UAVs are in the areas of disaster recovery, environmental mapping & protection and increasingly also as extended eyes and ears of civil security forces such as fire-fighters and emergency response units. In this paper we present a swarm algorithm that enables a fleet of autonomous UAVs to collectively perform sensing tasks related to environmental and rescue operations and to dynamically adapt to e.g. changing resolution requirements. We discuss the hardware used to build our own drones and the settings under which we validate the proposed approach.

  18. DISTRIBUTED UAV-SWARM-BASED REAL-TIME GEOMATIC DATA COLLECTION UNDER DYNAMICALLY CHANGING RESOLUTION REQUIREMENTS

    Directory of Open Access Journals (Sweden)

    M. Almeida

    2017-08-01

    Full Text Available Unmanned Aerial Vehicles (UAVs have been used for reconnaissance and surveillance missions as far back as the Vietnam War, but with the recent rapid increase in autonomy, precision and performance capabilities – and due to the massive reduction in cost and size – UAVs have become pervasive products, available and affordable for the general public. The use cases for UAVs are in the areas of disaster recovery, environmental mapping & protection and increasingly also as extended eyes and ears of civil security forces such as fire-fighters and emergency response units. In this paper we present a swarm algorithm that enables a fleet of autonomous UAVs to collectively perform sensing tasks related to environmental and rescue operations and to dynamically adapt to e.g. changing resolution requirements. We discuss the hardware used to build our own drones and the settings under which we validate the proposed approach.

  19. High resolution observation of soil water dynamics in a complicated architecture with Ground-Penetrating Radar

    Science.gov (United States)

    Klenk, P.; Seegers, C.; Dagenbach, A.; Jaumann, S.; Buchner, J. S.; Roth, K.

    2012-04-01

    Over the last decades, surface Ground-Penetrating Radar (GPR) has become a reliable tool for studying the subsurface at the field scale. However, there still is a need for detailed studies under well-controlled field conditions. Besides improving the quantitative GPR analysis, this also furthers the understanding of near-surface hydrological processes. In this study, we present the results of high-resolution multichannel GPR observations of fluctuating water table experiments at the Heidelberg ASSESS-GPR test site. This site is an artificial sand-bed with a well-defined, known subsurface structure, where the pertinent boundary conditions are either measured or can be directly adjusted. During these experiments, a well-defined amount of water has been infiltrated into the structure from below over the course of several hours and was subsequently pumped out again. Concurrently, various multichannel surface GPR measurements at three different frequencies have been carried out at characteristic locations on the sand-bed. The large number of radargrams, which have been obtained at a temporal resolution of about one minute throughout the whole experiment duration, allow for a detailed representation of the spatio-temporal water content dynamics. We discuss in particular (i) the conditions under which compacted sand layers act as reflectors, (ii) the interference of reflections from the moving capillary fringe with those from the sand layers, and (iii) the information that can be retrieved from observing the dynamics of the capillary fringe moving through different layers. From these results, we draw further conclusions for quantitative measurements at previously unknown field sites.

  20. Carbon budget estimation of a subarctic catchment using a dynamic ecosystem model at high spatial resolution

    Science.gov (United States)

    Tang, J.; Miller, P. A.; Persson, A.; Olefeldt, D.; Pilesjo, P.; Heliasz, M.; Jackowicz-Korczynski, M.; Yang, Z.; Smith, B.; Callaghan, T. V.; Christensen, T. R.

    2015-05-01

    A large amount of organic carbon is stored in high-latitude soils. A substantial proportion of this carbon stock is vulnerable and may decompose rapidly due to temperature increases that are already greater than the global average. It is therefore crucial to quantify and understand carbon exchange between the atmosphere and subarctic/arctic ecosystems. In this paper, we combine an Arctic-enabled version of the process-based dynamic ecosystem model, LPJ-GUESS (version LPJG-WHyMe-TFM) with comprehensive observations of terrestrial and aquatic carbon fluxes to simulate long-term carbon exchange in a subarctic catchment at 50 m resolution. Integrating the observed carbon fluxes from aquatic systems with the modeled terrestrial carbon fluxes across the whole catchment, we estimate that the area is a carbon sink at present and will become an even stronger carbon sink by 2080, which is mainly a result of a projected densification of birch forest and its encroachment into tundra heath. However, the magnitudes of the modeled sinks are very dependent on future atmospheric CO2 concentrations. Furthermore, comparisons of global warming potentials between two simulations with and without CO2 increase since 1960 reveal that the increased methane emission from the peatland could double the warming effects of the whole catchment by 2080 in the absence of CO2 fertilization of the vegetation. This is the first process-based model study of the temporal evolution of a catchment-level carbon budget at high spatial resolution, including both terrestrial and aquatic carbon. Though this study also highlights some limitations in modeling subarctic ecosystem responses to climate change, such as aquatic system flux dynamics, nutrient limitation, herbivory and other disturbances, and peatland expansion, our study provides one process-based approach to resolve the complexity of carbon cycling in subarctic ecosystems while simultaneously pointing out the key model developments for capturing

  1. Two millennia of soil dynamics derived from ancient desert terraces using high resolution 3-D data

    Science.gov (United States)

    Filin, Sagi; Arav, Reuma; Avni, Yoav

    2017-04-01

    Large areas in the arid southern Levant are dotted with ancient terrace-based agriculture systems which were irrigated by runoff harvesting techniques. They were constructed and maintained between the 3rd - 9th centuries AD and abandoned in the 10th century AD. During their 600 years of cultivation, these terraces documented the gradual aggradation of alluvial soils, erosion processes within the drainage basins, as well as flashflood damage. From their abandonment and onwards, they documented 1000 years and more of land degradation and soil erosion processes. Examination of these installations presents an opportunity to study natural and anthropogenic induced changes over almost two millennia. On a global scale, such an analysis is unique as it is rare to find intact manifestations of anthropogenic influences over such time-scales because of landscape dynamics. It is also rare to find a near millennia documentation of soil erosion processes. We study in this paper the aggradation processes within intact agriculture plots in the region surrounding the world heritage Roman-Byzantine ancient city of Avdat, Negev Highlands. We follow the complete cycle of the historical desert agriculture, from the configuration pre-dating the first anthropogenic intervention, through the centuries of cultivation, and up to the present erosion phase, which spans over more than a millennium. We use high resolution 3-D laser scans to document the erosion and the environmental dynamics during these two millennia. The high-resolution data is then utilized to compute siltation rates as well as erosion rates. The long-term measures of soil erosion and land degradation we present here significantly improve our understanding of the mechanism of long-term environmental change acting in arid environments. For sustainable desert inhabitation, the study offers insights into better planning of modern agriculture in similar zones as well as insights on strategies needed to protect such historical

  2. Imaging the Spatiotemporal Dynamics of Cognitive Processes at High Temporal Resolution.

    Science.gov (United States)

    Tal, I; Abeles, M

    2018-03-01

    This letter presents a noninvasive imaging technique that captures the exact timing and locations of cortical activity sequences that are specific to a cognitive process. These precise spatiotemporal sequences can be detected in the human brain as specific time-position pattern associated with a cognitive task. They are consistent with direct measurements of population activity recorded in nonhuman primates, thus suggesting that specific time-position patterns associated with a cognitive task can be identified. This imaging technique is based on estimating the amplitude of cortical current dipoles from MEG recordings. Although the spatial resolution of these estimations is poor (approximately 2 cm), the temporal resolution is high (milliseconds). We show that within these cortical current dipoles, time points of cortical activation can be identified as brief amplitude undulations and that sequences of these transients repeat with millisecond accuracy, hence making it possible to treat the timing of these transients as point processes. We illustrate the feasibility of finding spatiotemporal templates specific to the cognitive processes associated with following the rhythm of drumbeats that involve the activation at multiple cortical and cerebellar loci. These templates evolve at an accuracy of a few milliseconds. This approach can thus pave the way for new perspectives on the relationships between brain dynamics and cognition.

  3. High resolution field study of sediment dynamics on a strongly heterogeneous bed

    Science.gov (United States)

    Bailly Du Bois, P.; Blanpain, O.; Lafite, R.; Cugier, P.; Lunven, M.

    2010-12-01

    Extensive field measurements have been carried out at several stations in a macrotidal inner continental shelf in the English Channel (around 25 m depth) during spring tide period. The strong tidal current measured (up to 1.6 m.s-1) allowed sediment dynamics on a bed characterised by a mixture of size with coarse grains to be dominant. Data acquired in such hydro-sedimentary conditions are scarce. A new instrument, the DYnamic Sediment Profile Imagery (DySPI) system, was specifically conceived and implemented in-situ to observe and measure, with a high temporal resolution, the dynamics of a strongly heterogeneous mixture of particles in a grain-size scale. The data collected covered: 1) grain size range (side scan sonar, video observations, Shipeck grab samples, DySPI images) and vertical sorting (stratigraphic sampling by divers) of sediment cover, 2) hydrodynamic features (acoustic Doppler velocimeter, acoustic Doppler profiler), 3) suspended load nature and dynamics (optical backscatter, chlorophyll fluorometer, particle size analyser, Niskin bottles, scanning electron microscopy), 4) sand and gravel bedload transport estimates (DySPI image processing), 5) transfer dynamics of fine grains within a coarse matrix and their depth of penetration (radionuclides measurements in stratigraphic samples). The four stations present different grain size vertical sorting from a quasi-permanent armouring to a homogenous distribution. The sediment cover condition is directly linked to hydrodynamic capacity and sediment availability. Fine grain ratio within deep sediment layers (up to 10 cm) is higher when the bed armouring is durable. However, fine sediments are not permanently depth trapped: deep layers are composed of few years-old radionuclide tracers fixed on fine grains and a vertical mixing coefficient has been evaluated for each sediment cover. Fine grain dynamics within a coarse matrix is inversely proportional to the robustness of the armour layer. For current

  4. Substrate binding and catalytic mechanism in phospholipase C from Bacillus cereus. a molecular mechanics and molecular dynamics study

    DEFF Research Database (Denmark)

    da Graça Thrige, D; Buur, J R; Jørgensen, Flemming Steen

    1997-01-01

    phosphatidylcholine, in phospholipase C. This catalytically essential water molecule, after being activated by an acidic residue (Asp55), performs the nucleophilic attack on the phosphorus atom in the substrate, leading to a trigonal bipyramidal pentacoordinated intermediate (and structurally similar transition state...... cereus including a docked substrate molecule was subjected to a stepwise molecular mechanics energy minimization. Second, the location of the nucleophilic water molecule in the active site of the fully relaxed enzyme-substrate complex was determined by evaluation of nonbonded interaction energies between...... the complex and a water molecule. The nucleophilic water molecule is positioned at a distance (3.8 A) from the phosphorus atom in the substrate, which is in good agreement with experimentally observed distances. Finally, the stability of the complex between phospholipase C, the substrate, and the nucleophilic...

  5. Catalytic devices

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Ming; Zhang, Xiang

    2018-01-23

    This disclosure provides systems, methods, and apparatus related to catalytic devices. In one aspect, a device includes a substrate, an electrically insulating layer disposed on the substrate, a layer of material disposed on the electrically insulating layer, and a catalyst disposed on the layer of material. The substrate comprises an electrically conductive material. The substrate and the layer of material are electrically coupled to one another and configured to have a voltage applied across them.

  6. A solar radio dynamic spectrograph with flexible temporal-spectral resolution

    Science.gov (United States)

    Du, Qing-Fu; Chen, Lei; Zhao, Yue-Chang; Li, Xin; Zhou, Yan; Zhang, Jun-Rui; Yan, Fa-Bao; Feng, Shi-Wei; Li, Chuan-Yang; Chen, Yao

    2017-09-01

    Observation and research on solar radio emission have unique scientific values in solar and space physics and related space weather forecasting applications, since the observed spectral structures may carry important information about energetic electrons and underlying physical mechanisms. In this study, we present the design of a novel dynamic spectrograph that has been installed at the Chashan Solar Radio Observatory operated by the Laboratory for Radio Technologies, Institute of Space Sciences at Shandong University. The spectrograph is characterized by real-time storage of digitized radio intensity data in the time domain and its capability to perform off-line spectral analysis of the radio spectra. The analog signals received via antennas and amplified with a low-noise amplifier are converted into digital data at a speed reaching up to 32 k data points per millisecond. The digital data are then saved into a high-speed electronic disk for further off-line spectral analysis. Using different word lengths (1-32 k) and time cadences (5 ms-10 s) for off-line fast Fourier transform analysis, we can obtain the dynamic spectrum of a radio burst with different (user-defined) temporal (5 ms-10 s) and spectral (3 kHz˜320 kHz) resolutions. This enables great flexibility and convenience in data analysis of solar radio bursts, especially when some specific fine spectral structures are under study.

  7. Correlative live and super-resolution imaging reveals the dynamic structure of replication domains.

    Science.gov (United States)

    Xiang, Wanqing; Roberti, M Julia; Hériché, Jean-Karim; Huet, Sébastien; Alexander, Stephanie; Ellenberg, Jan

    2018-03-23

    Chromosome organization in higher eukaryotes controls gene expression, DNA replication, and DNA repair. Genome mapping has revealed the functional units of chromatin at the submegabase scale as self-interacting regions called topologically associating domains (TADs) and showed they correspond to replication domains (RDs). A quantitative structural and dynamic description of RD behavior in the nucleus is, however, missing because visualization of dynamic subdiffraction-sized RDs remains challenging. Using fluorescence labeling of RDs combined with correlative live and super-resolution microscopy in situ, we determined biophysical parameters to characterize the internal organization, spacing, and mechanical coupling of RDs. We found that RDs are typically 150 nm in size and contain four co-replicating regions spaced 60 nm apart. Spatially neighboring RDs are spaced 300 nm apart and connected by highly flexible linker regions that couple their motion only pipeline allows a robust quantitative characterization of chromosome structure in situ and provides important biophysical parameters to understand general principles of chromatin organization. © 2018 Xiang et al.

  8. Evaluations of high-resolution dynamically downscaled ensembles over the contiguous United States

    Science.gov (United States)

    Zobel, Zachary; Wang, Jiali; Wuebbles, Donald J.; Kotamarthi, V. Rao

    2018-02-01

    This study uses Weather Research and Forecast (WRF) model to evaluate the performance of six dynamical downscaled decadal historical simulations with 12-km resolution for a large domain (7200 × 6180 km) that covers most of North America. The initial and boundary conditions are from three global climate models (GCMs) and one reanalysis data. The GCMs employed in this study are the Geophysical Fluid Dynamics Laboratory Earth System Model with Generalized Ocean Layer Dynamics component, Community Climate System Model, version 4, and the Hadley Centre Global Environment Model, version 2-Earth System. The reanalysis data is from the National Centers for Environmental Prediction-US. Department of Energy Reanalysis II. We analyze the effects of bias correcting, the lateral boundary conditions and the effects of spectral nudging. We evaluate the model performance for seven surface variables and four upper atmospheric variables based on their climatology and extremes for seven subregions across the United States. The results indicate that the simulation's performance depends on both location and the features/variable being tested. We find that the use of bias correction and/or nudging is beneficial in many situations, but employing these when running the RCM is not always an improvement when compared to the reference data. The use of an ensemble mean and median leads to a better performance in measuring the climatology, while it is significantly biased for the extremes, showing much larger differences than individual GCM driven model simulations from the reference data. This study provides a comprehensive evaluation of these historical model runs in order to make informed decisions when making future projections.

  9. Bifunctional Molecular Photoswitches Based on Overcrowded Alkenes for Dynamic Control of Catalytic Activity in Michael Addition Reactions

    NARCIS (Netherlands)

    Pizzolato, Stefano F.; Collins, Beatrice S. L.; van Leeuwen, Thomas; Feringa, Ben L.

    2017-01-01

    The emerging field of artificial photoswitchable catalysis has recently shown striking examples of functional light-responsive systems allowing for dynamic control of activity and selectivity in organocatalysis and metal-catalysed transformations. While our group has already disclosed systems

  10. High resolution dynamical downscaling of air temperature and relative humidity: performance assessment of WRF for Portugal

    Science.gov (United States)

    Menezes, Isilda; Pereira, Mário; Moreira, Demerval; Carvalheiro, Luís; Bugalho, Lourdes; Corte-Real, João

    2017-04-01

    Air temperature and relative humidity are two of the atmospheric variables with higher impact on human and natural systems, contributing to define the stress/comfortable conditions, affecting the productivity and health of the individuals as well as diminishing the resilience to other environmental hazards. Atmospheric regional models, driven by large scale forecasts from global circulation models, are the best way to reproduce such environmental conditions in high space-time resolution. This study is focused on the performance assessment of the WRF mesoscale model to perform high resolution dynamical downscaling for Portugal with three two-way nested grids, at 60 km, 20 km and 5 km horizontal resolution. The simulations of WRF models were produced with different initial and boundary forcing conditions. The NCEP-FNL Operational Global Analysis data available on 1-degree by 1-degree grid every six hours and ERA-Interim reanalyses dataset were used to drive the models. Two alternative configurations of the WRF model, including planetary boundary, layer schemes, microphysics, land-surface models, radiation schemes, were used and tested within the 5 km spatial resolution domain. Simulations of air temperature and relative humidity were produced for January and July of 2016 and compared with the observed datasets provided by the Instituto Português do Mar e da Atmosfera (IPMA) for 83 weather stations. Different performance measures of bias, precision, and accuracy were used, namely normalized bias, standard deviation, mean absolute error, root mean square error, bias of root mean square error as well as correlation based measures (e.g., coefficient of determination) and goodness of fit measures (index of agreement). Main conclusions from the obtained results reveal: (i) great similarity between the spatial patterns of the simulated and observed fields; (ii) only small differences between simulations produced with ERA-Interim and NCEP-FNL, in spite of some differences

  11. High-Resolution Dynamical Downscaling Ensemble Projections of Future Extreme Temperature Distributions for the United States

    Science.gov (United States)

    Zobel, Zachary; Wang, Jiali; Wuebbles, Donald J.; Kotamarthi, V. Rao

    2017-12-01

    The aim of this study is to examine projections of extreme temperatures over the continental United States (CONUS) for the 21st century using an ensemble of high spatial resolution dynamically downscaled model simulations with different boundary conditions. The downscaling uses the Weather Research and Forecast model at a spatial resolution of 12 km along with outputs from three different Coupled Model Intercomparison Project Phase 5 global climate models that provide boundary conditions under two different future greenhouse gas (GHG) concentration trajectories. The results from two decadal-length time slices (2045-2054 and 2085-2094) are compared with a historical decade (1995-2004). Probability density functions of daily maximum/minimum temperatures are analyzed over seven climatologically cohesive regions of the CONUS. The impacts of different boundary conditions as well as future GHG concentrations on extreme events such as heat waves and days with temperature higher than 95°F are also investigated. The results show that the intensity of extreme warm temperature in future summer is significantly increased, while the frequency of extreme cold temperature in future winter decreases. The distribution of summer daily maximum temperature experiences a significant warm-side shift and increased variability, while the distribution of winter daily minimum temperature is projected to have a less significant warm-side shift with decreased variability. Using "business-as-usual" scenario, 5-day heat waves are projected to occur at least 5-10 times per year in most CONUS and ≥95°F days will increase by 1-2 months by the end of the century.

  12. Using very high resolution satellite images to identify coastal zone dynamics at North Western Black Sea

    Science.gov (United States)

    Florin Zoran, Liviu; Ionescu Golovanov, Carmen; Zoran, Maria

    2010-05-01

    The availability of updated information about the extension and characteristics of land cover is a crucial issue in the perspective of a correct landscape planning and management of marine coastal zones. Satellite remote sensing data can provide accurate information about land coverage at different scales and the recent availability of very high resolution images definitely improved the precision of coastal zone spatio-temporal changes. The Romanian North Western coastal and shelf zones of the Black Sea and Danube delta are a mosaic of complex, interacting ecosystems, rich natural resources and socio-economic activity. Dramatic changes in the Black Sea's ecosystem and resources are due to natural and anthropogenic causes (increase in the nutrient and pollutant load of rivers input, industrial and municipal wastewater pollution along the coast, and dumping on the open sea). A scientific management system for protection, conservation and restoration must be based on reliable information on bio-geophysical and geomorphologic processes, coastal erosion, sedimentation dynamics, mapping of macrophyte fields, water quality, and climatic change effects. Use of satellite images is of great help for coastal zone monitoring and environmental impact assessment. Synergetic use of in situ measurements with multisensors satellite data could provide a complex assessment of spatio-temporal changes. In this study was developed a method for extracting coastal zone features information as well as landcover dynamics from IKONOS, very high resolution images for North-Western Black Sea marine coastal zone. The main objective was obtaining reliable data about the spatio-temporal coastal zone changes in two study areas located in Constanta urban area and Danube Delta area. We used an object-oriented approach based on preliminary segmentation and classification of the resulting object. First of all, segmentation parameters were tested and selected comparing segmented polygons with

  13. High resolution hemodynamic profiling of murine arteriovenous fistula using magnetic resonance imaging and computational fluid dynamics.

    Science.gov (United States)

    Pike, Daniel; Shiu, Yan-Ting; Somarathna, Maheshika; Guo, Lingling; Isayeva, Tatyana; Totenhagen, John; Lee, Timmy

    2017-03-20

    Arteriovenous fistula (AVF) maturation failure remains a major cause of morbidity and mortality in hemodialysis patients. The two major etiologies of AVF maturation failure are early neointimal hyperplasia development and persistent inadequate outward remodeling. Although hemodynamic changes following AVF creation may impact AVF remodeling and contribute to neointimal hyperplasia development and impaired outward remodeling, detailed AVF hemodynamics are not yet fully known. Since murine AVF models are valuable tools for investigating the pathophysiology of AVF maturation failure, there is a need for a new approach that allows the hemodynamic characterization of murine AVF at high resolutions. This methods paper presents a magnetic resonance imaging (MRI)-based computational fluid dynamic (CFD) method that we developed to rigorously quantify the evolving hemodynamic environment in murine AVF. The lumen geometry of the entire murine AVF was reconstructed from high resolution, non-contrast 2D T2-weighted fast spin echo MRI sequence, and the flow rates of the AVF inflow and outflow were extracted from a gradient echo velocity mapping sequence. Using these MRI-obtained lumen geometry and inflow information, CFD modeling was performed and used to calculate blood flow velocity and hemodynamic factors at high resolutions (on the order of 0.5 μm spatially and 0.1 ms temporally) throughout the entire AVF lumen. We investigated both the wall properties (including wall shear stress (WSS), wall shear stress spatial gradient, and oscillatory shear index (OSI)) and the volumetric properties (including vorticity, helicity, and Q-criterion). Our results demonstrate increases in AVF flow velocity, WSS, spatial WSS gradient, and OSI within 3 weeks post-AVF creation when compared to pre-surgery. We also observed post-operative increases in flow disturbances and vortices, as indicated by increased vorticity, helicity, and Q-criterion. This novel protocol will enable us to undertake

  14. Fat suppression techniques for obtaining high resolution dynamic contrast enhanced bilateral breast MR images at 7 tesla

    DEFF Research Database (Denmark)

    van der Velden, Tijl A; Schmitz, Alexander M Th; Gilhuijs, Kenneth G A

    2016-01-01

    OBJECTIVES: To compare water selective excitation (WSE) and Dixon fat suppression in the context of high-resolution dynamic contrast enhanced MRI of the breast at 7 tesla. METHODS: Ten healthy volunteers and one patient with a malignant breast lesion were scanned at 7 tesla. The MRI protocol...

  15. Impact of an extruded nucleotide on cleavage activity and dynamic catalytic core conformation of the hepatitis delta virus ribozyme

    Czech Academy of Sciences Publication Activity Database

    Šefčíková, J.; Krasovská, Maryna V.; Špačková, Naďa; Šponer, Jiří; Walter, N.G.

    2007-01-01

    Roč. 85, 5-6 (2007), s. 392-406 ISSN 0006-3525 R&D Projects: GA ČR(CZ) GA203/05/0388; GA ČR(CZ) GA203/05/0009; GA AV ČR(CZ) 1QS500040581; GA MŠk(CZ) LC512 Institutional research plan: CEZ:AV0Z50040702 Keywords : conformational dynamics * hepatitis delta virus * molecular dynamics Subject RIV: BO - Biophysics Impact factor: 2.389, year: 2007

  16. Cardiovascular coupling analysis with high-resolution joint symbolic dynamics in patients suffering from acute schizophrenia

    International Nuclear Information System (INIS)

    Schulz, Steffen; Tupaika, Nadine; Voss, Andreas; Berger, Sandy; Bär, Karl-Jürgen; Haueisen, Jens

    2013-01-01

    Besides the well-known cardiac risk factors for schizophrenia, increasing concerns have been raised regarding the cardiac side-effects of antipsychotic medications. A bivariate analysis of autonomic regulation, based on cardiovascular coupling, can provide additional information about heart rate (HR) and blood pressure regulatory patterns within the complex interactions of the cardiovascular system. We introduce a new high-resolution coupling analysis method (HRJSD) based on joint symbolic dynamics (JSD), which is characterized by three symbols, a threshold (individual dynamic variability, physiological) for time series transformation and eight coupling pattern families. This is based on a redundancy reduction strategy used to quantify and characterize cardiovascular couplings. In this study, short-term (30 min) HR and systolic blood pressure (SP) time series of 42 unmedicated (UNMED) and 42 medicated patients (MED) suffering from acute schizophrenia were analysed to establish the suitability of the new method for quantifying the effects of antipsychotics on cardiovascular couplings. We were able to demonstrate that HRJSD, applying the threshold based on spontaneous baroreflex sensitivity (BRS) estimation, revealed eight significant pattern families that were able to quantify the anti-cholinergic effects of antipsychotics and the related changes of cardiovascular regulation (coupling) in MED in comparison to UNMED. This was in contrast to the simple JSD, BRS (sequence method) and only partly to standard linear HR variability indices. HRJSD provides strong evidence that autonomic regulation in MED seems to be, to some extent, predominated by invariable HR responses in combination with alternating SP values in contrast to UNMED, indicating an impairment of the baroreflex control feedback loop in MED. Surrogate data analysis was applied to test for the significance and nonlinearity of cardiovascular couplings in the original data due to medical treatment with

  17. Environment-Dependent Surface Dynamics of Supported Gold Nanoparticles Studied by High-Resolution Transmission Electron Microscopy

    DEFF Research Database (Denmark)

    Liu, Pei

    of surfaces and interfaces of cerium dioxide supported gold nanoparticles under a variety of atmospheric conditions, at the atomic scale which is are of great importance to reveal the catalytic mechanisms. High-resolution transmission electron microscopy has the capability to image structures with sub...... from sub-Ångström to nanometers on a model system of gold on cerium dioxide have been systematically investigated. Surface atom diffusion is observed under most conditions and normally reversible. Under some conditions the diffusing atoms on the surface move in a concerted manner, suggesting...... under exposure to different gases, and the surfaces are more active in oxygen than in hydrogen. Secondly, thermally activated layer appearance-disappearance fluctuations have been observed in different gases. In hydrogen and carbon monoxide the (100) facet fluctuates, while in oxygen the fluctuation...

  18. Catalytic Dynamics and Oxygen Diffusion in Doped PrBaCo2O(5.5+δ) Thin Films.

    Science.gov (United States)

    Enriquez, Erik; Xu, Xing; Bao, Shanyong; Harrell, Zach; Chen, Chonglin; Choi, Sihyuk; Jun, Areum; Kim, Guntae; Whangbo, Myung-Hwan

    2015-11-04

    The Sr and Fe codoped double perovskites PrBaCo2O5.5+δ (PrBCO) thin films of Pr(Ba0.5Sr0.5)(Co1.5Fe0.5)O5.5+δ (PBSCFO) were epitaxially grown for chemical catalytic studies. The resistance behavior of PBSCFO epitaxial films was monitored under the switching flow of reducing and oxidizing gases as a function of the gas flow time, t, using an electrical conductivity relaxation (ECR) experimental setup. The R(t) vs t relationships determined at various temperatures show the occurrence of two oxidation processes, Co(2+)/Co(3+) ↔ Co(3+) and Co(3+) ↔ Co(3+)/Co(4+). Mathematical fitting of the observed R(t) vs t relationships was carried out using Fick's second law for one-dimensional diffusion of charge carriers to derive the diffusivity D(T) and τ(T) for the two processes at various temperatures, T. The D(T) vs T relationships were analyzed in terms of the Arrhenius relationship to find the activation energies Ea for each process. Oscillations in the dR(t)/dt plots, observed under oxidation reactions, were discussed in terms of a layer-by-layer oxygen vacancy exchange diffusion mechanism. Our work suggests that thin films of LnBCO (Ln = lanthanide) with their A and B sites doped as in PBSCFO are excellent candidates for the development of low or intermediate temperature energy conversion devices and gas sensor applications.

  19. CubeSats in Hydrology: Ultrahigh-Resolution Insights Into Vegetation Dynamics and Terrestrial Evaporation

    Science.gov (United States)

    McCabe, M. F.; Aragon, B.; Houborg, R.; Mascaro, J.

    2017-12-01

    Satellite-based remote sensing has generally necessitated a trade-off between spatial resolution and temporal frequency, affecting the capacity to observe fast hydrological processes and rapidly changing land surface conditions. An avenue for overcoming these spatiotemporal restrictions is the concept of using constellations of satellites, as opposed to the mission focus exemplified by the more conventional space-agency approach to earth observation. Referred to as CubeSats, these platforms offer the potential to provide new insights into a range of earth system variables and processes. Their emergence heralds a paradigm shift from single-sensor launches to an operational approach that envisions tens to hundreds of small, lightweight, and comparatively inexpensive satellites placed into a range of low earth orbits. Although current systems are largely limited to sensing in the optical portion of the electromagnetic spectrum, we demonstrate the opportunity and potential that CubeSats present the hydrological community via the retrieval of vegetation dynamics and terrestrial evaporation and foreshadow future sensing capabilities.

  20. Sub-Airy disk angular resolution with high dynamic range in the near-infrared

    Directory of Open Access Journals (Sweden)

    Richichi A.

    2011-07-01

    Full Text Available Lunar occultations (LO are a simple and effective high angular resolution method, with minimum requirements in instrumentation and telescope time. They rely on the analysis of the diffraction fringes created by the lunar limb. The diffraction phenomen occurs in space, and as a result LO are highly insensitive to most of the degrading effects that limit the performance of traditional single telescope and long-baseline interferometric techniques used for direct detection of faint, close companions to bright stars. We present very recent results obtained with the technique of lunar occultations in the near-IR, showing the detection of companions with very high dynamic range as close as few milliarcseconds to the primary star. We discuss the potential improvements that could be made, to increase further the current performance. Of course, LO are fixed-time events applicable only to sources which happen to lie on the Moon’s apparent orbit. However, with the continuously increasing numbers of potential exoplanets and brown dwarfs beign discovered, the frequency of such events is not negligible. I will list some of the most favorable potential LO in the near future, to be observed from major observatories.

  1. High resolution simulation of beam dynamics in electron linacs for x-ray free electron lasers

    Directory of Open Access Journals (Sweden)

    J. Qiang

    2009-10-01

    Full Text Available In this paper we report on large-scale high resolution simulations of beam dynamics in electron linacs for the next-generation x-ray free electron lasers (FELs. We describe key features of a parallel macroparticle simulation code including three-dimensional (3D space-charge effects, short-range structure wakefields, coherent synchrotron radiation (CSR wakefields, and treatment of radio-frequency (rf accelerating cavities using maps obtained from axial field profiles. We present a study of the microbunching instability causing severe electron beam fragmentation in the longitudinal phase space which is a critical issue for future FELs. Using parameters for a proposed FEL linac at Lawrence Berkeley National Laboratory (LBNL, we show that a large number of macroparticles (beyond 100 million is generally needed to control the numerical macroparticle shot noise and avoid overestimating the microbunching instability. We explore the effect of the longitudinal grid on simulation results. We also study the effect of initial uncorrelated energy spread on the final uncorrelated energy spread of the beam for the FEL linac.

  2. The need for sustained and integrated high-resolution mapping of dynamic coastal environments

    Science.gov (United States)

    Stockdon, Hilary F.; Lillycrop, Jeff W.; Howd, Peter A.; Wozencraft, Jennifer M.

    2007-01-01

    The evolution of the United States' coastal zone response to both human activities and natural processes is dynamic. Coastal resource and population protection requires understanding, in detail, the processes needed for change as well as the physical setting. Sustained coastal area mapping allows change to be documented and baseline conditions to be established, as well as future behavior to be predicted in conjunction with physical process models. Hyperspectral imagers and airborne lidars, as well as other recent mapping technology advances, allow rapid national scale land use information and high-resolution elevation data collection. Coastal hazard risk evaluation has critical dependence on these rich data sets. A fundamental storm surge model parameter in predicting flooding location, for example, is coastal elevation data, and a foundation in identifying the most vulnerable populations and resources is land use maps. A wealth of information for physical change process study, coastal resource and community management and protection, and coastal area hazard vulnerability determination, is available in a comprehensive national coastal mapping plan designed to take advantage of recent mapping technology progress and data distribution, management, and collection.

  3. CubeSats in Hydrology: Ultra-High Resolution Insights into Vegetation Dynamics and Terrestrial Evaporation

    KAUST Repository

    McCabe, Matthew

    2017-12-01

    Satellite-based remote sensing has generally necessitated a trade-off between spatial resolution and temporal frequency, affecting the capacity to observe fast hydrological processes and rapidly changing land surface conditions. An avenue for overcoming these spatiotemporal restrictions is the concept of using constellations of satellites, as opposed to the mission focus exemplified by the more conventional space-agency approach to earth observation. Referred to as CubeSats, these platforms offer the potential to provide new insights into a range of earth system variables and processes. Their emergence heralds a paradigm shift from single-sensor launches to an operational approach that envisions tens to hundreds of small, lightweight and comparatively inexpensive satellites placed into a range of low earth orbits. Although current systems are largely limited to sensing in the optical portion of the electromagnetic spectrum, we demonstrate the opportunity and potential that CubeSats present the hydrological community via the retrieval of vegetation dynamics and terrestrial evaporation and foreshadow future sensing capabilities.

  4. Design parameters for measurements of local catalytic activity on surfaces

    DEFF Research Database (Denmark)

    Johansson, Martin; Johannessen, Tue; Jørgensen, Jan Hoffmann

    2006-01-01

    Computational fluid dynamics in combination with experiments is used to characterize a gas sampling device for measurements of the local catalytic activity on surfaces. The device basically consists of a quartz capillary mounted concentrically inside an aluminum tube. Reactant gas is blown toward...... the catalytic surface through the annulus between the tubes, and the gas is sampled close to the surface by the capillary. The influence of various design parameters on the lateral resolution and sensitivity of the measurements is investigated. It is found that the cuter diameter of the annulus sets the upper......, the limits of the range in reaction rate, which can be Studied are estimated. (c) 2005 Elsevier B.V. All rights reserved....

  5. The catalytic mechanism of decarboxylative hydroxylation of salicylate hydroxylase revealed by crystal structure analysis at 2.5 Å resolution.

    Science.gov (United States)

    Uemura, Takuya; Kita, Akiko; Watanabe, Yoshihiko; Adachi, Motoyasu; Kuroki, Ryota; Morimoto, Yukio

    2016-01-08

    The X-ray crystal structure of a salicylate hydroxylase from Pseudomonas putida S-1 complexed with coenzyme FAD has been determined to a resolution of 2.5 Å. Structural conservation with p- or m-hydroxybenzoate hydroxylase is very good throughout the topology, despite a low amino sequence identity of 20-40% between these three hydroxylases. Salicylate hydroxylase is composed of three distinct domains and includes FAD between domains I and II, which is accessible to solvent. In this study, which analyzes the tertiary structure of the enzyme, the unique reaction of salicylate, i.e. decarboxylative hydroxylation, and the structural roles of amino acids surrounding the substrate, are considered. Copyright © 2015 Elsevier Inc. All rights reserved.

  6. High-resolution dynamic angiography using flat-panel volume CT: feasibility demonstration for neuro and lower limb vascular applications

    Energy Technology Data Exchange (ETDEWEB)

    Mehndiratta, Amit [Massachusetts General Hospital, Department of Radiology, Harvard Medical School, Boston, MA (United States); University of Oxford, Institute of Biomedical Engineering and Keble College, Oxford (United Kingdom); Indian Institute of Technology Delhi and All India Institute of Medical Science, Centre for Biomedical Engineering, New Delhi (India); Rabinov, James D. [Massachusetts General Hospital, Interventional Neuroradiology, Harvard Medical School, Boston, MA (United States); Grasruck, Michael [Siemens Medical Solutions, Forchheim (Germany); Liao, Eric C. [Massachusetts General Hospital, Department of Plastic and Reconstructive Surgery and Center for Regenerative Medicine, Harvard Medical School, Boston, MA (United States); Crandell, David [Spaulding Rehabilitation Hospital, Department of Physical Medicine and Rehabilitation, Harvard Medical School, Charlestown, MA (United States); Gupta, Rajiv [Massachusetts General Hospital, Department of Radiology, Harvard Medical School, Boston, MA (United States)

    2015-07-15

    This paper evaluates a prototype flat-panel volume CT (fpVCT) for dynamic in vivo imaging in a variety of neurovascular and lower limb applications. Dynamic CTA was performed on 12 patients (neuro = 8, lower limb = 4) using an fpVCT with 120 kVp, 50 mA, rotation time varying from 8 to 19 s, and field of view of 25 x 25 x 18 cm{sup 3}. Four-dimensional data sets (i.e. 3D images over time) were reconstructed and reviewed. Dynamic CTA demonstrated sufficient spatio-temporal resolution to elucidate first-pass and recirculation dynamics of contrast bolus through neurovasclar pathologies and phasic blood flow though lower-limb vasculature and grafts. The high spatial resolution of fpVCT resulted in reduced partial volume and metal beam-hardening artefacts. This facilitated assessment of vascular lumen in the presence of calcified plaque and evaluation of fractures, especially in the presence of fixation hardware. Evaluation of arteriovenous malformation using dynamic fpVCT angiography was of limited utility. Dynamic CTA using fpVCT can visualize time-varying phenomena in neuro and lower limb vascular applications and has sufficient diagnostic imaging quality to evaluate a number of pathologies affecting these regions. (orig.)

  7. High-resolution dynamic angiography using flat-panel volume CT: feasibility demonstration for neuro and lower limb vascular applications

    International Nuclear Information System (INIS)

    Mehndiratta, Amit; Rabinov, James D.; Grasruck, Michael; Liao, Eric C.; Crandell, David; Gupta, Rajiv

    2015-01-01

    This paper evaluates a prototype flat-panel volume CT (fpVCT) for dynamic in vivo imaging in a variety of neurovascular and lower limb applications. Dynamic CTA was performed on 12 patients (neuro = 8, lower limb = 4) using an fpVCT with 120 kVp, 50 mA, rotation time varying from 8 to 19 s, and field of view of 25 x 25 x 18 cm 3 . Four-dimensional data sets (i.e. 3D images over time) were reconstructed and reviewed. Dynamic CTA demonstrated sufficient spatio-temporal resolution to elucidate first-pass and recirculation dynamics of contrast bolus through neurovasclar pathologies and phasic blood flow though lower-limb vasculature and grafts. The high spatial resolution of fpVCT resulted in reduced partial volume and metal beam-hardening artefacts. This facilitated assessment of vascular lumen in the presence of calcified plaque and evaluation of fractures, especially in the presence of fixation hardware. Evaluation of arteriovenous malformation using dynamic fpVCT angiography was of limited utility. Dynamic CTA using fpVCT can visualize time-varying phenomena in neuro and lower limb vascular applications and has sufficient diagnostic imaging quality to evaluate a number of pathologies affecting these regions. (orig.)

  8. A high resolution temporal study of phytoplankton bloom dynamics in the eutrophic Taw Estuary (SW England).

    Science.gov (United States)

    Maier, Gerald; Glegg, Gillian A; Tappin, Alan D; Worsfold, Paul J

    2012-09-15

    The Taw Estuary (SW England) is eutrophic as a result of enhanced nutrient inputs from its catchment. However, factors influencing the timing and extent of phytoplankton bloom formation are not fully understood in this system. In this study, high resolution chemical and biological sampling was undertaken in late-winter/spring and summer 2008 in order to gain further insights into bloom dynamics in the Taw Estuary. Temporal variations in chlorophyll a maxima in the upper and middle estuary during summer were controlled by river flow and tidal amplitude, with nutrient limitation probably less important. Concentrations of chlorophyll a were highest during low river flow and neap tides. Increased river flows advected the chlorophyll maximum to the outer estuary, and under highest river discharges, chlorophyll a concentrations were further reduced. This feature was even more pronounced when spring tides coincided with high flows. The main bloom species were the diatoms Asterionellopsis glacialis and Thalassiosira guillardii. Using two multivariate statistical techniques in combination, five distinct physical and biogeochemical states in the Taw estuarine waters were identified. These states can be summarised as: A(1), high chlorophyll a, high temperature, long residence times, nutrient depletion; A(2), strong coastal water influence; B(1), decreasing chlorophyll a, increasing river flow and/or spring tides; B(2), transitional between states A(1) and B(3); B(3), high river flow. It was thus possible to differentiate between contrasting environmental conditions that were either beneficial or detrimental for the development of algal blooms. A conceptual model of diatom - dominated primary production for the Taw Estuary is proposed which describes how physical controls (river flow, tidal state) moderate plankton biomass production in the upper and mid - estuarine regions. Copyright © 2011 Elsevier B.V. All rights reserved.

  9. A novel xenograft model in zebrafish for high-resolution investigating dynamics of neovascularization in tumors.

    Directory of Open Access Journals (Sweden)

    Chengjian Zhao

    Full Text Available Tumor neovascularization is a highly complex process including multiple steps. Understanding this process, especially the initial stage, has been limited by the difficulties of real-time visualizing the neovascularization embedded in tumor tissues in living animal models. In the present study, we have established a xenograft model in zebrafish by implanting mammalian tumor cells into the perivitelline space of 48 hours old Tg(Flk1:EGFP transgenic zebrafish embryos. With this model, we dynamically visualized the process of tumor neovascularization, with unprecedented high-resolution, including new sprouts from the host vessels and the origination from VEGFR2(+ individual endothelial cells. Moreover, we quantified their contributions during the formation of vascular network in tumor. Real-time observations revealed that angiogenic sprouts in tumors preferred to connect each other to form endothelial loops, and more and more endothelial loops accumulated into the irregular and chaotic vascular network. The over-expression of VEGF165 in tumor cells significantly affected the vascularization in xenografts, not only the number and size of neo-vessels but the abnormalities of tumor vascular architecture. The specific inhibitor of VEGFR2, SU5416, significantly inhibited the vascularization and the growth of melanoma xenografts, but had little affects to normal vessels in zebrafish. Thus, this zebrafish/tumor xenograft model not only provides a unique window to investigate the earliest events of tumoral neoangiogenesis, but is sensitive to be used as an experimental platform to rapidly and visually evaluate functions of angiogenic-related genes. Finally, it also offers an efficient and cost-effective means for the rapid evaluation of anti-angiogenic chemicals.

  10. Intramolecular diffusive motion in alkane monolayers studied by high-resolution quasielastic neutron scattering and molecular dynamics simulations

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Criswell, L.; Fuhrmann, D

    2004-01-01

    that these relatively slow motions are observable by high-energy-resolution quasielastic neutron scattering (QNS) thus demonstrating QNS as a technique, complementary to nuclear magnetic resonance, for studying conformational dynamics on a nanosecond time scale in molecular monolayers.......Molecular dynamics simulations of a tetracosane (n-C24H50) monolayer adsorbed on a graphite basal-plane surface show that there are diffusive motions associated with the creation and annihilation of gauche defects occurring on a time scale of similar to0.1-4 ns. We present evidence...

  11. Time-resolved PIV technique for high temporal resolution measurement of mechanical prosthetic aortic valve fluid dynamics.

    Science.gov (United States)

    Kaminsky, R; Morbiducci, U; Rossi, M; Scalise, L; Verdonck, P; Grigioni, M

    2007-02-01

    Prosthetic heart valves (PHVs) have been used to replace diseased native valves for more than five decades. Among these, mechanical PHVs are the most frequently implanted. Unfortunately, these devices still do not achieve ideal behavior and lead to many complications, many of which are related to fluid mechanics. The fluid dynamics of mechanical PHVs are particularly complex and the fine-scale characteristics of such flows call for very accurate experimental techniques. Adequate temporal resolution can be reached by applying time-resolved PIV, a high-resolution dynamic technique which is able to capture detailed chronological changes in the velocity field. The aim of this experimental study is to investigate the evolution of the flow field in a detailed time domain of a commercial bileaflet PHV in a mock-loop mimicking unsteady conditions, by means of time-resolved 2D Particle Image Velocimetry (PIV). The investigated flow field corresponded to the region immediately downstream of the valve plane. Spatial resolution as in "standard" PIV analysis of prosthetic valve fluid dynamics was used. The combination of a Nd:YLF high-repetition-rate double-cavity laser with a high frame rate CMOS camera allowed a detailed, highly temporally resolved acquisition (up to 10000 fps depending on the resolution) of the flow downstream of the PHV. Features that were observed include the non-homogeneity and unsteadiness of the phenomenon and the presence of large-scale vortices within the field, especially in the wake of the valve leaflets. Furthermore, we observed that highly temporally cycle-resolved analysis allowed the different behaviors exhibited by the bileaflet valve at closure to be captured in different acquired cardiac cycles. By accurately capturing hemodynamically relevant time scales of motion, time-resolved PIV characterization can realistically be expected to help designers in improving PHV performance and in furnishing comprehensive validation with experimental data

  12. Prospective comparison of high- and low-spatial-resolution dynamic MR imaging with sensitivity encoding (SENSE) for hypervascular hepatocellular carcinoma.

    Science.gov (United States)

    Tsurusaki, Masakatsu; Semelka, Richard C; Uotani, Kensuke; Sugimoto, Koji; Fujii, Masahiko; Sugimura, Kazuro

    2008-10-01

    The purpose of this study was to prospectively evaluate the efficacy of high-spatial-resolution dynamic MRI using sensitivity encoding (SENSE) in detection of hypervascular hepatocellular carcinoma (HCC). Thirty-five patients were included in this prospectively planned study, and 25 patients with 31 HCCs were assigned into three groups and underwent the following sequences: group A (n=11): three-dimensional fast-gradient-echo (3D-FGE) high-spatial-resolution dynamic MRI (HR-MRI) with SENSE; group B (n=10): 3D-FGE low-spatial-resolution dynamic MRI (LR-MRI) with SENSE; and group C (n=14): 3D-FGE/LR-MRI without SENSE. For the quantitative analysis, the lesion-to-liver contrast-to-noise ratio (CNR) between the liver and HCCs was measured. For the qualitative analysis, overall image quality for each group was evaluated with a five-point scale analysis. The sensitivities for detection of HCCs were evaluated. The overall image quality in group A was significantly greater than both groups B and C (P0.05). In our pilot study on a small number of patients, image quality in HR-MRI with SENSE was superior to LR-MRI. A high detection rate was seen with HR-MRI with SENSE in the patients with hypervascular HCCs.

  13. Comparison of elastic-viscous-plastic and viscous-plastic dynamics models using a high resolution Arctic sea ice model

    Energy Technology Data Exchange (ETDEWEB)

    Hunke, E.C. [Los Alamos National Lab., NM (United States); Zhang, Y. [Naval Postgraduate School, Monterey, CA (United States)

    1997-12-31

    A nonlinear viscous-plastic (VP) rheology proposed by Hibler (1979) has been demonstrated to be the most suitable of the rheologies commonly used for modeling sea ice dynamics. However, the presence of a huge range of effective viscosities hinders numerical implementations of this model, particularly on high resolution grids or when the ice model is coupled to an ocean or atmosphere model. Hunke and Dukowicz (1997) have modified the VP model by including elastic waves as a numerical regularization in the case of zero strain rate. This modification (EVP) allows an efficient, fully explicit discretization that adapts well to parallel architectures. The authors present a comparison of EVP and VP dynamics model results from two 5-year simulations of Arctic sea ice, obtained with a high resolution sea ice model. The purpose of the comparison is to determine how differently the two dynamics models behave, and to decide whether the elastic-viscous-plastic model is preferable for high resolution climate simulations, considering its high efficiency in parallel computation. Results from the first year of this experiment (1990) are discussed in detail in Hunke and Zhang (1997).

  14. Developing dynamic conflict resolution models based on the interpretation of personal conflict styles

    OpenAIRE

    Carneiro, Davide Rua; Gomes, Marco; Novais, Paulo; Neves, José

    2011-01-01

    Proceedings of the 15th Portuguese conference on Artificial Intelligence - (EPIA 2011), Lisboa, Portugal, 2011. Conflict resolution is a classic field of Social Science research. However, with conflicts now also emerging in virtual environments, a new field of research has been developing in which Artificial Intelligence and particularly Ambient Intelligence are interesting. As result, the field of Online Dispute Resolution emerged as the use (in part or entirely) of technological tools to...

  15. Molecular dynamics simulations and structure-guided mutagenesis provide insight into the architecture of the catalytic core of the ectoine hydroxylase.

    Science.gov (United States)

    Widderich, Nils; Pittelkow, Marco; Höppner, Astrid; Mulnaes, Daniel; Buckel, Wolfgang; Gohlke, Holger; Smits, Sander H J; Bremer, Erhard

    2014-02-06

    Many bacteria amass compatible solutes to fend-off the detrimental effects of high osmolarity on cellular physiology and water content. These solutes also function as stabilizers of macromolecules, a property for which they are referred to as chemical chaperones. The tetrahydropyrimidine ectoine is such a compatible solute and is widely synthesized by members of the Bacteria. Many ectoine producers also synthesize the stress protectant 5-hydroxyectoine from the precursor ectoine, a process that is catalyzed by the ectoine hydroxylase (EctD). The EctD enzyme is a member of the non-heme-containing iron(II) and 2-oxoglutarate-dependent dioxygenase superfamily. A crystal structure of the EctD protein from the moderate halophile Virgibacillus salexigens has previously been reported and revealed the coordination of the iron catalyst, but it lacked the substrate ectoine and the co-substrate 2-oxoglutarate. Here we used this crystal structure as a template to assess the likely positioning of the ectoine and 2-oxoglutarate ligands within the active site by structural comparison, molecular dynamics simulations, and site-directed mutagenesis. Collectively, these approaches suggest the positioning of the iron, ectoine, and 2-oxoglutarate ligands in close proximity to each other and with a spatial orientation that will allow the region-selective and stereo-specific hydroxylation of (4S)-ectoine to (4S,5S)-5-hydroxyectoine. Our study thus provides a view into the catalytic core of the ectoine hydroxylase and suggests an intricate network of interactions between the three ligands and evolutionarily highly conserved residues in members of the EctD protein family. © 2013.

  16. A novel approach to contrast-enhanced breast magnetic resonance imaging for screening: high-resolution ultrafast dynamic imaging.

    Science.gov (United States)

    Mann, Ritse M; Mus, Roel D; van Zelst, Jan; Geppert, Christian; Karssemeijer, Nico; Platel, Bram

    2014-09-01

    The use of breast magnetic resonance imaging (MRI) as screening tool has been stalled by high examination costs. Scan protocols have lengthened to optimize specificity. Modern view-sharing sequences now enable ultrafast dynamic whole-breast MRI, allowing much shorter and more cost-effective procedures. This study evaluates whether dynamic information from ultrafast breast MRI can be used to replace standard dynamic information to preserve accuracy. We interleaved 20 ultrafast time-resolved angiography with stochastic trajectory (TWIST) acquisitions (0.9 × 1 × 2.5 mm, temporal resolution, 4.3 seconds) during contrast inflow in a regular high-resolution dynamic MRI protocol. A total of 160 consecutive patients with 199 enhancing abnormalities (95 benign and 104 malignant) were included. The maximum slope of the relative enhancement versus time curve (MS) obtained from the TWIST and curve type obtained from the regular dynamic sequence as defined in the breast imaging reporting and data system (BIRADS) lexicon were recorded. Diagnostic performance was compared using receiver operating characteristic analysis. All lesions were visible on both the TWIST and standard series. Maximum slope allows discrimination between benign and malignant disease with high accuracy (area under the curve, 0.829). Types of MS were defined in analogy to BIRADS curve types: MS type 3 implies a high risk of malignancy (MS >13.3%/s; specificity, 85%), MS type 2 yields intermediate risk (MS 6.4%/s), and MS type 1 implies a low risk (MS BIRADS curve type analysis does (area under the curve, 0.812 vs 0.692; P = 0.0061). Ultrafast dynamic breast MRI allows detection of breast lesions and classification with high accuracy using MS. This allows substantial shortening of scan protocols and hence reduces imaging costs, which is beneficial especially for screening.

  17. Conformational dynamics of DNA hairpins at millisecond resolution obtained from analysis of single-molecule FRET histograms.

    Science.gov (United States)

    Tsukanov, Roman; Tomov, Toma E; Berger, Yaron; Liber, Miran; Nir, Eyal

    2013-12-19

    Here we provide high resolution study of DNA hairpin dynamics achieved by probability distribution analysis (PDA) of diffusion-based single-molecule Förster resonance energy transfer (sm-FRET) histograms. The opening and closing rates of three hairpins both free and attached to DNA origami were determined. The agreement with rates previously obtained using the total internal reflection (TIRF) technique and between free hairpins and hairpins attached to origami validated the PDA and demonstrated that the origami had no influence on the hairpin dynamics. From comparison of rates of four DNA hairpins, differing only in stem sequence, and from comparison with rates calculated using nearest-neighbor method and standard transition state theory, we conclude that the unfolding reaction resembles that of melting of DNA duplex with a corresponding sequence and that the folding reaction depends on counterion concentration and not on stem sequence. Our validation and demonstration of the PDA method will encourage its implementation in future high-resolution dynamic studies of freely diffusing biomolecules.

  18. Dynamic rupture scenarios from Sumatra to Iceland - High-resolution earthquake source physics on natural fault systems

    Science.gov (United States)

    Gabriel, Alice-Agnes; Madden, Elizabeth H.; Ulrich, Thomas; Wollherr, Stephanie

    2017-04-01

    Capturing the observed complexity of earthquake sources in dynamic rupture simulations may require: non-linear fault friction, thermal and fluid effects, heterogeneous fault stress and fault strength initial conditions, fault curvature and roughness, on- and off-fault non-elastic failure. All of these factors have been independently shown to alter dynamic rupture behavior and thus possibly influence the degree of realism attainable via simulated ground motions. In this presentation we will show examples of high-resolution earthquake scenarios, e.g. based on the 2004 Sumatra-Andaman Earthquake, the 1994 Northridge earthquake and a potential rupture of the Husavik-Flatey fault system in Northern Iceland. The simulations combine a multitude of representations of source complexity at the necessary spatio-temporal resolution enabled by excellent scalability on modern HPC systems. Such simulations allow an analysis of the dominant factors impacting earthquake source physics and ground motions given distinct tectonic settings or distinct focuses of seismic hazard assessment. Across all simulations, we find that fault geometry concurrently with the regional background stress state provide a first order influence on source dynamics and the emanated seismic wave field. The dynamic rupture models are performed with SeisSol, a software package based on an ADER-Discontinuous Galerkin scheme for solving the spontaneous dynamic earthquake rupture problem with high-order accuracy in space and time. Use of unstructured tetrahedral meshes allows for a realistic representation of the non-planar fault geometry, subsurface structure and bathymetry. The results presented highlight the fact that modern numerical methods are essential to further our understanding of earthquake source physics and complement both physic-based ground motion research and empirical approaches in seismic hazard analysis.

  19. High temporal resolution dynamic contrast-enhanced MRI at 7 Tesla: a feasibility study with mouse liver model.

    Science.gov (United States)

    Hartono, S; Thng, C H; Ng, Q S; Yong, C X; Yang, C-T; Shi, W; Chuang, K H; Koh, T S

    2011-01-01

    Dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI) has been widely applied to evaluate microcirculatory parameters in clinical settings. However, pre-clinical studies involving DCE-MRI of small animals remain challenging with the requirement for high spatial and temporal resolution for quantitative tracer kinetic analysis. This study illustrates the feasibility of applying a high temporal resolution (2 s) protocol for liver imaging in mice by analyzing the DCE-MRI datasets of mice liver with a dual-input two-compartment tracer kinetic model. Phantom studies were performed to validate the T(1) estimates derived by the proposed protocol before applying it in mice studies. The DCE-MRI datasets of mice liver were amendable to tracer kinetic analysis using a dual-input two-compartment model. Estimated micro-circulatory parameters were consistent with liver physiology, indicating viability of applying the technique for pre-clinical drug developments.

  20. High-resolution neutron-scattering study of slow dynamics of surface water molecules in zirconium oxide.

    Science.gov (United States)

    Mamontov, E

    2005-07-08

    We have performed a quasielastic neutron-scattering experiment on backscattering spectrometer with sub-mueV resolution to investigate the slow dynamics of surface water in zirconium oxide using the sample studied previously with a time-of-flight neutron spectrometer [E. Mamontov, J. Chem. Phys. 121, 9087 (2004)]. The backscattering measurements in the temperature range of 240-300 K have revealed a translational dynamics slower by another order of magnitude compared to the translational dynamics of the outer hydration layer observed in the time-of-flight experiment. The relaxation function of this slow motion is described by a stretched exponential with the stretch factors between 0.8 and 0.9, indicating a distribution of the relaxation times. The temperature dependence of the average residence time is non-Arrhenius, suggesting that the translational motion studied in this work is more complex than surface jump diffusion previously observed for the molecules of the outer hydration layer. The observed slow dynamics is ascribed to the molecules of the inner hydration layer that form more hydrogen bonds compared to the molecules of the outer hydration layer. Despite being slower by two orders of magnitude, the translational motion of the molecules of the inner hydration layer may have more in common with bulk water compared to the outer hydration layer, the dynamics of which is slower than that of bulk water by just one order of magnitude.

  1. High resolution mapping of riffle-pool dynamics based on ADCP and close-range remote sensing data

    Science.gov (United States)

    Salmela, Jouni; Kasvi, Elina; Alho, Petteri

    2017-04-01

    Present development of mobile laser scanning (MLS) and close-range photogrammetry with unmanned aerial vehicle (UAV) enable us to create seamless digital elevation models (DEMs) of the riverine environment. Remote-controlled flow measurement platforms have also improved spatio-temporal resolution of the flow field data. In this study, acoustic Doppler current profiler (ADCP) attached to remote-controlled mini-boat, UAV-based bathymetry and MLS techniques were utilized to create the high-resolution DEMs of the river channel. These high-resolution measurements can be used in many fluvial applications such as computational fluid dynamics, channel change detection, habitat mapping or hydro-electric power plant planning. In this study we aim: 1) to analyze morphological changes of river channel especially riffle and pool formations based on fine-scale DEMs and ADCP measurements, 2) to analyze flow fields and their effect on morphological changes. The interest was mainly focused on reach-scale riffle-pool dynamics within two-year period of 2013 and 2014. The study was performed in sub-arctic meandering Pulmankijoki River located in Northern Finland. The river itself has shallow and clear water and sandy bed sediment. Discharge remains typically below 10 m3s-1 most of the year but during snow melt period in spring the discharge may exceed 70 m3s-1. We compared DEMs and ADCP measurements to understand both magnitude and spatio-temporal change of the river bed. Models were accurate enough to study bed form changes and locations and persistence of riffles and pools. We analyzed their locations with relation to flow during the peak and low discharge. Our demonstrated method has improved significantly spatio-temporal resolution of riverine DEMs compared to other cross-sectional and photogrammetry based models. Together with flow field measurements we gained better understanding of riverbed-water interaction

  2. Double domain wavelength multiplexed Fizeau interferometer with high resolution dynamic sensing and absolute length detection

    Science.gov (United States)

    Antonacci, Julián; Arenas, Gustavo F.; Duchowicz, Ricardo

    2017-04-01

    In this work, we present a simple photonic instrument that has the ability of measuring positions, distances and vibrations with very high resolution by means of two Fizeau interferometers (FI), both using the same optical fiber end as a probe tip itself. On the one hand we have a time domain FI powered with a 1310 nm laser and monitored by an InGaAs detector providing displacement information with resolution around a tenth of nm but regardless of the absolute position of object and of the displacement sense. On the other, a spectral domain FI version based on a super luminescent source (SLED) centred at 800 nm with bandwidth of nearly 40 nm is analysed in real time by means of a digital spectrometer. Each spectrum is acquired in a very small time interval and provides information of both length of the cavity as well as its correct sense of evolution. Resolution of this system is lower than its complementary temporal case, but distance and sense measurements are absolute and can be determined successfully by adequate processing of spectral signal.Both interferometers are optically coupled to a single fiber optic probe and are wavelength modulated.Therefore, combination of both sensors results in a new one which allows the correct knowledge of an object or surfaces under test, i.e. a high resolution of displacement data plus its absolute position and true sense of movement.

  3. Dynamic Resolution in GPU-Accelerated Volume Rendering to Autostereoscopic Multiview Lenticular Displays

    Directory of Open Access Journals (Sweden)

    Daniel Ruijters

    2008-09-01

    Full Text Available The generation of multiview stereoscopic images of large volume rendered data demands an enormous amount of calculations. We propose a method for hardware accelerated volume rendering of medical data sets to multiview lenticular displays, offering interactive manipulation throughout. The method is based on buffering GPU-accelerated direct volume rendered visualizations of the individual views from their respective focal spot positions, and composing the output signal for the multiview lenticular screen in a second pass. This compositing phase is facilitated by the fact that the view assignment per subpixel is static, and therefore can be precomputed. We decoupled the resolution of the individual views from the resolution of the composited signal, and adjust the resolution on-the-fly, depending on the available processing resources, in order to maintain interactive refresh rates. The optimal resolution for the volume rendered views is determined by means of an analysis of the lattice of the output signal for the lenticular screen in the Fourier domain.

  4. HIGH-RESOLUTION ROTATION CURVES OF NGC-7626 - DYNAMICS OF A YOUNG KINEMATICALLY PECULIAR CORE

    NARCIS (Netherlands)

    BALCELLS, M; CARTER, D

    1993-01-01

    The velocity field of the central parts of the elliptical galaxy NGC 7626 has been mapped by obtaining high resolution rotation curves and velocity dispersion profiles for four slit position angles along the major, minor and two intermediate photometric axes. Each rotation curve and dispersion

  5. Spatio-temporal image correlation spectroscopy and super-resolution microscopy to quantify molecular dynamics in T cells.

    Science.gov (United States)

    Ashdown, George W; Owen, Dylan M

    2018-02-02

    Many cellular processes are regulated by the spatio-temporal organisation of signalling complexes, cytoskeletal components and membranes. One such example is at the T cell immunological synapse where the retrograde flow of cortical filamentous (F)-actin from the synapse periphery drives signalling protein microclusters towards the synapse centre. The density of this mesh however, makes visualisation and analysis of individual actin fibres difficult due to the resolution limit of conventional microscopy. Recently, super-resolution methods such as structured illumination microscopy (SIM) have surpassed this resolution limit. Here, we apply SIM to better visualise the dense cortical actin meshwork in T cell synapses formed against activating, antibody-coated surfaces and image under total-internal reflection fluorescence (TIRF) illumination. To analyse the observed molecular flows, and the relationship between them, we apply spatio-temporal image correlation spectroscopy (STICS) and its cross-correlation variant (STICCS). We show that the dynamic cortical actin mesh can be visualised with unprecedented detail and that STICS/STICCS can output accurate, quantitative maps of molecular flow velocity and directionality from such data. We find that the actin flow can be disrupted using small molecule inhibitors of actin polymerisation. This combination of imaging and quantitative analysis may provide an important new tool for researchers to investigate the molecular dynamics at cellular length scales. Here we demonstrate the retrograde flow of F-actin which may be important for the clustering and dynamics of key signalling proteins within the plasma membrane, a phenomenon which is vital to correct T cell activation and therefore the mounting of an effective immune response. Copyright © 2018. Published by Elsevier Inc.

  6. Improving the off-axis spatial resolution and dynamic range of the NIF X-ray streak cameras (invited).

    Science.gov (United States)

    MacPhee, A G; Dymoke-Bradshaw, A K L; Hares, J D; Hassett, J; Hatch, B W; Meadowcroft, A L; Bell, P M; Bradley, D K; Datte, P S; Landen, O L; Palmer, N E; Piston, K W; Rekow, V V; Hilsabeck, T J; Kilkenny, J D

    2016-11-01

    We report simulations and experiments that demonstrate an increase in spatial resolution of the NIF core diagnostic x-ray streak cameras by at least a factor of two, especially off axis. A design was achieved by using a corrector electron optic to flatten the field curvature at the detector plane and corroborated by measurement. In addition, particle in cell simulations were performed to identify the regions in the streak camera that contribute the most to space charge blurring. These simulations provide a tool for convolving synthetic pre-shot spectra with the instrument function so signal levels can be set to maximize dynamic range for the relevant part of the streak record.

  7. An efficient non hydrostatic dynamical care far high-resolution simulations down to the urban scale

    International Nuclear Information System (INIS)

    Bonaventura, L.; Cesari, D.

    2005-01-01

    Numerical simulations of idealized stratified flows aver obstacles at different spatial scales demonstrate the very general applicability and the parallel efficiency of a new non hydrostatic dynamical care far simulation of mesoscale flows aver complex terrain

  8. Direct current (DC) resistivity and Induced Polarization (IP) monitoring of active layer dynamics at high temporal resolution

    DEFF Research Database (Denmark)

    Doetsch, J.; Fiandaca, G.; Ingeman-Nielsen, Thomas

    2015-01-01

    With permafrost thawing and changes in active layer dynamics induced by climate change, interactions between biogeochemical and thermal processes in the ground are of great importance. Here, active layer dynamics have been monitored using direct current (DC) resistivity and induced polarization (...... non-intrusively and reliably image freezing patterns and their lateral variation on a 10-100 m scale that is difficult to sample by point measurements.......) measurements at high temporal resolution at a heath tundra site on Disko Island on the west coast of Greenland (69°N). Borehole sediment characteristics and subsurface temperatures supplemented the DC-IP measurements. Data acquired during the freezing period of October 2013 – February 2014 clearly image...... the soil freezing as a strong increase in resistivity. While the freezing horizon generally moves deeper with time, some variations in the freezing depth are observed along the profile. Comparison with depth-specific soil temperature indicates an exponential relationship between resistivity and below-freezing...

  9. Production of solar radiation bankable datasets from high-resolution solar irradiance derived with dynamical downscaling Numerical Weather prediction model

    Directory of Open Access Journals (Sweden)

    Yassine Charabi

    2016-11-01

    Full Text Available A bankable solar radiation database is required for the financial viability of solar energy project. Accurate estimation of solar energy resources in a country is very important for proper siting, sizing and life cycle cost analysis of solar energy systems. During the last decade an important progress has been made to develop multiple solar irradiance database (Global Horizontal Irradiance (GHI and Direct Normal Irradiance (DNI, using satellite of different resolution and sophisticated models. This paper assesses the performance of High-resolution solar irradiance derived with dynamical downscaling Numerical Weather Prediction model with, GIS topographical solar radiation model, satellite data and ground measurements, for the production of bankable solar radiation datasets. For this investigation, NWP model namely Consortium for Small-scale Modeling (COSMO is used for the dynamical downscaling of solar radiation. The obtained results increase confidence in solar radiation data base obtained from dynamical downscaled NWP model. The mean bias of dynamical downscaled NWP model is small, on the order of a few percents for GHI, and it could be ranked as a bankable datasets. Fortunately, these data are usually archived in the meteorological department and gives a good idea of the hourly, monthly, and annual incident energy. Such short time-interval data are valuable in designing and operating the solar energy facility. The advantage of the NWP model is that it can be used for solar radiation forecast since it can estimate the weather condition within the next 72–120 hours. This gives a reasonable estimation of the solar radiation that in turns can be used to forecast the electric power generation by the solar power plant.

  10. FRET-based genetically encoded sensors allow high-resolution live cell imaging of Ca²⁺ dynamics.

    Science.gov (United States)

    Krebs, Melanie; Held, Katrin; Binder, Andreas; Hashimoto, Kenji; Den Herder, Griet; Parniske, Martin; Kudla, Jörg; Schumacher, Karin

    2012-01-01

    Temporally and spatially defined calcium signatures are integral parts of numerous signalling pathways. Monitoring calcium dynamics with high spatial and temporal resolution is therefore critically important to understand how this ubiquitous second messenger can control diverse cellular responses. Yellow cameleons (YCs) are fluorescence resonance energy transfer (FRET)-based genetically encoded Ca(2+) -sensors that provide a powerful tool to monitor the spatio-temporal dynamics of Ca(2+) fluxes. Here we present an advanced set of vectors and transgenic lines for live cell Ca(2+) imaging in plants. Transgene silencing mediated by the cauliflower mosaic virus (CaMV) 35S promoter has severely limited the application of nanosensors for ions and metabolites and we have thus used the UBQ10 promoter from Arabidopsis and show here that this results in constitutive and stable expression of YCs in transgenic plants. To improve the spatial resolution, our vector repertoire includes versions of YCs that can be targeted to defined locations. Using this toolkit, we identified temporally distinct responses to external ATP at the plasma membrane, in the cytosol and in the nucleus of neighbouring root cells. Moreover analysis of Ca(2+) dynamics in Lotus japonicus revealed distinct Nod factor induced Ca(2+) spiking patterns in the nucleus and the cytosol. Consequently, the constructs and transgenic lines introduced here enable a detailed analysis of Ca(2+) dynamics in different cellular compartments and in different plant species and will foster novel approaches to decipher the temporal and spatial characteristics of calcium signatures. © 2011 The Authors. The Plant Journal © 2011 Blackwell Publishing Ltd.

  11. Atomic force microscopy: High resolution dynamic imaging of cellular and molecular structure in health and disease.

    Science.gov (United States)

    Taatjes, Douglas J; Quinn, Anthony S; Rand, Jacob H; Jena, Bhanu P

    2013-10-01

    The atomic force microscope (AFM), invented in 1986, and a member of the scanning probe family of microscopes, offers the unprecedented ability to image biological samples unfixed and in a hydrated environment at high resolution. This opens the possibility to investigate biological mechanisms temporally in a heretofore unattainable resolution. We have used AFM to investigate: (1) fundamental issues in cell biology (secretion) and, (2) the pathological basis of a human thrombotic disease, the antiphospholipid syndrome (APS). These studies have incorporated the imaging of live cells at nanometer resolution, leading to discovery of the "porosome," the universal secretory portal in cells, and a molecular understanding of membrane fusion from imaging the interaction and assembly of proteins between opposing lipid membranes. Similarly, the development of an in vitro simulacrum for investigating the molecular interactions between proteins and lipids has helped define an etiological explanation for APS. The prime importance of AFM in the success of these investigations will be presented in this manuscript, as well as a discussion of the limitations of this technique for the study of biomedical samples. Copyright © 2013 Wiley Periodicals, Inc.

  12. Two Monthly Continuous Dynamic Model Based on Nash Bargaining Theory for Conflict Resolution in Reservoir System.

    Directory of Open Access Journals (Sweden)

    Mehran Homayounfar

    Full Text Available So far many optimization models based on Nash Bargaining Theory associated with reservoir operation have been developed. Most of them have aimed to provide practical and efficient solutions for water allocation in order to alleviate conflicts among water users. These models can be discussed from two viewpoints: (i having a discrete nature; and (ii working on an annual basis. Although discrete dynamic game models provide appropriate reservoir operator policies, their discretization of variables increases the run time and causes dimensionality problems. In this study, two monthly based non-discrete optimization models based on the Nash Bargaining Solution are developed for a reservoir system. In the first model, based on constrained state formulation, the first and second moments (mean and variance of the state variable (water level in the reservoir is calculated. Using moment equations as the constraint, the long-term utility of the reservoir manager and water users are optimized. The second model is a dynamic approach structured based on continuous state Markov decision models. The corresponding solution based on the collocation method is structured for a reservoir system. In this model, the reward function is defined based on the Nash Bargaining Solution. Indeed, it is used to yield equilibrium in every proper sub-game, thereby satisfying the Markov perfect equilibrium. Both approaches are applicable for water allocation in arid and semi-arid regions. A case study was carried out at the Zayandeh-Rud river basin located in central Iran to identify the effectiveness of the presented methods. The results are compared with the results of an annual form of dynamic game, a classical stochastic dynamic programming model (e.g. Bayesian Stochastic Dynamic Programming model, BSDP, and a discrete stochastic dynamic game model (PSDNG. By comparing the results of alternative methods, it is shown that both models are capable of tackling conflict issues in

  13. Two Monthly Continuous Dynamic Model Based on Nash Bargaining Theory for Conflict Resolution in Reservoir System.

    Science.gov (United States)

    Homayounfar, Mehran; Zomorodian, Mehdi; Martinez, Christopher J; Lai, Sai Hin

    2015-01-01

    So far many optimization models based on Nash Bargaining Theory associated with reservoir operation have been developed. Most of them have aimed to provide practical and efficient solutions for water allocation in order to alleviate conflicts among water users. These models can be discussed from two viewpoints: (i) having a discrete nature; and (ii) working on an annual basis. Although discrete dynamic game models provide appropriate reservoir operator policies, their discretization of variables increases the run time and causes dimensionality problems. In this study, two monthly based non-discrete optimization models based on the Nash Bargaining Solution are developed for a reservoir system. In the first model, based on constrained state formulation, the first and second moments (mean and variance) of the state variable (water level in the reservoir) is calculated. Using moment equations as the constraint, the long-term utility of the reservoir manager and water users are optimized. The second model is a dynamic approach structured based on continuous state Markov decision models. The corresponding solution based on the collocation method is structured for a reservoir system. In this model, the reward function is defined based on the Nash Bargaining Solution. Indeed, it is used to yield equilibrium in every proper sub-game, thereby satisfying the Markov perfect equilibrium. Both approaches are applicable for water allocation in arid and semi-arid regions. A case study was carried out at the Zayandeh-Rud river basin located in central Iran to identify the effectiveness of the presented methods. The results are compared with the results of an annual form of dynamic game, a classical stochastic dynamic programming model (e.g. Bayesian Stochastic Dynamic Programming model, BSDP), and a discrete stochastic dynamic game model (PSDNG). By comparing the results of alternative methods, it is shown that both models are capable of tackling conflict issues in water allocation

  14. High spatial and temporal resolution dynamic contrast-enhanced magnetic resonance angiography using compressed sensing with magnitude image subtraction.

    Science.gov (United States)

    Rapacchi, Stanislas; Han, Fei; Natsuaki, Yutaka; Kroeker, Randall; Plotnik, Adam; Lehrman, Evan; Sayre, James; Laub, Gerhard; Finn, J Paul; Hu, Peng

    2014-05-01

    We propose a compressed-sensing (CS) technique based on magnitude image subtraction for high spatial and temporal resolution dynamic contrast-enhanced MR angiography (CE-MRA). Our technique integrates the magnitude difference image into the CS reconstruction to promote subtraction sparsity. Fully sampled Cartesian 3D CE-MRA datasets from 6 volunteers were retrospectively under-sampled and three reconstruction strategies were evaluated: k-space subtraction CS, independent CS, and magnitude subtraction CS. The techniques were compared in image quality (vessel delineation, image artifacts, and noise) and image reconstruction error. Our CS technique was further tested on seven volunteers using a prospectively under-sampled CE-MRA sequence. Compared with k-space subtraction and independent CS, our magnitude subtraction CS provides significantly better vessel delineation and less noise at 4× acceleration, and significantly less reconstruction error at 4× and 8× (P MRA with higher spatial and temporal resolution than current clinical TWIST protocol while maintaining comparable image quality (2.8 ± 0.5 vs. 3.0 ± 0.4, P = NS). Our technique is promising for dynamic CE-MRA. Copyright © 2013 Wiley Periodicals, Inc.

  15. High spatial resolution three-dimensional mapping of vegetation spectral dynamics using computer vision and hobbyist unmanned aerial vehicles

    Science.gov (United States)

    Dandois, J. P.; Ellis, E. C.

    2013-12-01

    High spatial resolution three-dimensional (3D) measurements of vegetation by remote sensing are advancing ecological research and environmental management. However, substantial economic and logistical costs limit this application, especially for observing phenological dynamics in ecosystem structure and spectral traits. Here we demonstrate a new aerial remote sensing system enabling routine and inexpensive aerial 3D measurements of canopy structure and spectral attributes, with properties similar to those of LIDAR, but with RGB (red-green-blue) spectral attributes for each point, enabling high frequency observations within a single growing season. This 'Ecosynth' methodology applies photogrammetric ''Structure from Motion'' computer vision algorithms to large sets of highly overlapping low altitude (greenness were highly correlated (R2 = 0.88) with MODIS NDVI time series for the same area and vertical differences in canopy color revealed the early green up of the dominant canopy species, Liriodendron tulipifera, strong evidence that Ecosynth time series measurements capture vegetation structural and spectral dynamics at the spatial scale of individual trees. Observing canopy phenology in 3D at high temporal resolutions represents a breakthrough in forest ecology. Inexpensive user-deployed technologies for multispectral 3D scanning of vegetation at landscape scales (< 1 km2) heralds a new era of participatory remote sensing by field ecologists, community foresters and the interested public.

  16. Structural Flexibility of the Nucleosome Core Particle at Atomic Resolution studied by Molecular Dynamics Simulation.

    Energy Technology Data Exchange (ETDEWEB)

    Roccatano, Danilo; Barthel, Andre; Zacharias, Martin W.

    2007-01-24

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Comparative explicit solvent molecular dynamics (MD) simulations have been performed on a complete nucleosome core particle with and without N-terminal histone tails for more than 20 ns. Main purpose of the simulations was to study the dynamics of mobile elements such as histone N-terminal tails and how packing and DNA-bending influences the fine structure and dynamics of DNA. Except for the tails, histone and DNA molecules stayed on average close to the crystallographic start structure supporting the quality of the current force field approach. Despite the packing strain, no increase of transitions to noncanonical nucleic acid backbone conformations compared to regular B-DNA was observed. The pattern of kinks and bends along the DNA remained close to the experiment overall. In addition to the local dynamics, the simulations allowed the analysis of the superhelical mobility indicating a limited relative mobility of DNA segments separated by one superhelical turn (mean relative displacement of approximately 60.2 nm, mainly along the superhelical axis). An even higher rigidity was found for relative motions (distance fluctuations) of segments separated by half a superhelical turn (approximately 60.1 nm). The N-terminal tails underwent dramatic conformational rearrangements on the nanosecond time scale toward partially and transiently wrapped states around the DNA. Many of the histone tail changes corresponded to coupled association and folding events from fully solvent-exposed states toward complexes with the major and minor grooves of DNA. The simulations indicate that the rapid conformational changes of the tails can modulate the DNA accessibility within a few nanoseconds

  17. Dynamics of Transformation from Platinum Icosahedral Nanoparticles to Larger FCC Crystal at Millisecond Time Resolution

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Wenpei [Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Materials Science and Engineering and Fredrick Seitz Materials Research Lab.; Wu, Jianbo [Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Materials Science and Engineering, Fredrick Seitz Materials Research Lab. and Dept. of Chemical and Biomolecular Engineering; Shanghai Jiao Tong Univ. (China). School of Materials Science and Engineering; Yoon, Aram [Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Materials Science and Engineering and Fredrick Seitz Materials Research Lab.; Lu, Ping [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Qi, Liang [Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Materials Science and Engineering; Wen, Jianguo [Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials and Electron Microscopy Center; Miller, Dean J. [Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials and Electron Microscopy Center; Mabon, James C. [Univ. of Illinois at Urbana-Champaign, IL (United States). Fredrick Seitz Materials Research Lab.; Wilson, William L. [Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Materials Science and Engineering and Fredrick Seitz Materials Research Lab.; Yang, Hong [Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Chemical and Biomolecular Engineering; Zuo, Jian-Min [Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Materials Science and Engineering and Fredrick Seitz Materials Research Lab.

    2017-12-08

    Atomic motion at grain boundaries is essential to microstructure development, growth and stability of catalysts and other nanostructured materials. However, boundary atomic motion is often too fast to observe in a conventional transmission electron microscope (TEM) and too slow for ultrafast electron microscopy. We report on the entire transformation process of strained Pt icosahedral nanoparticles (ICNPs) into larger FCC crystals, captured at 2.5 ms time resolution using a fast electron camera. Results show slow diffusive dislocation motion at nm/s inside ICNPs and fast surface transformation at μm/s. By characterizing nanoparticle strain, we show that the fast transformation is driven by inhomogeneous surface stress. And interaction with pre-existing defects led to the slowdown of the transformation front inside the nanoparticles. Particle coalescence, assisted by oxygen-induced surface migration at T ≥ 300°C, also played a critical role. Thus by studying transformation in the Pt ICNPs at high time and spatial resolution, we obtain critical insights into the transformation mechanisms in strained Pt nanoparticles.

  18. A multicrystal diffraction data-collection approach for studying structural dynamics with millisecond temporal resolution

    Directory of Open Access Journals (Sweden)

    Robin Schubert

    2016-11-01

    Full Text Available Many biochemical processes take place on timescales ranging from femtoseconds to seconds. Accordingly, any time-resolved experiment must be matched to the speed of the structural changes of interest. Therefore, the timescale of interest defines the requirements of the X-ray source, instrumentation and data-collection strategy. In this study, a minimalistic approach for in situ crystallization is presented that requires only a few microlitres of sample solution containing a few hundred crystals. It is demonstrated that complete diffraction data sets, merged from multiple crystals, can be recorded within only a few minutes of beamtime and allow high-resolution structural information of high quality to be obtained with a temporal resolution of 40 ms. Global and site-specific radiation damage can be avoided by limiting the maximal dose per crystal to 400 kGy. Moreover, analysis of the data collected at higher doses allows the time-resolved observation of site-specific radiation damage. Therefore, our approach is well suited to observe structural changes and possibly enzymatic reactions in the low-millisecond regime.

  19. Understanding High-Resolution Spatiotemporal Dynamics of Groundwater Recharge Using Process Based Hydrologic Modeling

    Science.gov (United States)

    Kang, G.; Qiu, H.; Li, S. G.; Lusch, D.; Phanikumar, M. S.

    2016-12-01

    Quantifying the natural rates of groundwater recharge and identifying the location and timing of major recharge events are essential for maintaining sustainable water yields and for understanding contaminant transport mechanisms in groundwater systems. Using Ottawa County, Michigan as a case study in sustainable water resources management, this research is part of a larger project that examines the issues of declining water tables and increasing chloride concentrations within the county. A process-based hydrologic model (PAWS) is used to mechanistically evaluate the integrated hydrologic response of both the surface and subsurface systems to further compute daily fluxes due to evapotranspiration, surface runoff, recharge and groundwater-stream interactions. Both rain gauge (NCDC) and NEXRAD precipitation data are used as input for the model. The model is built based on three major watersheds at 300m spatial resolution and daily temporal resolution, covering all of Ottawa County and is calibrated using streamflow data from USGS gauging stations. In addition, synoptic and time-series baseflow data collected using Acoustic Doppler Current Profilers and electromagnetic flow meters during the summer of 2015 are used to test the ability of the model to simulate baseflows and to quantify the uncertainty. The MODIS evapotranspiration product is used to evaluate model performance in simulating ET. The primary objectives of this study are to (1) understand the periods of high and low groundwater recharge in the county between the years 2009 and 2015; and (2) analyze the impacts of different types of land use, soil, elevation, and slope on groundwater recharge.

  20. Dynamic high-resolution ultrasound in vivo imaging of hyaluronic acid filler injection.

    Science.gov (United States)

    Kohn, Jocelyne C; Goh, Alice S; Lin, Joseph L; Goldberg, Robert A

    2013-11-01

    High-resolution ultrasound (HRU) imaging is a useful tool to study hyaluronic acid (HA) filler injected in the face. To observe real-time injection of HA using HRU and describe behavior of the gel injection in various anatomic layers and the effect of massage. Deep (preperiosteal), intermediate (subdermal), and superficial (dermal) injections of HA were performed in the supraclavicular area under ultrasonography visualization on a healthy volunteer. Videos were obtained during injection and static images at several time points, including during injection, immediately after injection, 5 minutes after massage of the treated area, and at 2 weeks after injection. During injection, dermally injected HA stayed within the dermis, increasing its echogenicity; subdermally injected HA formed multiple anechoic pearls; and preperiosteal HA produced a single anechoic bubble with diffuse margins. No vertical transection of the planes was observed during injection or after massage. Two-week postinjection imaging showed persistence of the varying HA morphology in each plane. High-resolution ultrasound allows in vivo study of HA injection behavior. HA adopts different morphology within the tissue depending on the density and compliance of the tissues in the plane of injection. © 2013 by the American Society for Dermatologic Surgery, Inc. Published by Wiley Periodicals, Inc.

  1. Profiling Histone Modifications in Synchronized Floral Tissues for Quantitative Resolution of Chromatin and Transcriptome Dynamics.

    Science.gov (United States)

    Engelhorn, Julia; Wellmer, Frank; Carles, Cristel C

    2018-01-01

    Covalent histone modifications and their effects on chromatin state and accessibility play a key role in the regulation of gene expression in eukaryotes. To gain insights into their functions during plant growth and development, the distribution of histone modifications can be analyzed at a genome-wide scale through chromatin immunoprecipitation assays followed by sequencing of the isolated genomic DNA. Here, we present a protocol for systematic analysis of the distribution and dynamic changes of selected histone modifications, during flower development in the model plant Arabidopsis thaliana. This protocol utilizes a previously established floral induction system to synchronize flower development, which allows the collection of sufficient plant material for analysis by genomic technologies. In this chapter, we describe how to use this system to study, from the same set of samples, chromatin and transcriptome dynamics during early stages of flower formation.

  2. High Resolution Angle Resolved Photoemission Studies on Quasi-Particle Dynamics in Graphite

    Energy Technology Data Exchange (ETDEWEB)

    Leem, C.S.

    2010-06-02

    We obtained the spectral function of the graphite H point using high resolution angle resolved photoelectron spectroscopy (ARPES). The extracted width of the spectral function (inverse of the photo-hole lifetime) near the H point is approximately proportional to the energy as expected from the linearly increasing density of states (DOS) near the Fermi energy. This is well accounted by our electron-phonon coupling theory considering the peculiar electronic DOS near the Fermi level. And we also investigated the temperature dependence of the peak widths both experimentally and theoretically. The upper bound for the electron-phonon coupling parameter is 0.23, nearly the same value as previously reported at the K point. Our analysis of temperature dependent ARPES data at K shows that the energy of phonon mode of graphite has much higher energy scale than 125K which is dominant in electron-phonon coupling.

  3. Observations of movement dynamics of flying insects using high resolution lidar

    DEFF Research Database (Denmark)

    Kirkeby, Carsten Thure; Wellenreuther, Maren; Brydegaard, Mikkel

    2016-01-01

    Insects are fundamental to ecosystem functioning and biodiversity, yet the study of insect movement, dispersal and activity patterns remains a challenge. Here we present results from a novel high resolution laser-radar (lidar) system for quantifying flying insect abundance recorded during one...... summer night in Sweden. We compare lidar recordings with data from a light trap deployed alongside the lidar. A total of 22808 insect were recorded, and the relative temporal quantities measured matched the quantities recorded with the light trap within a radius of 5 m. Lidar records showed that small...... insects (wing size insects (wing size >2.5 mm2 in cross-section) were most abundant near the lidar beam before 22:00 and then moved towards the light trap between 22:00 and 23:30. We...

  4. A new look at stress: abscisic acid patterns and dynamics at high-resolution.

    Science.gov (United States)

    Jones, Alexander M

    2016-04-01

    Abscisic acid (ABA) is a key phytohormone promoting abiotic stress tolerance as well as developmental processes such as seed dormancy. A spatiotemporal map of ABA concentrations would greatly advance our understanding of the cell type and timing of ABA action. Organ and tissue-level ABA measurements, as well as indirect in vivo measurements such as cell-specific transcriptional analysis of ABA metabolic enzymes and ABA-responsive promoters, have all contributed to current views of the localization and timing of ABA accumulations. Recently developed Förster resonance energy transfer (FRET) biosensors for ABA that sense ABA levels directly promise to add unprecedented resolution to in vivo ABA spatiotemporal mapping and expand our knowledge of the mechanisms controlling ABA levels in space and time. © 2015 Carnegie Institution for Science New Phytologist © 2015 New Phytologist Trust.

  5. Which temporal resolution to consider when investigating the impact of climatic data on population dynamics? The case of the lesser horseshoe bat (Rhinolophus hipposideros).

    Science.gov (United States)

    Jan, Pierre-Loup; Farcy, Olivier; Boireau, Josselin; Le Texier, Erwan; Baudoin, Alice; Le Gouar, Pascaline; Puechmaille, Sébastien J; Petit, Eric J

    2017-08-01

    Climatic variables are often considered when studying environmental impacts on population dynamics of terrestrial species. However, the temporal resolution considered varies depending on studies, even among studies of the same taxa. Most studies interested in climatic impacts on populations tend to average climatic data across timeframes covering life cycle periods of the organism in question or longer, even though most climatic databases provide at least a monthly resolution. We explored the impact of climatic variables on lesser horseshoe bat (Rhinolophus hipposideros) demography based on count data collected at 94 maternity colonies from 2000 to 2014 in Britanny, France. Meteorological data were considered using different time resolutions (month, life cycle period and year) to investigate their adequacy. Model averaging was used to detect significant predictors for each temporal resolution. Our results show that the finest temporal resolution, e.g. month, was more informative than coarser ones. Precipitation predictors were particularly decisive, with a negative impact on colony sizes when rainfall occurred in October, and a positive impact for June precipitations. Fecundity was influenced by April weather. This highlights the strong impact of climatic conditions during crucial but short time periods on the population dynamics of bats. We demonstrate the importance of choosing an appropriate time resolution and suggest that analogous studies should consider fine-scale temporal resolution (e.g. month) to better grasp the relationship between population dynamics and climatic conditions.

  6. Analog Filtering of Large Solvent Signals for Improved Dynamic Range in High-Resolution NMR

    Science.gov (United States)

    Redfield, A. G.; Kunz, S. D.

    1998-01-01

    The large solvent signal from samples in H2O solvent still challenges the dynamic range capability of any spectrometer. The solvent signal can be largely removed with a pair of simple resistor-capacitor (RC) high-pass filters when the solvent frequency is set at center band (zero frequency) using quadrature detection, withRC∼ 0.5 ms. However, an ∼0.5-ms transient remains at initial time, which we reduce fourfold for a short time only, just before the A/D converter, by means of a variable-gain amplifier, and later restore with software. This modification can result in a nearly fourfold increase in dynamic range. When we converted to a frequency-shifted mode (A. G. Redfield and S. D. Kunz, 1994,J. Magn. Reson. A108, 234-237) we replaced theRChigh-pass filter with a quadrature feedback notch filter tuned to the solvent frequency (5.06 kHz). This filter is an example of a class of two-input/two-output filters which maintain the spectral integrity (image-free character) of quadrature signals. Digital filters of the same type are also considered briefly. We discuss the implications of these ideas for spectrometer input design, including schemes for elimination of radiation damping, and effects of probe bandwidth on extreme oversampling.

  7. Re-solution of xenon clusters in plutonium dioxide under the collision cascade impact: A molecular dynamics simulation

    Science.gov (United States)

    Seitov, D. D.; Nekrasov, K. A.; Kupryazhkin, A. Ya.; Gupta, S. K.; Akilbekov, A. T.

    2017-09-01

    The interaction of xenon clusters with the collision cascades in the PuO2 crystals is investigated using the molecular dynamics simulation and the approximation of the pair interaction potentials. The potentials of interaction of Xe atoms with the surrounding particles in the crystal lattice are suggested, that are valid in the range of high collision energies. The cascades created by the recoil 235U ions formed as the plutonium α-decay product are considered, and the influence of such cascades on the structure of the xenon clusters is analyzed. It is shown, that the cascade-cluster interaction leads to release of the xenon atoms from the clusters and their subsequent re-solution in the crystal bulk.

  8. Dynamic kinetic resolution of amino acid amide catalyzed by D-aminopeptidase and alpha-amino-epsilon-caprolactam racemase.

    Science.gov (United States)

    Asano, Yasuhisa; Yamaguchi, Shigenori

    2005-06-01

    Amino acid amide racemizing activity was discovered in alpha-amino-epsilon-caprolactam (ACL) racemase (EC 5. 1. 1. 15) from Achromobacter obae. The enzymatic synthesis of d-alanine from l-alanine amide has been demonstrated by use of d-aminopeptidase (DAP; EC 3. 4. 11. 19) from Ochrobactrum anthropi C1-38 and ACL racemase. The conversion of 45 mM l-alanine amide was carried out at 30 degrees C for 7 h; l-alanine amide was completely converted to d-alanine, and no l-alanine was detected. The result of successive enzymatic reaction shows that the combination of ACL racemase and DAP can be applied for dynamic kinetic resolution of dl-amino acid amides to yield d-amino acids.

  9. DYNAMIC SOFTWARE TESTING MODELS WITH PROBABILISTIC PARAMETERS FOR FAULT DETECTION AND ERLANG DISTRIBUTION FOR FAULT RESOLUTION DURATION

    Directory of Open Access Journals (Sweden)

    A. D. Khomonenko

    2016-07-01

    Full Text Available Subject of Research.Software reliability and test planning models are studied taking into account the probabilistic nature of error detection and discovering. Modeling of software testing enables to plan the resources and final quality at early stages of project execution. Methods. Two dynamic models of processes (strategies are suggested for software testing, using error detection probability for each software module. The Erlang distribution is used for arbitrary distribution approximation of fault resolution duration. The exponential distribution is used for approximation of fault resolution discovering. For each strategy, modified labeled graphs are built, along with differential equation systems and their numerical solutions. The latter makes it possible to compute probabilistic characteristics of the test processes and states: probability states, distribution functions for fault detection and elimination, mathematical expectations of random variables, amount of detected or fixed errors. Evaluation of Results. Probabilistic characteristics for software development projects were calculated using suggested models. The strategies have been compared by their quality indexes. Required debugging time to achieve the specified quality goals was calculated. The calculation results are used for time and resources planning for new projects. Practical Relevance. The proposed models give the possibility to use the reliability estimates for each individual module. The Erlang approximation removes restrictions on the use of arbitrary time distribution for fault resolution duration. It improves the accuracy of software test process modeling and helps to take into account the viability (power of the tests. With the use of these models we can search for ways to improve software reliability by generating tests which detect errors with the highest probability.

  10. Variability and Dynamics of the Yucatan Upwelling: High-Resolution Simulations

    Science.gov (United States)

    Jouanno, J.; Pallàs-Sanz, E.; Sheinbaum, J.

    2018-02-01

    The Yucatan shelf in the southern Gulf of Mexico is under the influence of an upwelling that uplifts cool and nutrient rich waters over the continental shelf. The analysis of a set of high-resolution (Δx = Δy ≈ 2.8 km) simulations of the Gulf of Mexico shows two dominant modes of variability of the Yucatan upwelling system: (1) a low-frequency mode related to variations in position and intensity of the Loop Current along the shelf, with upwelling intensified when the Loop Current is strong and approaches to the Yucatan shelf break and (2) a high-frequency mode with peak frequency in the 6-10 days band related to wind-forced coastal waves that force vertical velocities along the eastern Yucatan shelf break. To first order, the strength and position of the Loop Current are found to control the intensity of the upwelling, but we show that high-frequency winds also contribute (˜17%) to a net input of cool waters (<22.5°C) on the Yucatan shelf. Finally, although more observational studies are needed to corroborate the topographic character of the Yucatan upwelling system, this study reveals the key role played by a notch along the Yucatan shelf break: a sensitivity simulation without the notch shows a 55% reduction of the upwelling.

  11. High Resolution Monitoring of Algal Growth Dynamics in a Hypereutrophic River in the Central Valley, California

    Science.gov (United States)

    Henson, S. S.; Dahlgren, R.; van Nieuwenhuyse, E.; O'Geen, A. T.; Gallo, E. L.; Ahearn, D. S.

    2005-05-01

    The lower San Joaquin River in California's Central Valley experiences periods of hypoxia during the late summer and fall that is detrimental to aquatic organisms and migration of fall-run chinook salmon and steelhead trout. Hypoxia is attributable, in part, to excess nutrients from urban waste water and agricultural runoff, which contribute to growth of high concentrations of phytoplankton. This study examined spatial and temporal growth patterns that control algal loading using continuous fluorescence measurements at three sites along a 50 km section of the lower San Joaquin River between April and October. A strong diel fluorescence signal was observed and associated grab samples verified that fluorescence was an accurate measure of chlorophyll. Peak chlorophyll concentrations occurred between 18:00 and 20:00 and minimum concentrations between 10:00 and 12:00. Maximum concentrations were nearly two times greater than minimum concentrations although this ratio varied temporally and spatially. Although the mechanism for the diel chlorophyll signal is not very well understood several parameters including temperature, irradiance, turbidity, residence time, stream depth, and zooplankton grazing were considered within the scope of this study. This study highlights the importance of considering high resolution sampling on algal loading rates within heavily impacted riverine systems.

  12. High-resolution ocean pH dynamics in four subtropical Atlantic benthic habitats

    Science.gov (United States)

    Hernández, C. A.; Clemente, S.; Sangil, C.; Hernández, J. C.

    2015-12-01

    Oscillations of ocean pH are largely unknown in coastal environments and ocean acidification studies often do not account for natural variability yet most of what is known about marine species and populations is found out via studies conducted in near shore environments. Most experiments designed to make predictions about future climate change scenarios are carried out in coastal environments with no research that takes into account the natural pH variability. In order to fill this knowledge gap and to provide reliable measures of pH oscillation, seawater pH was measured over time using moored pH sensors in four contrasting phytocenoses typical of the north Atlantic subtropical region. Each phytocenosis was characterized by its predominant engineer species: (1) Cystoseira abies-marina, (2) a mix of gelidiales and geniculate corallines, (3) Lobophora variegata, and (4) encrusting corallines. The autonomous pH measuring systems consisted of a pH sensor; a data logger and a battery encased in a waterproof container and allowed the acquisition of high-resolution continuous pH data at each of the study sites. The pH variation observed ranged by between 0.09 and 0.24 pHNBS units. A clear daily variation in seawater pH was detected at all the studied sites (0.04-0.12 pHNBS units). Significant differences in daily pH oscillations were also observed between phytocenoses, which shows that macroalgal communities influence the seawater pH in benthic habitats. Natural oscillations in pH must be taken into account in future ocean acidification studies to put findings in perspective and for any ecological recommendations to be realistic.

  13. Toolbox for Urban Mobility Simulation: High Resolution Population Dynamics for Global Cities

    Science.gov (United States)

    Bhaduri, B. L.; Lu, W.; Liu, C.; Thakur, G.; Karthik, R.

    2015-12-01

    In this rapidly urbanizing world, unprecedented rate of population growth is not only mirrored by increasing demand for energy, food, water, and other natural resources, but has detrimental impacts on environmental and human security. Transportation simulations are frequently used for mobility assessment in urban planning, traffic operation, and emergency management. Previous research, involving purely analytical techniques to simulations capturing behavior, has investigated questions and scenarios regarding the relationships among energy, emissions, air quality, and transportation. Primary limitations of past attempts have been availability of input data, useful "energy and behavior focused" models, validation data, and adequate computational capability that allows adequate understanding of the interdependencies of our transportation system. With increasing availability and quality of traditional and crowdsourced data, we have utilized the OpenStreetMap roads network, and has integrated high resolution population data with traffic simulation to create a Toolbox for Urban Mobility Simulations (TUMS) at global scale. TUMS consists of three major components: data processing, traffic simulation models, and Internet-based visualizations. It integrates OpenStreetMap, LandScanTM population, and other open data (Census Transportation Planning Products, National household Travel Survey, etc.) to generate both normal traffic operation and emergency evacuation scenarios. TUMS integrates TRANSIMS and MITSIM as traffic simulation engines, which are open-source and widely-accepted for scalable traffic simulations. Consistent data and simulation platform allows quick adaption to various geographic areas that has been demonstrated for multiple cities across the world. We are combining the strengths of geospatial data sciences, high performance simulations, transportation planning, and emissions, vehicle and energy technology development to design and develop a simulation

  14. Numerical modeling of permafrost dynamics in Alaska using a high spatial resolution dataset

    Directory of Open Access Journals (Sweden)

    E. E. Jafarov

    2012-06-01

    Full Text Available Climate projections for the 21st century indicate that there could be a pronounced warming and permafrost degradation in the Arctic and sub-Arctic regions. Climate warming is likely to cause permafrost thawing with subsequent effects on surface albedo, hydrology, soil organic matter storage and greenhouse gas emissions.

    To assess possible changes in the permafrost thermal state and active layer thickness, we implemented the GIPL2-MPI transient numerical model for the entire Alaska permafrost domain. The model input parameters are spatial datasets of mean monthly air temperature and precipitation, prescribed thermal properties of the multilayered soil column, and water content that are specific for each soil class and geographical location. As a climate forcing, we used the composite of five IPCC Global Circulation Models that has been downscaled to 2 by 2 km spatial resolution by Scenarios Network for Alaska Planning (SNAP group.

    In this paper, we present the modeling results based on input of a five-model composite with A1B carbon emission scenario. The model has been calibrated according to the annual borehole temperature measurements for the State of Alaska. We also performed more detailed calibration for fifteen shallow borehole stations where high quality data are available on daily basis. To validate the model performance, we compared simulated active layer thicknesses with observed data from Circumpolar Active Layer Monitoring (CALM stations. The calibrated model was used to address possible ground temperature changes for the 21st century. The model simulation results show widespread permafrost degradation in Alaska could begin between 2040–2099 within the vast area southward from the Brooks Range, except for the high altitude regions of the Alaska Range and Wrangell Mountains.

  15. Catalytic Oligopeptide Synthesis.

    Science.gov (United States)

    Liu, Zijian; Noda, Hidetoshi; Shibasaki, Masakatsu; Kumagai, Naoya

    2018-02-02

    Waste-free catalytic assembly of α-amino acids is fueled by a multiboron catalyst that features a characteristic B 3 NO 2 heterocycle, providing a versatile catalytic protocol wherein functionalized natural α-amino acid units are accommodated and commonly used protecting groups are tolerated. The facile dehydrative conditions eliminate the use of engineered peptide coupling reagents, exemplifying a greener catalytic alternative for peptide coupling. The catalysis is sufficiently robust to enable pentapeptide synthesis, constructing all four amide bond linkages in a catalytic fashion.

  16. High-resolution vegetation dynamics reconstitution in the Zaire/Congo watershed since MIS 6

    Science.gov (United States)

    Dalibard, Mathieu; Popescu, Speranta-Maria; Maley, Jean; Pittet, Bernard; Marsset, Tania; Baudin, François; Dennielou, Bernard; Sionneau, Thomas; Escarguel, Gilles; Droz, Laurence

    2010-05-01

    The present-day latitudinal migrations of the Intertropical Convergence Zone (ITCZ) are controlled by ocean/atmosphere dynamics impact seasonality of monsoon influence on the intertropical eastern Atlantic and western Africa. The geographical position of the Zaire/Congo drainage basin spanning the Northern and Southern hemispheres makes it a key area to study variation of the climatic parameters (temperature and monsoon activity) through time. To identify the ITCZ variability during the last 180 ka, a multiproxy analysis (pollen grains, elemental ratio derived from XRF analysis, organic matter content, clay mineralogy) was performed on the core KZAI-02, drilled offshore Angola at 3418 m water depth. Pollen record indicates a very high plant diversity (327 taxa representative of 106 families). They have been grouped as follow with respect to their ecological requirements: (1) mangrove, (2) rain forest, (3) warm-temperate forest, (4) pioneer forest, (5) afromontane forest, (6) savannah, (7) marshes. The relative fluctuation of these ecological groups during the last 180 ka allows us to reconstruct the dynamics of vegetation and its response to global climate forcing. Generally the glacial periods are characterized by the development of the afromontane forest (mainly Podocarpus) on reliefs while in lower altitudes the savannah (Fabaceae Papilionoidae, Poaceae, Zygophyllum, etc.) spreads in response to the relative precipitation decrease. During interglacials our records indicate a progressive development of forest environments, the pioneer forest (Alchornea, Bridelia, Cnestis, etc.) being progressively replaced by the tropical rain forest (Acanthaceae, Fabaceae Caesalpinoideae, Sapotaceae, etc.). This evolution indicates an increase in temperature and humidity. At the stadial/interglacial transitions the development of the mangrove (Rhizophoraceae, Avicenia, Sonneratia, etc.) seems to respond principally to sea level rise. The maximum extension of Cyperaceae marshes

  17. Calving dynamics at Helheim Glacier from a high-resolution observational network.

    Science.gov (United States)

    Selmes, Nick; Aspey, Robin; Baugé, Tim; Bevan, Suzanne; Edwards, Stuart; Everett, Alistair; James, Timothy; Loskot, Pavel; Luckman, Adrian; Martin, Ian; Murray, Tavi; O'Farrell, Tim; Rutt, Ian

    2014-05-01

    Calving glaciers play a crucial role in the mass balance of the Greenland Ice Sheet; acceleration of these glaciers results in increased mass loss from the ice sheet interior and a corresponding rise in sea level. Understanding the controls on calving is crucial for predicting the dynamic response of tidewater glaciers to environmental change, but understanding of calving is hindered by the difficulty of obtaining appropriate field measurements, and by the complexity of the system being observed. We designed and deployed a wireless network of GPS nodes which transmit to off-glacier base stations every few seconds, allowing observations right up to node loss through calving. We ran a network of 20 sensors over the period July - September 2013 on the highly crevassed surface of Helheim Glacier, one of the largest and fastest flowing of the Greenland outlets. Topographic change, additional velocities, and calving flux were provided by two sets of stereo time-lapse cameras, TanDEM-X satellite imagery, repeat airborne lidar, and airborne and spaceborne optical remotely-sensed imagery. At the start of our field season we observed the expression on the fjord surface of a point-source subglacial meltwater plume. We monitored the evolution of the plume and its effect on the exposed calving face and ice mélange from time-lapse cameras, optical remotely-sensed imagery and lidar data. We compare these observations to our record of frontal positions to study the plume's role in controlling the spatial extent of iceberg calving. Our 53 day study period contained several large calving events which resulted in frontal retreat of ~1.5 km. We present the glacier's dynamic and topographic response to these calving events through this very large and rich dataset. Typically the glacier ice flows down slope and speeds up as ice progresses towards the calving front, with notable acceleration after each calving event. Intriguingly we see periods where sensors behave in unexpected ways

  18. Dynamic Changes of Typical Blowouts Based on High-Resolution Data: A Case Study in Hulunbuir Sandy Land, China

    Directory of Open Access Journals (Sweden)

    Yi Yang

    2017-01-01

    Full Text Available Blowouts are an important ground indication of wind-sand activity in the Hulunbuir grassland. They include two basic geomorphologic units, erosion depression and sand deposition, and three typical morphological types: saucer type, trough type, and compound type. In this study, the dynamic changes of typical blowouts within the past decade were analyzed via multiperiod high-resolution remote sensing images. RTK was used to repeatedly measure the blowouts to obtain their high-precision 3D terrain data in 2010, 2011, and 2012. Short-term dynamic changes in 3D blowout morphology were carefully analyzed to discover the following. (1 From 2002 to 2012, the depressions of typical blowouts exhibited downwind extension and lateral expansion trends, as they continuously grew in size. Regarding the sand deposition zones, those of the saucer blowout grew continuously, while those of the trough and compound blowouts fluctuated between growth and contraction. (2 The erosion depression of saucer blowouts eroded downward and spread horizontally; that of trough blowouts first accumulated then eroded but also spread horizontally. The erosion depression of compound blowouts exhibited horizontal spreading accompanied with bottom accumulation. The sand deposition zones of all three types of blowouts exhibited decreasing length with increasing width and height.

  19. Advancing Access to New Technology for Sustained High Resolution Observations of Plankton: From Bloom Dynamics to Climate Change

    Science.gov (United States)

    Sosik, H. M.; Olson, R. J.

    2012-12-01

    The combination of ocean observatory infrastructure and automated submersible flow cytometry can provide unprecedented capability for sustained high resolution time series of plankton, including taxa that are harmful or early indicators of ecosystem response to environmental change. Over the past decade, we have developed the FlowCytobot series of instruments that exemplify this capability. FlowCytobot and Imaging FlowCytobot use a combination of laser-based scattering and fluorescence measurements and video imaging of individual particles to enumerate and characterize cells ranging from picocyanobacteria to large chaining-forming diatoms. The process of developing these complex instruments was streamlined by access to the Martha's Vineyard Coastal Observatory (MVCO), a cabled facility on the New England Shelf, where real time two-way communications and access to shore power expedited cycles of instrument evaluation and design refinement. Repeated deployments at MVCO, typically 6 months in duration, have produced multi-year high resolution (hourly to daily) time series that are providing new insights into dynamics of community structure such as blooms, seasonality, and possibly even trends linked to regional climate change. The high temporal resolution observations of single cell properties make it possible not only to characterize taxonomic composition and size structure, but also to quantify taxon-specific growth rates. To meet the challenge of broadening access to this enabling technology, we have taken a two-step approach. First, we are partnering with a few scientific collaborators interested in using the instruments in different environments and to address different applications, notably the detection and characterization of harmful algal bloom events. Collaboration at this stage ensured that these first users outside the developers' lab had access to technical know-how required for successful outcomes; it also provided additional feedback that could be

  20. The river routing scheme in Organising Carbon and Hydrology in Dynamic Ecosystems (ORCHIDEE) using high resolution data

    Science.gov (United States)

    Nguyen-Quang, Trung; Polcher, Jan; Ducharne, Agnès; Arsouze, Thomas

    2017-04-01

    This study presents an improved version of river routing scheme in the Organising Carbon and Hydrology in Dynamic Ecosystems (ORCHIDEE) land surface model. The routing scheme in ORCHIDEE is designed to be resolution independent. This is achieved by routing water through sub-grid hydrological transfer units. An approach which also allows to use refined residence times in each transfer unit which also depend on the nature of the water to be routed. In the proposed evolution, the Hydrological data and maps based on SHuttle Elevation Derivatives at multiple Scales (HydroSHEDS) is used to enhance both these aspects. As a seamless near-global hydrological data set, HydroSHEDS is a suitable database for improving the water transfer scheme in ORCHIDEE. The approximately 1 km resolution HydroSHEDS data enables the construction of more adequate transfer units in each LSM grid box. In addition, the slope factor of each transfer unit, which is calculated with new averaging algorithm, improves the time constant of the reservoirs. Moreover, the new routing scheme is designed to function on generalized grids to make it applicable in modern regional and global climate models. We will present an analysis of the optimal transfer unit size which ensures that the results of the routing scheme are independent of the grid at which ORCHIDEE operates. It is found that with transfer units of 10km2 the model results are optimal and numerically stable. For the validation of this enhanced version of the routing scheme, 35-year simulations (1979-2013) were carried out forced by three atmospheric datasets on horizontal resolution of 0.5o and 0.25o. These datasets are: the Watch Forcing ERA-Interim dataset with bias-corrected precipitation using the (1) CRU station based product; (2) GPCCv5 satellite based estimates and (3) the higher resolution version E2OFD. Investigating on monthly and daily timescale at 22 stations of 12 rivers which contribute freshwater to Mediterranean sea shows that the

  1. Investigating Forest Harvest Effects on DOC Concentration and Quality: An In Situ, High Resolution Approach to Quantifying DOC Export Dynamics

    Science.gov (United States)

    Jollymore, A. J.; Johnson, M. S.; Hawthorne, I.

    2013-12-01

    Justification: Forest harvest effects on water quality can signal alterations in hydrologic and ecologic processes incurred as a result of forest harvest activities. Organic matter (OM), specifically dissolved organic carbon (DOC), plays a number of important roles mediating UV-light penetration, redox reactivity and microbial activity within aquatic ecosystems. Quantification of DOC is typically pursued via grab sampling followed by chemical or spectrophotometric analysis, limiting the temporal resolution obtained as well as the accuracy of export calculations. The advent of field-deployable sensors capable of measuring DOC concentration and certain quality characteristics in situ provides the ability to observe dynamics at temporal scales necessary for accurate calculation of DOC flux, as well as the observation of dynamic changes in DOC quality on timescales impossible to observe through grab sampling. Methods: This study utilizes a field deployable UV-Vis spectrophotometer (spectro::lyzer, s::can, Austria) to investigate how forest harvest affects DOC export. The sensor was installed at an existing hydrologic monitoring site at the outlet of a headwater stream draining a small (91 hectare) second growth Douglasfir-dominated catchment near Campbell River on Vancouver Island, British Columbia. Measurement began late in 2009, prior to forest harvest and associated activities such as road building (which commenced in October 2010 and ended in early 2011), and continues to present. During this time - encompassing the pre, during and post-harvest conditions - the absorbance spectrum of stream water from 200 to 750 nm was measured. DOC concentration and spectroscopic indices related to DOC quality (including SUVA, which relates to the concentration of aromatic carbon, and spectral slope) were subsequently calculated for each spectra obtained at 30-minute intervals. Results and conclusions: High frequency measurements of DOC show that overall export of OM increased in

  2. Differentiation of constrictive pericarditis from restrictive cardiomyopathy: the case for high-resolution dynamic tomographic imaging

    Science.gov (United States)

    Weiss, Robert M.; Otoadese, Eramosele A.; Oren, Ron M.

    1995-05-01

    The syndrome of constrictive pericarditis (CP) presents a diagnostic challenge to the clinician. This study was undertaken to determine whether cine computed tomography (CT), a cardiac imaging technique with excellent temporal and spatial resolution, can reliably demonstrate the unique abnormalities of pericardial anatomy and ventricular physiology present in patients with this condition. A second goal of this study was to determine whether the presence of diseased thickened pericardium, by itself, imparts cardiac impairment due to abnormalities of ventricular diastolic function. Methods: Twelve patients with CP suspected clinically, in whom invasive hemodynamic study was consistent with the diagnosis of CP, underwent cine CT. They were subdivided into Group 1 (CP, N equals 5) and Group 2 (No CP, N equals 7) based on histopathologic evaluation of tissue obtained at the time of surgery or autopsy. A third group consisted of asymptomatic patients with incidentally discovered thickened pericardium at the time of cine CT scanning: Group 3 (ThP, N equals 7). Group 4 (Nl, N equals 7) consisted of healthy volunteer subjects. Results: Pericardial thickness measurements with cine CT clearly distinguished Group 1 (mean equals 10 +/- 2 mm) from Group 2 (mean equals 2 +/- 1 mm), with diagnostic accuracy of 100% compared to histopathological findings. In addition, patients in Group 1 had significantly more brisk early diastolic filling of both left and right ventricles than those in Group 2, which clearly distinguished all patients with, from all patients without CP. Patients in Group 3 had pericardial thicknesses similar to those in Group 1 (mean equals 9 +/- 1 mm, p equals NS), but had patterns of diastolic ventricular filling that were nearly identical to Group 4 (Nl). Conclusions: The abnormalities of anatomy and ventricular function present in the syndrome of constrictive pericarditis are clearly and decisively identified by cine CT. This allows a reliable distinction

  3. A regional-scale, high resolution dynamical malaria model that accounts for population density, climate and surface hydrology.

    Science.gov (United States)

    Tompkins, Adrian M; Ermert, Volker

    2013-02-18

    The relative roles of climate variability and population related effects in malaria transmission could be better understood if regional-scale dynamical malaria models could account for these factors. A new dynamical community malaria model is introduced that accounts for the temperature and rainfall influences on the parasite and vector life cycles which are finely resolved in order to correctly represent the delay between the rains and the malaria season. The rainfall drives a simple but physically based representation of the surface hydrology. The model accounts for the population density in the calculation of daily biting rates. Model simulations of entomological inoculation rate and circumsporozoite protein rate compare well to data from field studies from a wide range of locations in West Africa that encompass both seasonal endemic and epidemic fringe areas. A focus on Bobo-Dioulasso shows the ability of the model to represent the differences in transmission rates between rural and peri-urban areas in addition to the seasonality of malaria. Fine spatial resolution regional integrations for Eastern Africa reproduce the malaria atlas project (MAP) spatial distribution of the parasite ratio, and integrations for West and Eastern Africa show that the model grossly reproduces the reduction in parasite ratio as a function of population density observed in a large number of field surveys, although it underestimates malaria prevalence at high densities probably due to the neglect of population migration. A new dynamical community malaria model is publicly available that accounts for climate and population density to simulate malaria transmission on a regional scale. The model structure facilitates future development to incorporate migration, immunity and interventions.

  4. Monitoring vegetation dynamics with medium resolution MODIS-EVI time series at sub-regional scale in southern Africa

    Science.gov (United States)

    Dubovyk, Olena; Landmann, Tobias; Erasmus, Barend F. N.; Tewes, Andreas; Schellberg, Jürgen

    2015-06-01

    Currently there is a lack of knowledge on spatio-temporal patterns of land surface dynamics at medium spatial scale in southern Africa, even though this information is essential for better understanding of ecosystem response to climatic variability and human-induced land transformations. In this study, we analysed vegetation dynamics across a large area in southern Africa using the 14-years (2000-2013) of medium spatial resolution (250 m) MODIS-EVI time-series data. Specifically, we investigated temporal changes in the time series of key phenometrics including overall greenness, peak and timing of annual greenness over the monitoring period and study region. In order to specifically capture spatial and per pixel vegetation changes over time, we calculated trends in these phenometrics using a robust trend analysis method. The results showed that interannual vegetation dynamics followed precipitation patterns with clearly differentiated seasonality. The earliest peak greenness during 2000-2013 occurred at the end of January in the year 2000 and the latest peak greenness was observed at the mid of March in 2012. Specifically spatial patterns of long-term vegetation trends allowed mapping areas of (i) decrease or increase in overall greenness, (ii) decrease or increase of peak greenness, and (iii) shifts in timing of occurrence of peak greenness over the 14-year monitoring period. The observed vegetation decline in the study area was mainly attributed to human-induced factors. The obtained information is useful to guide selection of field sites for detailed vegetation studies and land rehabilitation interventions and serve as an input for a range of land surface models.

  5. New GOES High-Resolution Magnetic Measurements and their Contribution to Understanding Magnetospheric Particle Dynamics

    Science.gov (United States)

    Redmon, R. J.; Loto'aniu, P. T. M.; Boudouridis, A.; Chi, P. J.; Singer, H. J.; Kress, B. T.; Rodriguez, J. V.; Abdelqader, A.; Tilton, M.

    2017-12-01

    studies, we find that the wave amplitude of poloidal oscillations is amplified at low altitudes but attenuated on the ground, confirming the theoretical predictions of wave propagation from the magnetosphere to the ground. We include examples of GOES-16 particle flux and magnetic field observations illustrating complex particle dynamics.

  6. Resolution of Two Sub-Populations of Conformers and Their Individual Dynamics by Time Resolved Ensemble Level FRET Measurements.

    Directory of Open Access Journals (Sweden)

    Gil Rahamim

    Full Text Available Most active biopolymers are dynamic structures; thus, ensembles of such molecules should be characterized by distributions of intra- or intermolecular distances and their fast fluctuations. A method of choice to determine intramolecular distances is based on Förster resonance energy transfer (FRET measurements. Major advances in such measurements were achieved by single molecule FRET measurements. Here, we show that by global analysis of the decay of the emission of both the donor and the acceptor it is also possible to resolve two sub-populations in a mixture of two ensembles of biopolymers by time resolved FRET (trFRET measurements at the ensemble level. We show that two individual intramolecular distance distributions can be determined and characterized in terms of their individual means, full width at half maximum (FWHM, and two corresponding diffusion coefficients which reflect the rates of fast ns fluctuations within each sub-population. An important advantage of the ensemble level trFRET measurements is the ability to use low molecular weight small-sized probes and to determine nanosecond fluctuations of the distance between the probes. The limits of the possible resolution were first tested by simulation and then by preparation of mixtures of two model peptides. The first labeled polypeptide was a relatively rigid Pro7 and the second polypeptide was a flexible molecule consisting of (Gly-Ser7 repeats. The end to end distance distributions and the diffusion coefficients of each peptide were determined. Global analysis of trFRET measurements of a series of mixtures of polypeptides recovered two end-to-end distance distributions and associated intramolecular diffusion coefficients, which were very close to those determined from each of the pure samples. This study is a proof of concept study demonstrating the power of ensemble level trFRET based methods in resolution of subpopulations in ensembles of flexible macromolecules.

  7. High-resolution multitemporal measurement of rockglacier dynamics and periglacial sediment storage in the eastern Alps, Austria

    Science.gov (United States)

    Dusik, Jana-Marie; Haas, Florian; Heckmann, Tobias; Hilger, Ludwig; Neugirg, Fabian; Leopold, Matthias; Becht, Michael

    2013-04-01

    High alpine environments are subject to rapid change due to melting glaciers and permafrost. As a consequence, rockwalls and moraines experience destabilization and increased mobilization of sediment. The work presented here is part of the joint project PROSA (High-resolution measurements of morphodynamics in rapidly changing PROglacial Systems of the Alps) which deals with the calculation and quantification of the sediment budget for an alpine catchment situated in the Kaunertal, Austrian Alps. Rockglaciers are frequently appearing landforms in the Kaunertal and represent large sediment storages. Usually the sediment flux of rockglaciers is rather small, depending on their activity status. All activity forms of rockglaciers (active, inactive and relict) are present in the catchment area. Besides the highly active and well-known Ölgrube rockglacier, this work deals especially with the examination of the Riffeltal rockglacier which is situated on the opposite valley side. The activity status of the Riffeltal rockglacier is assessed and compared to the Ölgrube rockglacier with respect to the local parameters aspect, altitude, existence/absence of glaciers, geology and catchment area. Furthermore sediment volumes of both rockglaciers, their rates of movement and therefore their contribution to the sediment budget of the Kaunertal-catchment area is estimated. The internal structure of the Riffeltal rockglacier was inferred from geophysical measurements (refraction seismics, ground penetrating radar and electrical resistivity tomography). Temperature loggers were placed on and around the rockglacier before the first snowfall to measure the bottom temperature of snowcover (BTS) once per hour during winter, and BTS measurements will be performed with a probe in February, March and April to infer permafrost probability. Rockglacier dynamics are identified with the analysis of multitemporal orthophotos and digital elevation models, derived from high-resolution airborne

  8. Glacial landforms identified in high-resolution bathymetry indicate past Greenland ice sheet dynamics in Melville Bay, northeast Baffin Bay

    Science.gov (United States)

    Slabon, Patricia; Dorschel, Boris; Jokat, Wilfried; Myklebust, Reidun; Hebbeln, Dierk; Gebhardt, Catalina

    2017-04-01

    The maximum glacial extent of the Greenland Ice Sheet (GIS) and its advance and retreat across the continental shelf are crucial to better understand past ice-sheet dynamics and to predict its future development in times of climate change. Analyses of distribution and shape of glacial landforms are, thus, used to interpret information on ice-stream advances and retreats across the shelf. This study focuses on the past dynamics of the northwest GIS across the Greenland continental shelf. The research area is located in the Melville Bay, northeast Baffin Bay. Our interpretations base on analyses of high-resolution swath-bathymetric data acquired in 2010 and 2015 with the research vessels RV Polarstern and RV Maria S. Merian. The bathymetric data provide information along and across the axes of the major cross-shelf troughs of Melville Bay, allowing us to reconstruct the ice-sheet dynamics between the shelf edge and the present-day coast. The results of the analyses show glacial landforms that document former dynamics of the Greenland Ice Sheet (GIS). Moraines at the shelf edge give evidence for the maximum GIS extent. Grounding-zone wedges (GZWs), till lobes and glacial lineations define a pattern of variable ice-stream retreat in the individual cross-shelf troughs. Slow ice-stream retreat occurred in the northern cross-shelf trough compared to more episodic retreats in the central and southern cross-shelf troughs of Melville Bay. Periods of ice sheet grounding-zone stabilizations are indicated by large GZW-complexes on the mid- to inner shelf. Finally, the northwest GIS retreated across the inner continental shelf before 8.41 ka BP as revealed by an age-dated geological sample. Furthermore, on inter-trough banks, evidence has been found for minor ice-stream activity on localized ice domes. The glacial landforms across the northwest Greenland continental shelf, thus, host records of varying and discontinuous ice-sheet retreats since the last glacial maximum.

  9. Studies of Catalytic Model Systems

    DEFF Research Database (Denmark)

    Holse, Christian

    of the Cu/ZnO nanoparticles is highly relevant to industrial methanol synthesis for which the direct interaction of Cu and ZnO nanocrystals synergistically boost the catalytic activity. The dynamical behavior of the nanoparticles under reducing and oxidizing environments were studied by means of ex situ X...... as the nanoparticles are reduced. The Cu/ZnO nanoparticles are tested on a  µ-reactor platform and prove to be active towards methanol synthesis, making it an excellent model system for further investigations into activity depended morphology changes....

  10. The effect of resolution on viscous dissipation measured with 4D flow MRI in patients with Fontan circulation: Evaluation using computational fluid dynamics

    NARCIS (Netherlands)

    M. Cibiş (Merih); K. Jarvis (Kelly); M. Markl (Michael); M. Rose (Michael); C. Rigsby (Cynthia); A.J. Barker (Alex); J.J. Wentzel (Jolanda)

    2015-01-01

    textabstractViscous dissipation inside Fontan circulation, a parameter associated with the exercise intolerance of Fontan patients, can be derived from computational fluid dynamics (CFD) or 4D flow MRI velocities. However, the impact of spatial resolution and measurement noise on the estimation of

  11. Integrating real-time and manual monitored data to predict hillslope soil moisture dynamics with high spatio-temporal resolution using linear and non-linear models

    Science.gov (United States)

    Spatio-temporal variability of soil moisture (') is a challenge that remains to be better understood. A trade-off exists between spatial coverage and temporal resolution when using the manual and real-time ' monitoring methods. This restricted the comprehensive and intensive examination of ' dynamic...

  12. Dynamic inundation mapping of Hurricane Harvey flooding in the Houston metro area using hyper-resolution modeling and quantitative image reanalysis

    Science.gov (United States)

    Noh, S. J.; Lee, J. H.; Lee, S.; Zhang, Y.; Seo, D. J.

    2017-12-01

    Hurricane Harvey was one of the most extreme weather events in Texas history and left significant damages in the Houston and adjoining coastal areas. To understand better the relative impact to urban flooding of extreme amount and spatial extent of rainfall, unique geography, land use and storm surge, high-resolution water modeling is necessary such that natural and man-made components are fully resolved. In this presentation, we reconstruct spatiotemporal evolution of inundation during Hurricane Harvey using hyper-resolution modeling and quantitative image reanalysis. The two-dimensional urban flood model used is based on dynamic wave approximation and 10 m-resolution terrain data, and is forced by the radar-based multisensor quantitative precipitation estimates. The model domain includes Buffalo, Brays, Greens and White Oak Bayous in Houston. The model is simulated using hybrid parallel computing. To evaluate dynamic inundation mapping, we combine various qualitative crowdsourced images and video footages with LiDAR-based terrain data.

  13. The effect of acquisition interval and spatial resolution on dynamic cardiac imaging with a stationary SPECT camera

    International Nuclear Information System (INIS)

    Roberts, J; Maddula, R; Clackdoyle, R; DiBella, E; Fu, Z

    2007-01-01

    The current SPECT scanning paradigm that acquires images by slow rotation of multiple detectors in body-contoured orbits around the patient is not suited to the rapid collection of tomographically complete data. During rapid image acquisition, mechanical and patient safety constraints limit the detector orbit to circular paths at increased distances from the patient, resulting in decreased spatial resolution. We consider a novel dynamic rotating slant-hole (DyRoSH) SPECT camera that can collect full tomographic data every 2 s, employing three stationary detectors mounted with slant-hole collimators that rotate at 30 rpm. Because the detectors are stationary, they can be placed much closer to the patient than is possible with conventional SPECT systems. We propose that the decoupling of the detector position from the mechanics of rapid image acquisition offers an additional degree of freedom which can be used to improve accuracy in measured kinetic parameter estimates. With simulations and list-mode reconstructions, we consider the effects of different acquisition intervals on dynamic cardiac imaging, comparing a conventional three detector SPECT system with the proposed DyRoSH SPECT system. Kinetic parameters of a two-compartment model of myocardial perfusion for technetium-99m-teboroxime were estimated. When compared to a conventional SPECT scanner for the same acquisition periods, the proposed DyRoSH system shows equivalent or reduced bias or standard deviation values for the kinetic parameter estimates. The DyRoSH camera with a 2 s acquisition period does not show any improvement compared to a DyRoSH camera with a 10 s acquisition period

  14. The effect of acquisition interval and spatial resolution on dynamic cardiac imaging with a stationary SPECT camera

    Science.gov (United States)

    Roberts, J.; Maddula, R.; Clackdoyle, R.; Di Bella, E.; Fu, Z.

    2007-08-01

    The current SPECT scanning paradigm that acquires images by slow rotation of multiple detectors in body-contoured orbits around the patient is not suited to the rapid collection of tomographically complete data. During rapid image acquisition, mechanical and patient safety constraints limit the detector orbit to circular paths at increased distances from the patient, resulting in decreased spatial resolution. We consider a novel dynamic rotating slant-hole (DyRoSH) SPECT camera that can collect full tomographic data every 2 s, employing three stationary detectors mounted with slant-hole collimators that rotate at 30 rpm. Because the detectors are stationary, they can be placed much closer to the patient than is possible with conventional SPECT systems. We propose that the decoupling of the detector position from the mechanics of rapid image acquisition offers an additional degree of freedom which can be used to improve accuracy in measured kinetic parameter estimates. With simulations and list-mode reconstructions, we consider the effects of different acquisition intervals on dynamic cardiac imaging, comparing a conventional three detector SPECT system with the proposed DyRoSH SPECT system. Kinetic parameters of a two-compartment model of myocardial perfusion for technetium-99m-teboroxime were estimated. When compared to a conventional SPECT scanner for the same acquisition periods, the proposed DyRoSH system shows equivalent or reduced bias or standard deviation values for the kinetic parameter estimates. The DyRoSH camera with a 2 s acquisition period does not show any improvement compared to a DyRoSH camera with a 10 s acquisition period.

  15. Hyaluronic acid gel injection for upper eyelid retraction in thyroid eye disease: functional and dynamic high-resolution ultrasound evaluation.

    Science.gov (United States)

    Kohn, Jocelyne C; Rootman, Daniel B; Liu, Wenjing; Goh, Alice S; Hwang, Catherine J; Goldberg, Robert A

    2014-01-01

    The goal of this study is to determine the functional and dynamic effects of hyaluronic acid (HA) gel injection into the levator plane for improving upper eyelid retraction in patients with thyroid eye disease (TED). This is a prospective, non-randomized study of consecutive patients with symptomatic unilateral upper eyelid retraction in the setting of active and inactive TED. Study participants underwent HA gel injection subconjunctivally into the levator plane and were examined before injection, 1 to 3 months after injection, and at the clinician's discretion thereafter. At each of the time points, high-resolution ultrasound imaging and clinical photographs were taken, and the marginal reflex distance 1 (MRD1) was measured. Eight patients (4 in the active stage of TED, 4 in the inactive stage of TED) were injected on average with 0.45 ml of HA gel. The average baseline MRD1 was 5.6 mm prior to HA injection, 4.6 mm at the first follow up after injection, and 5 mm at the final follow up after injection. HA was localized ultrasonographically to multiple anatomical locations and changed in morphology over time but not in anatomical location. All patients demonstrated increased fluidity of eyelid excursion on dynamic ultrasound after HA injection. There were no vision-threatening complications in this study. Despite variability in the HA gel distribution and long-term conformational changes on ultrasound examination, HA injection may be an effective and minimally invasive method to improve upper eyelid position for patients with mild eyelid retraction in both the active and inactive stages of TED.

  16. Spatial-Temporal Dynamics of High-Resolution Animal Networks: What Can We Learn from Domestic Animals?

    Directory of Open Access Journals (Sweden)

    Shi Chen

    Full Text Available Animal social network is the key to understand many ecological and epidemiological processes. We used real-time location system (RTLS to accurately track cattle position, analyze their proximity networks, and tested the hypothesis of temporal stationarity and spatial homogeneity in these networks during different daily time periods and in different areas of the pen. The network structure was analyzed using global network characteristics (network density, subgroup clustering (modularity, triadic property (transitivity, and dyadic interactions (correlation coefficient from a quadratic assignment procedure at hourly level. We demonstrated substantial spatial-temporal heterogeneity in these networks and potential link between indirect animal-environment contact and direct animal-animal contact. But such heterogeneity diminished if data were collected at lower spatial (aggregated at entire pen level or temporal (aggregated at daily level resolution. The network structure (described by the characteristics such as density, modularity, transitivity, etc. also changed substantially at different time and locations. There were certain time (feeding and location (hay that the proximity network structures were more consistent based on the dyadic interaction analysis. These results reveal new insights for animal network structure and spatial-temporal dynamics, provide more accurate descriptions of animal social networks, and allow more accurate modeling of multiple (both direct and indirect disease transmission pathways.

  17. Greenhouse Gas Dynamics in a Salt-Wedge Estuary Revealed by High Resolution Cavity Ring-Down Spectroscopy Observations.

    Science.gov (United States)

    Tait, Douglas R; Maher, Damien T; Wong, WeiWen; Santos, Isaac R; Sadat-Noori, Mahmood; Holloway, Ceylena; Cook, Perran L M

    2017-12-05

    Estuaries are an important source of greenhouse gases to the atmosphere, but uncertainties remain in the flux rates and production pathways of greenhouse gases in these dynamic systems. This study performs simultaneous high resolution measurements of the three major greenhouse gases (carbon dioxide, methane, and nitrous oxide) as well as carbon stable isotope ratios of carbon dioxide and methane, above and below the pycnocline along a salt wedge estuary (Yarra River estuary, Australia). We identified distinct zones of elevated greenhouse gas concentrations. At the tip of salt wedge, average CO 2 and N 2 O concentrations were approximately five and three times higher than in the saline mouth of the estuary. In anaerobic bottom waters, the natural tracer radon ( 222 Rn) revealed that porewater exchange was the likely source of the highest methane concentrations (up to 1302 nM). Isotopic analysis of CH 4 showed a dominance of acetoclastic production in fresh surface waters and hydrogenotrophic production occurring in the saline bottom waters. The atmospheric flux of methane (in CO 2 equivalent units) was a major (35-53%) contributor of atmospheric radiative forcing from the estuary, while N 2 O contributed gases when stratification episodically breaks down will release large pulses of greenhouse gases to the atmosphere.

  18. Dynamic Contacts of U2, RES, Cwc25, Prp8 and Prp45 Proteins with the Pre-mRNA Branch-Site and 3' Splice Site during Catalytic Activation and Step 1 Catalysis in Yeast Spliceosomes.

    Directory of Open Access Journals (Sweden)

    Cornelius Schneider

    Full Text Available Little is known about contacts in the spliceosome between proteins and intron nucleotides surrounding the pre-mRNA branch-site and their dynamics during splicing. We investigated protein-pre-mRNA interactions by UV-induced crosslinking of purified yeast B(act spliceosomes formed on site-specifically labeled pre-mRNA, and analyzed their changes after conversion to catalytically-activated B* and step 1 C complexes, using a purified splicing system. Contacts between nucleotides upstream and downstream of the branch-site and the U2 SF3a/b proteins Prp9, Prp11, Hsh49, Cus1 and Hsh155 were detected, demonstrating that these interactions are evolutionarily conserved. The RES proteins Pml1 and Bud13 were shown to contact the intron downstream of the branch-site. A comparison of the B(act crosslinking pattern versus that of B* and C complexes revealed that U2 and RES protein interactions with the intron are dynamic. Upon step 1 catalysis, Cwc25 contacts with the branch-site region, and enhanced crosslinks of Prp8 and Prp45 with nucleotides surrounding the branch-site were observed. Cwc25's step 1 promoting activity was not dependent on its interaction with pre-mRNA, indicating it acts via protein-protein interactions. These studies provide important insights into the spliceosome's protein-pre-mRNA network and reveal novel RNP remodeling events during the catalytic activation of the spliceosome and step 1 of splicing.

  19. Catalytic distillation process

    Science.gov (United States)

    Smith, L.A. Jr.

    1982-06-22

    A method is described for conducting chemical reactions and fractionation of the reaction mixture comprising feeding reactants to a distillation column reactor into a feed zone and concurrently contacting the reactants with a fixed bed catalytic packing to concurrently carry out the reaction and fractionate the reaction mixture. For example, a method for preparing methyl tertiary butyl ether in high purity from a mixed feed stream of isobutene and normal butene comprising feeding the mixed feed stream to a distillation column reactor into a feed zone at the lower end of a distillation reaction zone, and methanol into the upper end of said distillation reaction zone, which is packed with a properly supported cationic ion exchange resin, contacting the C[sub 4] feed and methanol with the catalytic distillation packing to react methanol and isobutene, and concurrently fractionating the ether from the column below the catalytic zone and removing normal butene overhead above the catalytic zone.

  20. Catalytic Functions of Standards

    NARCIS (Netherlands)

    K. Blind (Knut)

    2009-01-01

    textabstractThe three different areas and the examples have illustrated several catalytic functions of standards for innovation. First, the standardisation process reduces the time to market of inventions, research results and innovative technologies. Second, standards themselves promote the

  1. Dynamics of Catalyst Nanoparticles

    DEFF Research Database (Denmark)

    Hansen, Thomas Willum; Cavalca, Filippo; Wagner, Jakob Birkedal

    Transmission electron microscopy (TEM) is extensively used in catalysis research. Recent developments in aberration correction allows imaging surface structures with unprecedented resolution. Using these correctors in conjunction with environmental TEM (ETEM), where imaging of materials can be done...... under gas exposure, dynamic phenomena such as sintering and growth can be observed with sub-Ångstrøm resolution. Metal nanoparticles contain the active sites in heterogeneous catalysts, which are important for many industrial applications including the production of clean fuels, chemicals...... and pharmaceuticals, and the cleanup of exhaust from automobiles and stationary power plants. Sintering, or thermal deactivation, is an important mechanism for the loss of catalyst activity. In order to initiate a systematic study of the dynamics and sintering of nanoparticles, various catalytic systems have been...

  2. Catalytic distillation structure

    Science.gov (United States)

    Smith, L.A. Jr.

    1984-04-17

    Catalytic distillation structure is described for use in reaction distillation columns, and provides reaction sites and distillation structure consisting of a catalyst component and a resilient component intimately associated therewith. The resilient component has at least about 70 volume % open space and is present with the catalyst component in an amount such that the catalytic distillation structure consists of at least 10 volume % open space. 10 figs.

  3. Development of High-Resolution Dynamic Dust Source Function -A Case Study with a Strong Dust Storm in a Regional Model.

    Science.gov (United States)

    Kim, Dongchul; Chin, Mian; Kemp, Eric M; Tao, Zhining; Peters-Lidard, Christa D; Ginoux, Paul

    2017-06-01

    A high-resolution dynamic dust source has been developed in the NASA Unified-Weather Research and Forecasting (NU-WRF) model to improve the existing coarse static dust source. In the new dust source map, topographic depression is in 1-km resolution and surface bareness is derived using the Normalized Difference Vegetation Index (NDVI) data from Moderate Resolution Imaging Spectroradiometer (MODIS). The new dust source better resolves the complex topographic distribution over the Western United States where its magnitude is higher than the existing, coarser resolution static source. A case study is conducted with an extreme dust storm that occurred in Phoenix, Arizona in 02-03 UTC July 6, 2011. The NU-WRF model with the new high-resolution dynamic dust source is able to successfully capture the dust storm, which was not achieved with the old source identification. However the case study also reveals several challenges in reproducing the time evolution of the short-lived, extreme dust storm events.

  4. Influences of climate change on California and Nevada regions revealed by a high-resolution dynamical downscaling study

    Science.gov (United States)

    Pan, Lin-Lin; Chen, Shu-Hua; Cayan, Dan; Lin, Mei-Ying; Hart, Quinn; Zhang, Ming-Hua; Liu, Yubao; Wang, Jianzhong

    2011-11-01

    In this study, the influence of climate change to California and Nevada regions was investigated through high-resolution (4-km grid spacing) dynamical downscaling using the WRF (Weather Research & Forecasting) model. The dynamical downscaling was performed to both the GFS (Global forecast model) reanalysis (called GFS-WRF runs) from 2000-2006 and PCM (Parallel Climate Model) simulations (called PCM-WRF runs) from 1997-2006 and 2047-2056. The downscaling results were first validated by comparing current model outputs with the observational analysis PRISM (Parameter-elevation Regressions on Independent Slopes Model) dataset. In general, the dominant features from GFS-WRF runs and PCM-WRF runs were consistent with each other, as well as with PRISM results. The influences of climate change on the California and Nevada regions can be inferred from the model future runs. The averaged temperature showed a positive trend in the future, as in other studies. The temperature increases by around 1-2°C under the assumption of business as usual over 50 years. This leads to an upward shifting of the freezing level (the contour line of 0°C temperature) and more rain instead of snow in winter (December, January, and February). More hot days (>32.2°C or 90°F) and extreme hot days (>37.8°C or 100°F) are predicted in the Sacramento Valley and the southern parts of California and Nevada during summer (June, July, and August). More precipitation is predicted in northern California but not in southern California. Rainfall frequency slightly increases in the coast regions, but not in the inland area. No obvious trend of the surface wind was indicated. The probability distribution functions (PDF) of daily temperature, wind and precipitation for California and Nevada showed no significant change in shape in either winter or summer. The spatial distributions of precipitation frequency from GFS-WRF and PCM-WRF were highly correlated (r = 0.83). However, overall positive shifts were seen

  5. Lacustrine particle dynamics in high-altitude Estany Redó (Spain - a high resolution sediment trap study

    Directory of Open Access Journals (Sweden)

    Michael STURM

    2006-08-01

    Full Text Available Particle fluxes were measured from 2000 to 2001 with 3 integrating open traps (O-traps and a sequencing trap (S-trap in the 73-m deep, oligotrophic, high-mountain Estany (Lake Redó (2240 m a.s.l. over a period of 558 days. O-traps were deployed at 26, 46, and 66 m water depth to measure overall sedimentation rates, while the S-trap was deployed at 66 m water depth to detect dynamics of seasonal particle fluxes with a resolution of 4 days (during ice break-up, summer, ice formation to 21 days (during ice cover. Our results show a high degree of seasonal variability in particle dynamics. Total particle fluxes vary from almost zero to more than 600 mg m-2 d-1. The highest fluxes occur during short time windows after ice-break-up (minerogenic particles, during spring (planktonic biomass, and during fall overturn (chrysophycean cysts. Particle fluxes also differed markedly from year to year in absolute values (2000: 644 mg m-2 d-1, 2001: 370 mg m-2 d-1 as well as in average values (2000: 76 mg m-2 d-1, 2001: 44 mg m-2 d-1. Annual and seasonal meteorological changes and events have a clear influence on the lake system and on the amount and composition of particles. C/N ratios during April and May increased significantly from 2000 (6-14 to 2001 (>28, reflecting the more intense soil erosion and transport of terrestrial plant remains into the lake caused by heavy precipitation in 2001. Air temperature strongly influences the timing of the occurrence of the main bio-productivity peak. Strong wind events shorten the period of ice cover. Our investigation shows that sediment trap studies lasting more than one limnological cycle are useful in studying the effects of short-term meteorological changes and weather events on high mountain lakes. However, long-term particle flux measurements would be necessary to determine amplitudes of natural seasonal cycles and for the interpretation of the decadal-scale environmental changes occurring in such lakes.

  6. High-resolution dynamical downscaling of re-analysis data over the Kerguelen Islands using the WRF model

    Science.gov (United States)

    Fonseca, Ricardo; Martín-Torres, Javier

    2018-03-01

    We have used the Weather Research and Forecasting (WRF) model to simulate the climate of the Kerguelen Islands (49° S, 69° E) and investigate its inter-annual variability. Here, we have dynamically downscaled 30 years of the Climate Forecast System Reanalysis (CFSR) over these islands at 3-km horizontal resolution. The model output is found to agree well with the station and radiosonde data at the Port-aux-Français station, the only location in the islands for which observational data is available. An analysis of the seasonal mean WRF data showed a general increase in precipitation and decrease in temperature with elevation. The largest seasonal rainfall amounts occur at the highest elevations of the Cook Ice Cap in winter where the summer mean temperature is around 0 °C. Five modes of variability are considered: conventional and Modoki El Niño-Southern Oscillation (ENSO), Indian Ocean Dipole (IOD), Subtropical IOD (SIOD) and Southern Annular Mode (SAM). It is concluded that a key mechanism by which these modes impact the local climate is through interaction with the diurnal cycle in particular in the summer season when it has a larger magnitude. One of the most affected regions is the area just to the east of the Cook Ice Cap extending into the lower elevations between the Gallieni and Courbet Peninsulas. The WRF simulation shows that despite the small annual variability, the atmospheric flow in the Kerguelen Islands is rather complex which may also be the case for the other islands located in the Southern Hemisphere at similar latitudes.

  7. HIV-1 Capsid Function is Regulated by Dynamics: Quantitative Atomic-Resolution Insights by Integrating Magic-Angle-Spinning NMR, QM/MM, and MD.

    Science.gov (United States)

    Zhang, Huilan; Hou, Guangjin; Lu, Manman; Ahn, Jinwoo; Byeon, In-Ja L; Langmead, Christopher J; Perilla, Juan R; Hung, Ivan; Gor'kov, Peter L; Gan, Zhehong; Brey, William W; Case, David A; Schulten, Klaus; Gronenborn, Angela M; Polenova, Tatyana

    2016-10-05

    HIV-1 CA capsid protein possesses intrinsic conformational flexibility, which is essential for its assembly into conical capsids and interactions with host factors. CA is dynamic in the assembled capsid, and residues in functionally important regions of the protein undergo motions spanning many decades of timescales. Chemical shift anisotropy (CSA) tensors, recorded in magic-angle-spinning NMR experiments, provide direct residue-specific probes of motions on nano- to microsecond timescales. We combined NMR, MD, and Density-Functional-Theory calculations, to gain quantitative understanding of internal backbone dynamics in CA assemblies, and found that the dynamically averaged 15 N CSA tensors calculated by this joined protocol are in remarkable agreement with experiment. Thus, quantitative atomic-level understanding of the relationships between CSA tensors, local backbone structure and motions in CA assemblies is achieved, demonstrating the power of integrating NMR experimental data and theory for characterizing atomic-resolution dynamics in biological systems.

  8. Highly Dense Isolated Metal Atom Catalytic Sites

    DEFF Research Database (Denmark)

    Chen, Yaxin; Kasama, Takeshi; Huang, Zhiwei

    2015-01-01

    -ray diffraction. A combination of electron microscopy images with X-ray absorption spectra demonstrated that the silver atoms were anchored on five-fold oxygen-terminated cavities on the surface of the support to form highly dense isolated metal active sites, leading to excellent reactivity in catalytic oxidation......Atomically dispersed noble-metal catalysts with highly dense active sites are promising materials with which to maximise metal efficiency and to enhance catalytic performance; however, their fabrication remains challenging because metal atoms are prone to sintering, especially at a high metal...... loading. A dynamic process of formation of isolated metal atom catalytic sites on the surface of the support, which was achieved starting from silver nanoparticles by using a thermal surface-mediated diffusion method, was observed directly by using in situ electron microscopy and in situ synchrotron X...

  9. Calculating the Na⁺ translocating V-ATPase catalytic site affinity for substrate binding by homology modeled NtpA monomer using molecular dynamics/free energy calculation.

    Science.gov (United States)

    Muhammed, Zahed; Arai, Satoshi; Saijo, Shinya; Yamato, Ichiro; Murata, Takeshi; Suenaga, Atsushi

    2012-07-01

    Vacuolar ATPase (V-ATPase) of Enterococcus hirae is composed of a soluble catalytic domain (V₁; NtpA₃-B₃-D-G) and an integral membrane domain (V₀; NtpI-K₁₀) connected by a central and two peripheral stalks (NtpC, NtpD-G and NtpE-F). Recently nucleotide binding of catalytic NtpA monomer has been reported (Arai et al.). In the present study, we calculated the nucleotide binding affinity of NtpA by molecular dynamics (MD) simulation/free energy calculation using MM-GBSA approach based on homology modeled structure of NtpA monomer docked with ATP analogue, adenosine 5'-[β, γ-imido] triphosphate (AMP-PNP). The calculated binding free energies showed qualitatively good agreement with experimental data. The calculation was cross-validated further by the rigorous method, thermodynamic integration (TI) simulation. Finally, the interaction between NtpA and nucleotides at the atomic level was investigated by the analyses of components of free energy and the optimized model structures obtained from MD simulations, suggesting that electrostatic contribution is responsible for the difference in nucleotide binding to NtpA monomer. This is the first observation and suggestion to explain the difference of nucleotide binding properties in V-ATPase NtpA subunit, and our method can be a valuable primary step to predict nucleotide binding affinity to other subunits (NtpAB, NtpA₃B₃) and to explore subunit interactions and eventually may help to understand energy transduction mechanism of E. hirae V-ATPase. Copyright © 2012 Elsevier Inc. All rights reserved.

  10. Quantitative high-resolution observations of soil water dynamics in a complicated architecture with time-lapse Ground-Penetrating Radar

    OpenAIRE

    P. Klenk; S. Jaumann; K. Roth

    2014-01-01

    High-resolution time-lapse Ground-Penetrating Radar (GPR) observations of advancing and retreating water tables can yield a wealth of information about near-surface water content dynamics. In this study, we present and analyze a series of imbibition, drainage and infiltration experiments which have been carried out at our artificial ASSESS test site and observed with surface based GPR. The test site features a complicated but known subsurface architecture co...

  11. Dynamic kinetic resolution of 1,3-dihydro-2H-isoindole-1-carboxylic acid methyl ester: asymmetric transformations toward isoindoline carbamates.

    Science.gov (United States)

    Morán-Ramallal, Roberto; Gotor-Fernández, Vicente; Laborda, Pedro; Sayago, Francisco J; Cativiela, Carlos; Gotor, Vicente

    2012-04-06

    Asymmetric syntheses of isoindoline carbamates have been successfully achieved through enzyme-mediated dynamic kinetic resolution processes and without requirement of metal or acid-base catalyst for the substrate racemization. Optically active carbamates were obtained in good yields and an excellent degree of stereoselectivity when Pseudomonas cepacia lipase (PSL) was used as biocatalyst, with diallyl or dibenzyl carbonates being both adequate reagents in alkoxycarbonylation reactions.

  12. Development of a concise, asymmetric synthesis of a smoothened receptor (SMO) inhibitor: enzymatic transamination of a 4-piperidinone with dynamic kinetic resolution.

    Science.gov (United States)

    Peng, Zhihui; Wong, John W; Hansen, Eric C; Puchlopek-Dermenci, Angela L A; Clarke, Hugh J

    2014-02-07

    A concise, asymmetric synthesis of a smoothened receptor inhibitor (1) is described. The synthesis features an enzymatic transamination with concurrent dynamic kinetic resolution (DKR) of a 4-piperidone (4) to establish the two stereogenic centers required in a single step. This efficient reaction affords the desired anti amine (3) in >10:1 dr and >99% ee. The title compound is prepared in only five steps with 40% overall yield.

  13. High-resolution He beam scattering as a tool for the investigation of the structural and dynamical properties of surface soliton dislocations

    International Nuclear Information System (INIS)

    El-Batanouny, M.; Martini, K.M.

    1986-01-01

    We discuss the applicability of high-resolution-He-beam/surface scattering to the investigation of the structural and dynamic properties of soliton-like surface misfit dislocations and associated phase transitions. We present evidence, based on recent He diffraction measurements, for the existence of double-sine-Gordon soliton-like dislocations on the reconstructed Au(111) surface. 18 refs., 3 figs., 1 tab

  14. Catalytic metal ions and enzymatic processing of DNA and RNA.

    Science.gov (United States)

    Palermo, Giulia; Cavalli, Andrea; Klein, Michael L; Alfonso-Prieto, Mercedes; Dal Peraro, Matteo; De Vivo, Marco

    2015-02-17

    CONSPECTUS: Two-metal-ion-dependent nucleases cleave the phosphodiester bonds of nucleic acids via the two-metal-ion (2M) mechanism. Several high-resolution X-ray structures portraying the two-metal-aided catalytic site, together with mutagenesis and kinetics studies, have demonstrated a functional role of the ions for catalysis in numerous metallonucleases. Overall, the experimental data confirm the general mechanistic hypothesis for 2M-aided phosphoryl transfer originally reported by Steitz and Steitz ( Proc. Natl. Acad. Sci. U.S.A. 1993 , 90 ( 14 ), 6498 - 6502 ). This seminal paper proposed that one metal ion favors the formation of the nucleophile, while the nearby second metal ion facilitates leaving group departure during RNA hydrolysis. Both metals were suggested to stabilize the enzymatic transition state. Nevertheless, static X-ray structures alone cannot exhaustively unravel how the two ions execute their functional role along the enzymatic reaction during processing of DNA or RNA strands when moving from reactants to products, passing through metastable intermediates and high-energy transition states. In this Account, we discuss the role of multiscale molecular simulations in further disclosing mechanistic insights of 2M-aided catalysis for two prototypical enzymatic targets for drug discovery, namely, ribonuclease H (RNase H) and type II topoisomerase (topoII). In both examples, first-principles molecular simulations, integrated with structural data, emphasize a cooperative motion of the bimetal motif during catalysis. The coordinated motion of both ions is crucial for maintaining a flexible metal-centered structural architecture exquisitely tailored to accommodate the DNA or RNA sugar-phosphate backbone during phosphodiester bond cleavage. Furthermore, our analysis of RNase H and the N-terminal domain (PAN) of influenza polymerase shows that classical molecular dynamics simulations coupled with enhanced sampling techniques have contributed to describe

  15. Vegetation and Carbon Cycle Dynamics in the High-Resolution Transient Holocene Simulations Using the MPI Earth System Model

    Science.gov (United States)

    Brovkin, V.; Lorenz, S.; Raddatz, T.; Claussen, M.; Dallmeyer, A.

    2017-12-01

    One of the interesting periods to investigate a climatic role of terrestrial biosphere is the Holocene, when, despite of the relatively steady global climate, the atmospheric CO2 grew by about 20 ppm from 7 kyr BP to pre-industrial. We use a new setup of the Max Planck Institute Earth System Model MPI-ESM1 consisting of the latest version of the atmospheric model ECHAM6, including the land surface model JSBACH3 with carbon cycle and vegetation dynamics, coupled to the ocean circulation model MPI-OM, which includes the HAMOCC model of ocean biogeochemistry. The model has been run for several simulations over the Holocene period of the last 8000 years under the forcing data sets of orbital insolation, atmospheric greenhouse gases, volcanic aerosols, solar irradiance and stratospheric ozone, as well as land-use changes. In response to this forcing, the land carbon storage increased by about 60 PgC between 8 and 4 kyr BP, stayed relatively constant until 2 kyr BP, and decreased by about 90 PgC by 1850 AD due to land use changes. At 8 kyr BP, vegetation cover was much denser in Africa, mainly due to increased rainfall in response to the orbital forcing. Boreal forests moved northward in both, North America and Eurasia. The boreal forest expansion in North America is much less pronounced than in Eurasia. Simulated physical ocean fields, including surface temperatures and meridional overturning, do not change substantially in the Holocene. Carbonate ion concentration in deep ocean decreases in both, prescribed and interactive CO2simulations. Comparison with available proxies for terrestrial vegetation and for the ocean carbonate chemistry will be presented. Vegetation and soil carbon changes significantly affected atmospheric CO2 during the periods of strong volcanic eruptions. In response to the eruption-caused cooling, the land initially stores more carbon as respiration decreases, but then it releases even more carbon die to productivity decrease. This decadal

  16. Steam reformer with catalytic combustor

    Science.gov (United States)

    Voecks, Gerald E. (Inventor)

    1990-01-01

    A steam reformer is disclosed having an annular steam reforming catalyst bed formed by concentric cylinders and having a catalytic combustor located at the center of the innermost cylinder. Fuel is fed into the interior of the catalytic combustor and air is directed at the top of the combustor, creating a catalytic reaction which provides sufficient heat so as to maintain the catalytic reaction in the steam reforming catalyst bed. Alternatively, air is fed into the interior of the catalytic combustor and a fuel mixture is directed at the top. The catalytic combustor provides enhanced radiant and convective heat transfer to the reformer catalyst bed.

  17. Active Probes for Imaging Membrane Dynamics of Live Cells with High Spatial and Temporal Resolution over Extended Time Scales and Areas.

    Science.gov (United States)

    Wang, Huaimin; Feng, Zhaoqianqi; Del Signore, Steven J; Rodal, Avital A; Xu, Bing

    2018-03-14

    Despite the advancement of molecular imaging techniques, there is an unmet need for probes for direct imaging of membrane dynamics of live cells. Here we report a novel type of active (or enzyme responsive) probes to directly image membrane dynamics of live cells with high spatial and temporal resolution over extended time scales and areas. Because lipid rafts enrich cholesterols and GPI-anchored enzymes (e.g., ectophosphatases), we design probes that consist of an enzymatic trigger, a fluorophore, and a cholesterol that are affinitive to the cell membrane. Being water-soluble and as the substrate of ectophosphatase, these cell compatible probes preferentially and rapidly assemble in plasma membrane, exhibit strong fluorescence, work at micromolar concentrations, and easily achieve high resolution monitoring of nanoscale heterogeneity in membranes of live cells, the release of exosomes, and the membrane dynamics of live cells. This work provides a facile means to link membrane dynamics and heterogeneity to cellular processes for understanding the interactions between membranes and proteins.

  18. Dynamics and thermodynamics of the Indian Ocean warm pool in a high-resolution global general circulation model

    Digital Repository Service at National Institute of Oceanography (India)

    PrasannaKumar, S.; Ishida, A.; Yoneyama, K.; RameshKumar, M.R.; Kashino, Y.; Mitsudera, H.

    The time evolution of the Indian Ocean warm pool, studied using a global high-resolution general circulation model, shows strong seasonality. The warm pool has the largest spatial extent during April-May, and least in December. The spatio...

  19. CATALYTIC KINETIC SPECTROPHOTOMETRIC DETERMINATION ...

    African Journals Online (AJOL)

    Preferred Customer

    acetylchlorophosphonazo(CPApA) by hydrogen peroxide in 0.10 M phosphoric acid. A novel catalytic kinetic-spectrophotometric method is proposed for the determination of copper based on this principle. Copper(II) can be determined spectrophotometrically ...

  20. CATALYTIC KINETIC SPECTROPHOTOMETRIC DETERMINATION ...

    African Journals Online (AJOL)

    Based on the property that in 0.12 M sulfuric acid medium titanium(IV) catalyzes the discoloring reaction of DBS-arsenazo oxidized by potassium bromate, a new catalytic kinetic spectrophotometric method for the determination of trace titanium (IV) was developed. The linear range of the determination of titanium is

  1. Quantitative high-resolution observations of soil water dynamics in a complicated architecture using time-lapse ground-penetrating radar

    Science.gov (United States)

    Klenk, P.; Jaumann, S.; Roth, K.

    2015-03-01

    High-resolution time-lapse ground-penetrating radar (GPR) observations of advancing and retreating water tables can yield a wealth of information about near-surface water content dynamics. In this study, we present and analyze a series of imbibition, drainage and infiltration experiments that have been carried out at our artificial ASSESS test site and observed with surface-based GPR. The test site features a complicated but known subsurface architecture constructed with three different kinds of sand. It allows the study of soil water dynamics with GPR under a wide range of different conditions. Here, we assess in particular (i) the feasibility of monitoring the dynamic shape of the capillary fringe reflection and (ii) the relative precision of monitoring soil water dynamics averaged over the whole vertical extent by evaluating the bottom reflection. The phenomenology of the GPR response of a dynamically changing capillary fringe is developed from a soil physical point of view. We then explain experimentally observed phenomena based on numerical simulations of both the water content dynamics and the expected GPR response.

  2. Quantitative high-resolution observations of soil water dynamics in a complicated architecture with time-lapse Ground-Penetrating Radar

    Science.gov (United States)

    Klenk, P.; Jaumann, S.; Roth, K.

    2014-11-01

    High-resolution time-lapse Ground-Penetrating Radar (GPR) observations of advancing and retreating water tables can yield a wealth of information about near-surface water content dynamics. In this study, we present and analyze a series of imbibition, drainage and infiltration experiments which have been carried out at our artificial ASSESS test site and observed with surface based GPR. The test site features a complicated but known subsurface architecture constructed with three different kinds of sand. It allows studying soil water dynamics with GPR under a wide range of different conditions. Here, we assess in particular (i) the accurate determination of soil water dynamics averaged over the whole vertical extent by evaluating the bottom reflection and (ii) the feasibility of monitoring the dynamic shape of the capillary fringe reflection. The phenomenology of the GPR response of a dynamically changing capillary fringe is developed from a soil physical point of view. We then explain experimentally observed phenomena based on numerical simulations of both the water content dynamics and the expected GPR response.

  3. Integrating real-time and manual monitored data to predict hillslope soil moisture dynamics with high spatio-temporal resolution using linear and non-linear models

    Science.gov (United States)

    Zhu, Qing; Zhou, Zhiwen; Duncan, Emily W.; Lv, Ligang; Liao, Kaihua; Feng, Huihui

    2017-02-01

    Spatio-temporal variability of soil moisture (θ) is a challenge that remains to be better understood. A trade-off exists between spatial coverage and temporal resolution when using the manual and real-time θ monitoring methods. This restricted the comprehensive and intensive examination of θ dynamics. In this study, we integrated the manual and real-time monitored data to depict the hillslope θ dynamics with good spatial coverage and temporal resolution. Linear (stepwise multiple linear regression-SMLR) and non-linear (support vector machines-SVM) models were used to predict θ at 39 manual sites (collected 1-2 times per month) with θ collected at three real-time monitoring sites (collected every 5 mins). By comparing the accuracies of SMLR and SVM for each depth and manual site, an optimal prediction model was then determined at this depth of this site. Results showed that θ at the 39 manual sites can be reliably predicted (root mean square errors index, profile curvature, and θ temporal stability influenced the selection of prediction model since they were related to the subsurface soil water distribution and movement. Using this approach, hillslope θ spatial distributions at un-sampled times and dates can be predicted. Missing information of hillslope θ dynamics can be acquired successfully.

  4. Stepwise dissection and visualization of the catalytic mechanism of haloalkane dehalogenase LinB using molecular dynamics simulations and computer graphics.

    Science.gov (United States)

    Negri, Ana; Marco, Esther; Damborsky, Jiri; Gago, Federico

    2007-10-01

    The different steps of the dehalogenation reaction carried out by LinB on three different substrates have been characterized using a combination of quantum mechanical calculations and molecular dynamics simulations. This has allowed us to obtain information in atomic detail about each step of the reaction mechanism, that is, substrate entrance and achievement of the near-attack conformation, transition state stabilization within the active site, halide stabilization, water molecule activation and subsequent hydrolytic attack on the ester intermediate with formation of alcohol, and finally product release. Importantly, no bias or external forces were applied during the whole procedure so that both intermediates and products were completely free to sample configuration space in order to adapt to the plasticity of the active site and/or search for an exit. Differences in substrate reactivity were found to be correlated with the ease of adopting the near-attack conformation and two different exit pathways were found for product release that do not interfere with substrate entrance. Additional support for the different entry and exit pathways was independently obtained from an examination of the enzyme's normal modes.

  5. Catalytic thermal barrier coatings

    Science.gov (United States)

    Kulkarni, Anand A.; Campbell, Christian X.; Subramanian, Ramesh

    2009-06-02

    A catalyst element (30) for high temperature applications such as a gas turbine engine. The catalyst element includes a metal substrate such as a tube (32) having a layer of ceramic thermal barrier coating material (34) disposed on the substrate for thermally insulating the metal substrate from a high temperature fuel/air mixture. The ceramic thermal barrier coating material is formed of a crystal structure populated with base elements but with selected sites of the crystal structure being populated by substitute ions selected to allow the ceramic thermal barrier coating material to catalytically react the fuel-air mixture at a higher rate than would the base compound without the ionic substitutions. Precious metal crystallites may be disposed within the crystal structure to allow the ceramic thermal barrier coating material to catalytically react the fuel-air mixture at a lower light-off temperature than would the ceramic thermal barrier coating material without the precious metal crystallites.

  6. Multidisciplinary study Of Continental/ocean Climate dynamics using High-resolution records from the eastern mediterraneAn (MOCCHA)

    Science.gov (United States)

    de Lange, G. J.; Versteegh, G.; Zonneveld, K. A. F.; Bernasconi, S. M.

    2009-04-01

    For high-resolution paleoclimate studies on high-frequency variations, continuous marine records with sufficient time resolution are needed. Such records are rare but vital for our understanding of causes and consequences of climate and environmental change at decadal to millennial time scales. Our initial studies at a near-coastal and a deep Mediterranean anoxic basin site seem to provide a continuous marine paleo-climate record that permits such high-resolution and well dated climate reconstructions for at least the last few kyrs. Cores for the MOCCHA project have been collected during the pre-Moccha ESPRESSO cruise with RV Universitatis and CAPUCCINO cruise with RV Poseidon, followed by the DOPPIO cruise with RV Pelagia. The cores recovered and studied thusfar appear to contain largely laminated sediments (submillimetric) down to 10 kyr. We will introduce the sites with existing and recently published evidence and supplement these with preliminary results for both sites obtained during these cruises. All of these are illustrating their suitability for high-resolution studies of paleoclimate that we hope to extend to > 35 kyr, i.e. for future IODP drilling. This work is supported by the EUROMARGINS Programme of the European Science Foundation NWO.817.01.002 MOCCHA project).

  7. Orion EFT-1 Catalytic Tile Experiment Overview and Flight Measurements

    Science.gov (United States)

    Salazar, Giovanni; Amar, Adam; Hyatt, Andrew; Rezin, Marc D.

    2016-01-01

    This paper describes the design and results of a surface catalysis flight experiment flown on the Orion Multipurpose Crew Vehicle during Exploration Flight Test 1 (EFT1). Similar to previous Space Shuttle catalytic tile experiments, the present test consisted of a highly catalytic coating applied to an instrumented TPS tile. However, the present catalytic tile experiment contained significantly more instrumentation in order to better resolve the heating overshoot caused by the change in surface catalytic efficiency at the interface between two distinct materials. In addition to collecting data with unprecedented spatial resolution of the "overshoot" phenomenon, the experiment was also designed to prove if such a catalytic overshoot would be seen in turbulent flow in high enthalpy regimes. A detailed discussion of the results obtained during EFT1 is presented, as well as the challenges associated with data interpretation of this experiment. Results of material testing carried out in support of this flight experiment are also shown. Finally, an inverse heat conduction technique is employed to reconstruct the flight environments at locations upstream and along the catalytic coating. The data and analysis presented in this work will greatly contribute to our understanding of the catalytic "overshoot" phenomenon, and have a significant impact on the design of future spacecraft.

  8. Analysis of the epidemiological dynamics during the 1982-1983 epidemic of foot-and-mouth disease in Denmark based on molecular high-resolution strain identification

    DEFF Research Database (Denmark)

    Christensen, Laurids Siig; Normann, Preben; Thykier-Nielsen, Søren

    2005-01-01

    An epidemic of foot-and-mouth disease (FMD) causing a total of 23 cases in 1982-1983, primarily on the island of Funen, Denmark, was subjected to molecular epidemiological investigations. In an attempt to exploit the quasi-species nature of foot-and-mouth disease virus strains for molecular high......-resolution strain identification in order to analyse the dynamics of this epidemic, full-length VP1 coding regions were sequenced for 17 isolates collected at different farms during the epidemic. The sequence information together with epidemiological information gathered during the epidemic suggests...

  9. Alpha,alpha-trehalose-water solutions. VIII. Study of the diffusive dynamics of water by high-resolution quasi elastic neutron scattering.

    Science.gov (United States)

    Magazù, Salvatore; Migliardo, Federica; Telling, Mark T F

    2006-01-19

    The present paper shows high-resolution quasi-elastic neutron scattering (QENS) findings on homologues disaccharides (i.e. trehalose, maltose, and sucrose)-water mixtures as a function of temperature. The QENS measurements were performed on both partially deuterated disaccharides in D2O and on hydrogenated disaccharides in H2O to separate the solute dynamics from that of the solvent. The results highlight a noticeable disaccharide kosmotrope character, with results more marked for trehalose. Such evidence accounts for its higher bioprotective effectiveness.

  10. Dynamics of a Coupled System: Multi-Resolution Remote Sensing in Assessing Social-Ecological Responses during 25 Years of Gas Field Development in Arctic Russia

    Directory of Open Access Journals (Sweden)

    Florian Stammler

    2012-04-01

    Full Text Available Hydrocarbon exploration has been underway in the north of West Siberia for several decades. Giant gas fields on the Yamal Peninsula are expected to begin feeding the Nord Stream pipeline to Western Europe in late 2012. Employing a variety of high- to very high-resolution satellite-based sensors, we have followed the establishment and spread of Bovanenkovo, the biggest and first field to be developed. Extensive onsite field observations and measurements of land use and land cover changes since 1985 have been combined with intensive participant observation in all seasons among indigenous Nenets reindeer herders and long-term gas field workers during 2004–2007 and 2010–2011. Time series and multi-resolution imagery was used to build a chronology of the gas field’s development. Large areas of partially or totally denuded tundra and most forms of expanding infrastructure are readily tracked with Landsat scenes (1985, 1988, 2000, 2009, 2011. SPOT (1993, 1998 and ASTER (2001 were also used. Quickbird-2 (2004 and GeoEye (2010 were most successful in detecting small-scale anthropogenic disturbances as well as individual camps of nomadic herders moving in the vicinity of the gas field. For assessing gas field development the best results are obtained by combining lower resolution with Very High Resolution (VHR imagery (spatial resolution < 5 m and fieldwork. Nenets managing collective and privately owned herds of reindeer have proven adept in responding to a broad range of intensifying industrial impacts at the same time as they have been dealing with symptoms of a warming climate. Here we detail both the spatial extent of gas field growth and the dynamic relationship between Nenets nomads and their rapidly evolving social-ecological system.

  11. Combining multiple approaches and optimized data resolution for an improved understanding of stream temperature dynamics of a forested headwater basin in the Southern Appalachians

    Science.gov (United States)

    Belica, L.; Mitasova, H.; Caldwell, P.; McCarter, J. B.; Nelson, S. A. C.

    2017-12-01

    Thermal regimes of forested headwater streams continue to be an area of active research as climatic, hydrologic, and land cover changes can influence water temperature, a key aspect of aquatic ecosystems. Widespread monitoring of stream temperatures have provided an important data source, yielding insights on the temporal and spatial patterns and the underlying processes that influence stream temperature. However, small forested streams remain challenging to model due to the high spatial and temporal variability of stream temperatures and the climatic and hydrologic conditions that drive them. Technological advances and increased computational power continue to provide new tools and measurement methods and have allowed spatially explicit analyses of dynamic natural systems at greater temporal resolutions than previously possible. With the goal of understanding how current stream temperature patterns and processes may respond to changing landcover and hydroclimatoligical conditions, we combined high-resolution, spatially explicit geospatial modeling with deterministic heat flux modeling approaches using data sources that ranged from traditional hydrological and climatological measurements to emerging remote sensing techniques. Initial analyses of stream temperature monitoring data revealed that high temporal resolution (5 minutes) and measurement resolutions (geospatial models of subcanopy solar radiation and channel morphology were used to develop hypotheses and guide field data collection for further heat flux modeling. By integrating multiple approaches and optimizing data resolution for the processes being investigated, small, but ecologically significant differences in stream thermal regimes were revealed. In this case, multi-approach research contributed to the identification of the dominant mechanisms driving stream temperature in the study area and advanced our understanding of the current thermal fluxes and how they may change as environmental conditions

  12. Calibration of high-dynamic-range, finite-resolution x-ray pulse-height spectrometers for extracting electron energy distribution data from the PFRC-2 device

    Science.gov (United States)

    Swanson, C.; Jandovitz, P.; Cohen, S. A.

    2017-10-01

    Knowledge of the full x-ray energy distribution function (XEDF) emitted from a plasma over a large dynamic range of energies can yield valuable insights about the electron energy distribution function (EEDF) of that plasma and the dynamic processes that create them. X-ray pulse height detectors such as Amptek's X-123 Fast SDD with Silicon Nitride window can detect x-rays in the range of 200eV to 100s of keV. However, extracting EEDF from this measurement requires precise knowledge of the detector's response function. This response function, including the energy scale calibration, the window transmission function, and the resolution function, can be measured directly. We describe measurements of this function from x-rays from a mono-energetic electron beam in a purpose-built gas-target x-ray tube. Large-Z effects such as line radiation, nuclear charge screening, and polarizational Bremsstrahlung are discussed.

  13. Applying High Resolution Imagery to Understand the Role of Dynamics in the Diminishing Arctic Sea Ice Cover

    Science.gov (United States)

    2015-09-30

    describe contemporary ice pack thickness, MODIS , AVHRR, RadarSat-2 (satellite imagery) that describe ice pack deformation features on large scales, as well...enhance the seasonal marginal ice zone formation and albedo feedback in summer. WORK COMPLETED We have conducted an assessment of the declassified...observations collected by the NASA Operation IceBridge (OIB) project, including high-resolution visible-band imagery (Onana et al., 2013), snow depth (Newman et

  14. Peptide-Directed PdAu Nanoscale Surface Segregation: Toward Controlled Bimetallic Architecture for Catalytic Materials.

    Science.gov (United States)

    Bedford, Nicholas M; Showalter, Allison R; Woehl, Taylor J; Hughes, Zak E; Lee, Sungsik; Reinhart, Benjamin; Ertem, S Piril; Coughlin, E Bryan; Ren, Yang; Walsh, Tiffany R; Bunker, Bruce A

    2016-09-27

    Bimetallic nanoparticles are of immense scientific and technological interest given the synergistic properties observed when two different metallic species are mixed at the nanoscale. This is particularly prevalent in catalysis, where bimetallic nanoparticles often exhibit improved catalytic activity and durability over their monometallic counterparts. Yet despite intense research efforts, little is understood regarding how to optimize bimetallic surface composition and structure synthetically using rational design principles. Recently, it has been demonstrated that peptide-enabled routes for nanoparticle synthesis result in materials with sequence-dependent catalytic properties, providing an opportunity for rational design through sequence manipulation. In this study, bimetallic PdAu nanoparticles are synthesized with a small set of peptides containing known Pd and Au binding motifs. The resulting nanoparticles were extensively characterized using high-resolution scanning transmission electron microscopy, X-ray absorption spectroscopy, and high-energy X-ray diffraction coupled to atomic pair distribution function analysis. Structural information obtained from synchrotron radiation methods was then used to generate model nanoparticle configurations using reverse Monte Carlo simulations, which illustrate sequence dependence in both surface structure and surface composition. Replica exchange with solute tempering molecular dynamics simulations were also used to predict the modes of peptide binding on monometallic surfaces, indicating that different sequences bind to the metal interfaces via different mechanisms. As a testbed reaction, electrocatalytic methanol oxidation experiments were performed, wherein differences in catalytic activity are clearly observed in materials with identical bimetallic composition. Taken together, this study indicates that peptides could be used to arrive at bimetallic surfaces with enhanced catalytic properties, which could be leveraged

  15. Quantifying Surface Water Dynamics at 30 Meter Spatial Resolution in the North American High Northern Latitudes 1991-2011

    Science.gov (United States)

    Carroll, Mark; Wooten, Margaret; DiMiceli, Charlene; Sohlberg, Robert; Kelly, Maureen

    2016-01-01

    The availability of a dense time series of satellite observations at moderate (30 m) spatial resolution is enabling unprecedented opportunities for understanding ecosystems around the world. A time series of data from Landsat was used to generate a series of three maps at decadal time step to show how surface water has changed from 1991 to 2011 in the high northern latitudes of North America. Previous attempts to characterize the change in surface water in this region have been limited in either spatial or temporal resolution, or both. This series of maps was generated for the NASA Arctic and Boreal Vulnerability Experiment (ABoVE), which began in fall 2015. These maps show a nominal extent of surface water by using multiple observations to make a single map for each time step. This increases the confidence that any detected changes are related to climate or ecosystem changes not simply caused by short duration weather events such as flood or drought. The methods and comparison to other contemporary maps of the region are presented here. Initial verification results indicate 96% producer accuracy and 54% user accuracy when compared to 2-m resolution World View-2 data. All water bodies that were omitted were one Landsat pixel or smaller, hence below detection limits of the instrument.

  16. Direct current (DC) resistivity and induced polarization (IP) monitoring of active layer dynamics at high temporal resolution

    DEFF Research Database (Denmark)

    Doetsch, Joseph; Ingeman-Nielsen, Thomas; Christiansen, Anders V.

    2015-01-01

    With permafrost thawing and changes in active layer dynamics induced by climate change, interactions between biogeochemical and thermal processes in the ground are of great importance. Here, active layer dynamics have been monitored using direct current (DC) resistivity and induced polarization (IP...... and subsurface temperatures supplemented the DC-IP measurements. A time-lapse DC-IP monitoring system has been acquiring at least six datasets per day on a 42-electrode profile with 0.5. m electrode spacing since July 2013. Remote control of the data acquisition system enables interactive adaptation...

  17. High Spatial and Temporal Resolution Dynamic Contrast-Enhanced Magnetic Resonance Angiography (CE-MRA) using Compressed Sensing with Magnitude Image Subtraction

    Science.gov (United States)

    Rapacchi, Stanislas; Han, Fei; Natsuaki, Yutaka; Kroeker, Randall; Plotnik, Adam; Lehman, Evan; Sayre, James; Laub, Gerhard; Finn, J Paul; Hu, Peng

    2014-01-01

    Purpose We propose a compressed-sensing (CS) technique based on magnitude image subtraction for high spatial and temporal resolution dynamic contrast-enhanced MR angiography (CE-MRA). Methods Our technique integrates the magnitude difference image into the CS reconstruction to promote subtraction sparsity. Fully sampled Cartesian 3D CE-MRA datasets from 6 volunteers were retrospectively under-sampled and three reconstruction strategies were evaluated: k-space subtraction CS, independent CS, and magnitude subtraction CS. The techniques were compared in image quality (vessel delineation, image artifacts, and noise) and image reconstruction error. Our CS technique was further tested on 7 volunteers using a prospectively under-sampled CE-MRA sequence. Results Compared with k-space subtraction and independent CS, our magnitude subtraction CS provides significantly better vessel delineation and less noise at 4X acceleration, and significantly less reconstruction error at 4X and 8X (pMRA with higher spatial and temporal resolution than current clinical TWIST protocol while maintaining comparable image quality (2.8±0.5 vs. 3.0±0.4, p=NS). Conclusion Our technique is promising for dynamic CE-MRA. PMID:23801456

  18. Clinical application of bilateral high temporal and spatial resolution dynamic contrast-enhanced magnetic resonance imaging of the breast at 7 T

    International Nuclear Information System (INIS)

    Pinker, K.; Baltzer, P.; Bernathova, M.; Weber, M.; Leithner, D.; Helbich, T.H.; Bogner, W.; Trattnig, S.; Gruber, S.; Zaric, O.; Abeyakoon, O.; Dubsky, P.; Bago-Horvath, Z.

    2014-01-01

    The objective of our study was to evaluate the clinical application of bilateral high spatial and temporal resolution dynamic contrast-enhanced magnetic resonance imaging (HR DCE-MRI) of the breast at 7 T. Following institutional review board approval 23 patients with a breast lesion (BIRADS 0, 4-5) were included in our prospective study. All patients underwent bilateral HR DCE-MRI of the breast at 7 T (spatial resolution of 0.7 mm 3 voxel size, temporal resolution of 14 s). Two experienced readers (r1, r2) and one less experienced reader (r3) independently assessed lesions according to BI-RADS registered. Image quality, lesion conspicuity and artefacts were graded from 1 to 5. Sensitivity, specificity and diagnostic accuracy were assessed using histopathology as the standard of reference. HR DCE-MRI at 7 T revealed 29 lesions in 23 patients (sensitivity 100 % (19/19); specificity of 90 % (9/10)) resulting in a diagnostic accuracy of 96.6 % (28/29) with an AUC of 0.95. Overall image quality was excellent in the majority of cases (27/29) and examinations were not hampered by artefacts. There was excellent inter-reader agreement for diagnosis and image quality parameters (κ = 0.89-1). Bilateral HR DCE-MRI of the breast at 7 T is feasible with excellent image quality in clinical practice and allows accurate breast cancer diagnosis. (orig.)

  19. Clinical application of bilateral high temporal and spatial resolution dynamic contrast-enhanced magnetic resonance imaging of the breast at 7 T

    Energy Technology Data Exchange (ETDEWEB)

    Pinker, K.; Baltzer, P.; Bernathova, M.; Weber, M.; Leithner, D.; Helbich, T.H. [Medical University Vienna, Department of Biomedical Imaging and Image-guided Therapy, Division of Molecular and Gender Imaging, Waehringer Guertel 18-20, 1090, Vienna (Austria); Bogner, W.; Trattnig, S.; Gruber, S.; Zaric, O. [Medical University Vienna, Department of Biomedical Imaging and Image-guided Therapy, MR Centre of Excellence, Vienna (Austria); Abeyakoon, O. [King' s College, Department of Radiology, London (United Kingdom); Dubsky, P. [Medical University Vienna, Department of Surgery, Vienna (Austria); Bago-Horvath, Z. [Medical University Vienna, Department of Pathology, Vienna (Austria)

    2014-04-15

    The objective of our study was to evaluate the clinical application of bilateral high spatial and temporal resolution dynamic contrast-enhanced magnetic resonance imaging (HR DCE-MRI) of the breast at 7 T. Following institutional review board approval 23 patients with a breast lesion (BIRADS 0, 4-5) were included in our prospective study. All patients underwent bilateral HR DCE-MRI of the breast at 7 T (spatial resolution of 0.7 mm{sup 3} voxel size, temporal resolution of 14 s). Two experienced readers (r1, r2) and one less experienced reader (r3) independently assessed lesions according to BI-RADS registered. Image quality, lesion conspicuity and artefacts were graded from 1 to 5. Sensitivity, specificity and diagnostic accuracy were assessed using histopathology as the standard of reference. HR DCE-MRI at 7 T revealed 29 lesions in 23 patients (sensitivity 100 % (19/19); specificity of 90 % (9/10)) resulting in a diagnostic accuracy of 96.6 % (28/29) with an AUC of 0.95. Overall image quality was excellent in the majority of cases (27/29) and examinations were not hampered by artefacts. There was excellent inter-reader agreement for diagnosis and image quality parameters (κ = 0.89-1). Bilateral HR DCE-MRI of the breast at 7 T is feasible with excellent image quality in clinical practice and allows accurate breast cancer diagnosis. (orig.)

  20. Cortical actin nodes: Their dynamics and recruitment of podosomal proteins as revealed by super-resolution and single-molecule microscopy

    Science.gov (United States)

    Shirai, Yuki M.; Tsunoyama, Taka A.; Hiramoto-Yamaki, Nao; Hirosawa, Koichiro M.; Shibata, Akihiro C. E.; Kondo, Kenichi; Tsurumune, Atsushi; Ishidate, Fumiyoshi; Kusumi, Akihiro

    2017-01-01

    Electron tomography of the plasma membrane (PM) identified several layers of cortical actin meshwork running parallel to the PM cytoplasmic surface throughout the PM. Here, cortical actin structures and dynamics were examined in living cells, using super-resolution microscopy, with (x,y)- and z-resolutions of ~140 and ~400 nm, respectively, and single-molecule imaging. The super-resolution microscopy identified sub-micron-sized actin clusters that appeared identical by both phalloidin post-fixation staining and Lifeact-mGFP expression followed by fixation, and therefore, these actin clusters were named “actin-pl-clusters”. In live cells, the actin-pl-clusters visualized by Lifeact-mGFP linked two or more actin filaments in the fine actin meshwork, acting as a node of the meshwork, and dynamically moved on/along the meshwork in a myosin II-dependent manner. Their formation depended on the Arp2/3 activities, suggesting that the movements could involve both the myosin motor activity and actin polymerization-depolymerization. The actin-pl-clusters differ from the actin nodes/asters found previously after latrunculin treatments, since myosin II and filamin A were not colocalized with the actin-pl-clusters, and the actin-pl-clusters were much smaller than the previously reported nodes/asters. The Lifeact linked to a fluorescently-labeled transmembrane peptide from syntaxin4 (Lifeact-TM) expressed in the PM exhibited temporary immobilization in the PM regions on which actin-pl-clusters and stress fibers were projected, showing that ≥66% of actin-pl-clusters and 89% of stress fibers were located in close proximity (within 3.5 nm) to the PM cytoplasmic surface. Podosome-associated cytoplasmic proteins, Tks4, Tks5, cortactin, and N-WASP, were transiently recruited to actin-pl-clusters, and thus, we propose that actin-pl-clusters also represent “actin podosome-like clusters”. PMID:29190677

  1. A Novel Approach to Contrast-Enhanced Breast Magnetic Resonance Imaging for Screening: High-Resolution Ultrafast Dynamic Imaging

    NARCIS (Netherlands)

    Mann, R.M.; Mus, R.D.M.; Zelst, J. van; Geppert, C.; Karssemeijer, N.; Platel, B.

    2014-01-01

    The use of breast magnetic resonance imaging (MRI) as screening tool has been stalled by high examination costs. Scan protocols have lengthened to optimize specificity. Modern view-sharing sequences now enable ultrafast dynamic whole-breast MRI, allowing much shorter and more cost-effective

  2. Physics and dynamics coupling across scales in the next generation CESM: Meeting the challenge of high resolution. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Larson, Vincent E.

    2015-02-21

    This is a final report for a SciDAC grant supported by BER. The project implemented a novel technique for coupling small-scale dynamics and microphysics into a community climate model. The technique uses subcolumns that are sampled in Monte Carlo fashion from a distribution of subgrid variability. The resulting global simulations show several improvements over the status quo.

  3. Catalytic reforming methods

    Science.gov (United States)

    Tadd, Andrew R; Schwank, Johannes

    2013-05-14

    A catalytic reforming method is disclosed herein. The method includes sequentially supplying a plurality of feedstocks of variable compositions to a reformer. The method further includes adding a respective predetermined co-reactant to each of the plurality of feedstocks to obtain a substantially constant output from the reformer for the plurality of feedstocks. The respective predetermined co-reactant is based on a C/H/O atomic composition for a respective one of the plurality of feedstocks and a predetermined C/H/O atomic composition for the substantially constant output.

  4. High-resolution precipitation data derived from dynamical downscaling using the WRF model for the Heihe River Basin, northwest China

    Science.gov (United States)

    Zhang, Xuezhen; Xiong, Zhe; Zheng, Jingyun; Ge, Quansheng

    2018-02-01

    The community of climate change impact assessments and adaptations research needs regional high-resolution (spatial) meteorological data. This study produced two downscaled precipitation datasets with spatial resolutions of as high as 3 km by 3 km for the Heihe River Basin (HRB) from 2011 to 2014 using the Weather Research and Forecast (WRF) model nested with Final Analysis (FNL) from the National Center for Environmental Prediction (NCEP) and ERA-Interim from the European Centre for Medium-Range Weather Forecasts (ECMWF) (hereafter referred to as FNLexp and ERAexp, respectively). Both of the downscaling simulations generally reproduced the observed spatial patterns of precipitation. However, users should keep in mind that the two downscaled datasets are not exactly the same in terms of observations. In comparison to the remote sensing-based estimation, the FNLexp produced a bias of heavy precipitation centers. In comparison to the ground gauge-based measurements, for the warm season (May to September), the ERAexp produced more precipitation (root-mean-square error (RMSE) = 295.4 mm, across the 43 sites) and more heavy rainfall days, while the FNLexp produced less precipitation (RMSE = 115.6 mm) and less heavy rainfall days. Both the ERAexp and FNLexp produced considerably more precipitation for the cold season (October to April) with RMSE values of 119.5 and 32.2 mm, respectively, and more heavy precipitation days. Along with simulating a higher number of heavy precipitation days, both the FNLexp and ERAexp also simulated stronger extreme precipitation. Sensitivity experiments show that the bias of these simulations is much more sensitive to micro-physical parameterizations than to the spatial resolution of topography data. For the HRB, application of the WSM3 scheme may improve the performance of the WRF model.

  5. High resolution time-intensity recording with synchronized solution delivery system for the human dynamic taste perception.

    Science.gov (United States)

    Goto, Tazuko K; Yeung, Andy Wai Kan; Suen, Justin Long Kiu; Fong, Barry Siu Keung; Ninomiya, Yuzo

    2015-04-30

    Time-intensity sensory evaluation of human taste perception is useful to know the feedback of a taste stimulus from tongue. However, it has not been profiled together with reaction time under the constant stimulating tongue in high time resolution. We first made intra-oral device to deliver taste solution to anterior, lateral and posterior tongue in standardized condition. Second, we developed a time-intensity sensory evaluation meter linked to synchronized taste solution delivery system. Time-intensity profiles were recorded in higher temporal resolution than our past study. Third, we analyzed the corrected taste quality reaction time from raw sensory perception data, and following sensory evaluation profile. The new method acquired taste sensory evaluation data with 1 ms temporal resolution and found the reaction timing was 908 ms, the corrected taste quality reaction time was 712 ms, maximum intensity was 3.47, and corrected time to reach maximum intensity was 1312 ms. The coefficient of variation ranged from 0.007 to 0.236 indicating low variance. Time-intensity sensory evaluation in this study did not sacrifice the feature of raw data. The relative comparison of time-intensity sensory profile among subjects will be available in this system in future study, while it was still difficult to define the absolute value of reaction time. Our method could gather real-time feedback for the time-intensity sensory evaluation of a taste stimulus under the standardized stimulating tongue. This could be useful for establishing database of time-intensity sensory profiles for comparison of delicate taste perceptions. Copyright © 2015 Elsevier B.V. All rights reserved.

  6. Rotational dynamics and coupling of methyl group rotations in methyl fluoride studied by high resolution inelastic neutron scattering.

    Science.gov (United States)

    Kirstein, O; Prager, M; Schneider, G J

    2009-06-07

    Methyl group rotations in methyl fluoride were studied using the high flux backscattering spectrometer SPHERES at FRM-II. The asymmetry and width of the low temperature tunneling peak was used to determine if coupled rotations between neighboring methyl fluoride molecules exist. The temperature dependent broadening of the tunneling peak was used to determine the first librational transition and compared to the temperature dependent shift of the position of the tunneling peak. The results obtained by using inelastic neutron scattering confirm previous models that assume rotational coupling. This is the first neutron backscattering experiment with sub-microeV resolution at energy transfers up to 31 microeV.

  7. High-Spatial- and High-Temporal-Resolution Dynamic Contrast-enhanced MR Breast Imaging with Sweep Imaging with Fourier Transformation: A Pilot Study

    Science.gov (United States)

    Benson, John C.; Idiyatullin, Djaudat; Snyder, Angela L.; Snyder, Carl J.; Hutter, Diane; Everson, Lenore I.; Eberly, Lynn E.; Nelson, Michael T.; Garwood, Michael

    2015-01-01

    Purpose To report the results of sweep imaging with Fourier transformation (SWIFT) magnetic resonance (MR) imaging for diagnostic breast imaging. Materials and Methods Informed consent was obtained from all participants under one of two institutional review board–approved, HIPAA-compliant protocols. Twelve female patients (age range, 19–54 years; mean age, 41.2 years) and eight normal control subjects (age range, 22–56 years; mean age, 43.2 years) enrolled and completed the study from January 28, 2011, to March 5, 2013. Patients had previous lesions that were Breast Imaging Reporting and Data System 4 and 5 based on mammography and/or ultrasonographic imaging. Contrast-enhanced SWIFT imaging was completed by using a 4-T research MR imaging system. Noncontrast studies were completed in the normal control subjects. One of two sized single-breast SWIFT-compatible transceiver coils was used for nine patients and five controls. Three patients and five control subjects used a SWIFT-compatible dual breast coil. Temporal resolution was 5.9–7.5 seconds. Spatial resolution was 1.00 mm isotropic, with later examinations at 0.67 mm isotropic, and dual breast at 1.00 mm or 0.75 mm isotropic resolution. Results Two nonblinded breast radiologists reported SWIFT image findings of normal breast tissue, benign fibroadenomas (six of six lesions), and malignant lesions (10 of 12 lesions) concordant with other imaging modalities and pathologic reports. Two lesions in two patients were not visualized because of coil field of view. The images yielded by SWIFT showed the presence and extent of known breast lesions. Conclusion The SWIFT technique could become an important addition to breast imaging modalities because it provides high spatial resolution at all points during the dynamic contrast-enhanced examination. © RSNA, 2014 PMID:25247405

  8. Projected future vegetation changes for the northwest United States and southwest Canada at a fine spatial resolution using a dynamic global vegetation model.

    Science.gov (United States)

    Shafer, Sarah; Bartlein, Patrick J.; Gray, Elizabeth M.; Pelltier, Richard T.

    2015-01-01

    Future climate change may significantly alter the distributions of many plant taxa. The effects of climate change may be particularly large in mountainous regions where climate can vary significantly with elevation. Understanding potential future vegetation changes in these regions requires methods that can resolve vegetation responses to climate change at fine spatial resolutions. We used LPJ, a dynamic global vegetation model, to assess potential future vegetation changes for a large topographically complex area of the northwest United States and southwest Canada (38.0–58.0°N latitude by 136.6–103.0°W longitude). LPJ is a process-based vegetation model that mechanistically simulates the effect of changing climate and atmospheric CO2 concentrations on vegetation. It was developed and has been mostly applied at spatial resolutions of 10-minutes or coarser. In this study, we used LPJ at a 30-second (~1-km) spatial resolution to simulate potential vegetation changes for 2070–2099. LPJ was run using downscaled future climate simulations from five coupled atmosphere-ocean general circulation models (CCSM3, CGCM3.1(T47), GISS-ER, MIROC3.2(medres), UKMO-HadCM3) produced using the A2 greenhouse gases emissions scenario. Under projected future climate and atmospheric CO2 concentrations, the simulated vegetation changes result in the contraction of alpine, shrub-steppe, and xeric shrub vegetation across the study area and the expansion of woodland and forest vegetation. Large areas of maritime cool forest and cold forest are simulated to persist under projected future conditions. The fine spatial-scale vegetation simulations resolve patterns of vegetation change that are not visible at coarser resolutions and these fine-scale patterns are particularly important for understanding potential future vegetation changes in topographically complex areas.

  9. Projected Future Vegetation Changes for the Northwest United States and Southwest Canada at a Fine Spatial Resolution Using a Dynamic Global Vegetation Model.

    Directory of Open Access Journals (Sweden)

    Sarah L Shafer

    Full Text Available Future climate change may significantly alter the distributions of many plant taxa. The effects of climate change may be particularly large in mountainous regions where climate can vary significantly with elevation. Understanding potential future vegetation changes in these regions requires methods that can resolve vegetation responses to climate change at fine spatial resolutions. We used LPJ, a dynamic global vegetation model, to assess potential future vegetation changes for a large topographically complex area of the northwest United States and southwest Canada (38.0-58.0°N latitude by 136.6-103.0°W longitude. LPJ is a process-based vegetation model that mechanistically simulates the effect of changing climate and atmospheric CO2 concentrations on vegetation. It was developed and has been mostly applied at spatial resolutions of 10-minutes or coarser. In this study, we used LPJ at a 30-second (~1-km spatial resolution to simulate potential vegetation changes for 2070-2099. LPJ was run using downscaled future climate simulations from five coupled atmosphere-ocean general circulation models (CCSM3, CGCM3.1(T47, GISS-ER, MIROC3.2(medres, UKMO-HadCM3 produced using the A2 greenhouse gases emissions scenario. Under projected future climate and atmospheric CO2 concentrations, the simulated vegetation changes result in the contraction of alpine, shrub-steppe, and xeric shrub vegetation across the study area and the expansion of woodland and forest vegetation. Large areas of maritime cool forest and cold forest are simulated to persist under projected future conditions. The fine spatial-scale vegetation simulations resolve patterns of vegetation change that are not visible at coarser resolutions and these fine-scale patterns are particularly important for understanding potential future vegetation changes in topographically complex areas.

  10. Novel Catalytic Membrane Reactors

    Energy Technology Data Exchange (ETDEWEB)

    Stuart Nemser, PhD

    2010-10-01

    There are many industrial catalytic organic reversible reactions with amines or alcohols that have water as one of the products. Many of these reactions are homogeneously catalyzed. In all cases removal of water facilitates the reaction and produces more of the desired chemical product. By shifting the reaction to right we produce more chemical product with little or no additional capital investment. Many of these reactions can also relate to bioprocesses. Given the large number of water-organic compound separations achievable and the ability of the Compact Membrane Systems, Inc. (CMS) perfluoro membranes to withstand these harsh operating conditions, this is an ideal demonstration system for the water-of-reaction removal using a membrane reactor. Enhanced reaction synthesis is consistent with the DOE objective to lower the energy intensity of U.S. industry 25% by 2017 in accord with the Energy Policy Act of 2005 and to improve the United States manufacturing competitiveness. The objective of this program is to develop the platform technology for enhancing homogeneous catalytic chemical syntheses.

  11. Stream water age distributions controlled by storage dynamics and nonlinear hydrologic connectivity: Modeling with high‐resolution isotope data

    Science.gov (United States)

    Birkel, C.; Geris, J.; Dick, J.; Tunaley, C.; Tetzlaff, D.

    2015-01-01

    Abstract To assess the influence of storage dynamics and nonlinearities in hydrological connectivity on time‐variant stream water ages, we used a new long‐term record of daily isotope measurements in precipitation and streamflow to calibrate and test a parsimonious tracer‐aided runoff model. This can track tracers and the ages of water fluxes through and between conceptual stores in steeper hillslopes, dynamically saturated riparian peatlands, and deeper groundwater; these represent the main landscape units involved in runoff generation. Storage volumes are largest in groundwater and on the hillslopes, though most dynamic mixing occurs in the smaller stores in riparian peat. Both streamflow and isotope variations are generally well captured by the model, and the simulated storage and tracer dynamics in the main landscape units are consistent with independent measurements. The model predicts that the average age of stream water is ∼1.8 years. On a daily basis, this varies between ∼1 month in storm events, when younger waters draining the hillslope and riparian peatland dominates, to around 4 years in dry periods when groundwater sustains flow. This variability reflects the integration of differently aged water fluxes from the main landscape units and their mixing in riparian wetlands. The connectivity between these spatial units varies in a nonlinear way with storage that depends upon precipitation characteristics and antecedent conditions. This, in turn, determines the spatial distribution of flow paths and the integration of their contrasting nonstationary ages. This approach is well suited for constraining process‐based modeling in a range of northern temperate and boreal environments. PMID:27478255

  12. Stream water age distributions controlled by storage dynamics and nonlinear hydrologic connectivity: Modeling with high-resolution isotope data.

    Science.gov (United States)

    Soulsby, C; Birkel, C; Geris, J; Dick, J; Tunaley, C; Tetzlaff, D

    2015-09-01

    To assess the influence of storage dynamics and nonlinearities in hydrological connectivity on time-variant stream water ages, we used a new long-term record of daily isotope measurements in precipitation and streamflow to calibrate and test a parsimonious tracer-aided runoff model. This can track tracers and the ages of water fluxes through and between conceptual stores in steeper hillslopes, dynamically saturated riparian peatlands, and deeper groundwater; these represent the main landscape units involved in runoff generation. Storage volumes are largest in groundwater and on the hillslopes, though most dynamic mixing occurs in the smaller stores in riparian peat. Both streamflow and isotope variations are generally well captured by the model, and the simulated storage and tracer dynamics in the main landscape units are consistent with independent measurements. The model predicts that the average age of stream water is ∼1.8 years. On a daily basis, this varies between ∼1 month in storm events, when younger waters draining the hillslope and riparian peatland dominates, to around 4 years in dry periods when groundwater sustains flow. This variability reflects the integration of differently aged water fluxes from the main landscape units and their mixing in riparian wetlands. The connectivity between these spatial units varies in a nonlinear way with storage that depends upon precipitation characteristics and antecedent conditions. This, in turn, determines the spatial distribution of flow paths and the integration of their contrasting nonstationary ages. This approach is well suited for constraining process-based modeling in a range of northern temperate and boreal environments.

  13. From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics.

    Science.gov (United States)

    Kreis, Karsten; Kremer, Kurt; Potestio, Raffaello; Tuckerman, Mark E

    2017-12-28

    Path integral-based methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical simulations. To reduce this numerical effort, we recently proposed a method, based on a rigorous Hamiltonian formulation, which restricts the quantum modeling to a small but relevant spatial region within a larger reservoir where particles are treated classically. In this work, we extend this idea and show how it can be implemented along with state-of-the-art path integral simulation techniques, including path-integral molecular dynamics, which allows for the calculation of quantum statistical properties, and ring-polymer and centroid molecular dynamics, which allow the calculation of approximate quantum dynamical properties. To this end, we derive a new integration algorithm that also makes use of multiple time-stepping. The scheme is validated via adaptive classical-path-integral simulations of liquid water. Potential applications of the proposed multiresolution method are diverse and include efficient quantum simulations of interfaces as well as complex biomolecular systems such as membranes and proteins.

  14. From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics

    Science.gov (United States)

    Kreis, Karsten; Kremer, Kurt; Potestio, Raffaello; Tuckerman, Mark E.

    2017-12-01

    Path integral-based methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical simulations. To reduce this numerical effort, we recently proposed a method, based on a rigorous Hamiltonian formulation, which restricts the quantum modeling to a small but relevant spatial region within a larger reservoir where particles are treated classically. In this work, we extend this idea and show how it can be implemented along with state-of-the-art path integral simulation techniques, including path-integral molecular dynamics, which allows for the calculation of quantum statistical properties, and ring-polymer and centroid molecular dynamics, which allow the calculation of approximate quantum dynamical properties. To this end, we derive a new integration algorithm that also makes use of multiple time-stepping. The scheme is validated via adaptive classical-path-integral simulations of liquid water. Potential applications of the proposed multiresolution method are diverse and include efficient quantum simulations of interfaces as well as complex biomolecular systems such as membranes and proteins.

  15. Dynamic high-resolution ultrasound of intrinsic and extrinsic ligaments of the wrist: How to make it simple

    International Nuclear Information System (INIS)

    Gitto, Salvatore; Messina, Carmelo; Mauri, Giovanni; Aliprandi, Alberto; Sardanelli, Francesco; Sconfienza, Luca Maria

    2017-01-01

    Highlights: • US allows for rapid, cost-effective, and non-invasive assessment of wrist ligaments. • Knowledge of landmarks and dynamic manoeuvres is basic for a systematic examination. • A sequential approach is effective, timesaving and feasible in clinical practice. - Abstract: Wrist ligaments are crucial structures for the maintenance of carpal stability. They are classified into extrinsic ligaments, connecting the carpus with the forearm bones or distal radioulnar ligaments, and intrinsic ligaments, entirely situated within the carpus. Lesions of intrinsic and extrinsic ligaments of the wrist have been demonstrated to occur largely, mostly in patients with history of trauma and carpal instability, or rheumatoid arthritis. Ultrasound allows for rapid, cost-effective, non-invasive and dynamic evaluation of the wrist, and may represent a valuable diagnostic tool. Although promising results have been published, ultrasound of wrist ligaments is not performed in routine clinical practice, maybe due to its technical feasibility regarded as quite complex. This review article aims to enlighten readers about the normal sonographic appearance of intrinsic and extrinsic carpal ligaments, and describe a systematic approach for their sonographic assessment with detailed anatomic landmarks, dynamic manoeuvres and scanning technique.

  16. Dynamic high-resolution ultrasound of intrinsic and extrinsic ligaments of the wrist: How to make it simple

    Energy Technology Data Exchange (ETDEWEB)

    Gitto, Salvatore, E-mail: sal.gitto@gmail.com [Scuola di Specializzazione in Radiodiagnostica, Università degli Studi di Milano, Via Festa del Perdono 7, 20122 Milano (Italy); Messina, Carmelo [Scuola di Specializzazione in Radiodiagnostica, Università degli Studi di Milano, Via Festa del Perdono 7, 20122 Milano (Italy); Mauri, Giovanni [Servizio di Radiologia, IRCCS Policlinico San Donato, Via Morandi 30, 20097 San Donato Milanese (Italy); Dipartimento di Radiologia Interventistica, Istituto Europeo di Oncologia, Via Ripamonti 435, 20141 Milano (Italy); Aliprandi, Alberto [Servizio di Radiologia, IRCCS Policlinico San Donato, Via Morandi 30, 20097 San Donato Milanese (Italy); Sardanelli, Francesco [Servizio di Radiologia, IRCCS Policlinico San Donato, Via Morandi 30, 20097 San Donato Milanese (Italy); Dipartimento di Scienze Biomediche per la Salute, Università degli Studi di Milano, Via Pascal 36, 20133 Milano (Italy); Sconfienza, Luca Maria [Dipartimento di Scienze Biomediche per la Salute, Università degli Studi di Milano, Via Pascal 36, 20133 Milano (Italy); Unità Operativa di Radiologia/Diagnostica per Immagini con Servizio di Radiologia Interventistica, IRCCS Istituto Ortopedico Galeazzi, Via Riccardo Galeazzi 4, 20161 Milano (Italy)

    2017-02-15

    Highlights: • US allows for rapid, cost-effective, and non-invasive assessment of wrist ligaments. • Knowledge of landmarks and dynamic manoeuvres is basic for a systematic examination. • A sequential approach is effective, timesaving and feasible in clinical practice. - Abstract: Wrist ligaments are crucial structures for the maintenance of carpal stability. They are classified into extrinsic ligaments, connecting the carpus with the forearm bones or distal radioulnar ligaments, and intrinsic ligaments, entirely situated within the carpus. Lesions of intrinsic and extrinsic ligaments of the wrist have been demonstrated to occur largely, mostly in patients with history of trauma and carpal instability, or rheumatoid arthritis. Ultrasound allows for rapid, cost-effective, non-invasive and dynamic evaluation of the wrist, and may represent a valuable diagnostic tool. Although promising results have been published, ultrasound of wrist ligaments is not performed in routine clinical practice, maybe due to its technical feasibility regarded as quite complex. This review article aims to enlighten readers about the normal sonographic appearance of intrinsic and extrinsic carpal ligaments, and describe a systematic approach for their sonographic assessment with detailed anatomic landmarks, dynamic manoeuvres and scanning technique.

  17. Kinetic Parameters of Non-Isothermal Thermogravimetric Non-Catalytic and Catalytic Pyrolysis of Empty Fruit Bunch with Alumina by Kissinger and Ozawa Methods

    Science.gov (United States)

    Rahayu Mohamed, Alina; Li, Nurfahani; Sohaimi, Khairunissa Syairah Ahmad; Izzati Iberahim, Nur; Munirah Rohaizad, Nor; Hamzah, Rosniza

    2018-03-01

    The non-isothermal thermogravimetric non-catalytic and catalytic empty fruit bunch (EFB) pyrolysis with alumina were performed at different heating rates of 10, 15, 20, 25, 30 and 40 K/min under nitrogen atmosphere at a flow rate of 100 ml/min under dynamic conditions from 301 K to 1273 K. The activation energy were calculated based on Kissinger and Ozawa methods. Both reactions followed first order reactions. By Kissinger method, the activation energy and Ln A values for non-catalytic and catalytic EFB pyrolysis with alumina were 188.69 kJ mol-1 and 201.67 kJ/mol respectively. By Ozawa method, the activation energy values for non-catalytic and catalytic EFB pyrolysis with alumina were 189.13 kJ/mol and 201.44 kJ/mol respectively. The presence of catalyst increased the activation energy values for EFB pyrolysis as calculated by Kissinger and Ozawa methods.

  18. Monitoring tropical debris-covered glacier dynamics from high-resolution unmanned aerial vehicle photogrammetry, Cordillera Blanca, Peru

    Science.gov (United States)

    Wigmore, Oliver; Mark, Bryan

    2017-11-01

    The glaciers of the Cordillera Blanca, Peru, are rapidly retreating and thinning as a result of climate change, altering the timing, quantity and quality of water available to downstream users. Furthermore, increases in the number and size of proglacial lakes associated with these melting glaciers is increasing potential exposure to glacier lake outburst floods (GLOFs). Understanding how these glaciers are changing and their connection to proglacial lake systems is thus of critical importance. Most satellite data are too coarse for studying small mountain glaciers and are often affected by cloud cover, while traditional airborne photogrammetry and lidar are costly. Recent developments have made unmanned aerial vehicles (UAVs) a viable and potentially transformative method for studying glacier change at high spatial resolution, on demand and at relatively low cost.Using a custom designed hexacopter built for high-altitude (4000-6000 m a. s. l. ) operation, we completed repeat aerial surveys (2014 and 2015) of the debris-covered Llaca Glacier tongue and proglacial lake system. High-resolution orthomosaics (5 cm) and digital elevation models (DEMs) (10 cm) were produced and their accuracy assessed. Analysis of these datasets reveals highly heterogeneous patterns of glacier change. The most rapid areas of ice loss were associated with exposed ice cliffs and meltwater ponds on the glacier surface. Considerable subsidence and low surface velocities were also measured on the sediments within the pro-glacial lake, indicating the presence of extensive regions of buried ice and continued connection to the glacier tongue. Only limited horizontal retreat of the glacier tongue was observed, indicating that measurements of changes in aerial extent alone are inadequate for monitoring changes in glacier ice quantity.

  19. Monitoring tropical debris-covered glacier dynamics from high-resolution unmanned aerial vehicle photogrammetry, Cordillera Blanca, Peru

    Directory of Open Access Journals (Sweden)

    O. Wigmore

    2017-11-01

    Full Text Available The glaciers of the Cordillera Blanca, Peru, are rapidly retreating and thinning as a result of climate change, altering the timing, quantity and quality of water available to downstream users. Furthermore, increases in the number and size of proglacial lakes associated with these melting glaciers is increasing potential exposure to glacier lake outburst floods (GLOFs. Understanding how these glaciers are changing and their connection to proglacial lake systems is thus of critical importance. Most satellite data are too coarse for studying small mountain glaciers and are often affected by cloud cover, while traditional airborne photogrammetry and lidar are costly. Recent developments have made unmanned aerial vehicles (UAVs a viable and potentially transformative method for studying glacier change at high spatial resolution, on demand and at relatively low cost.Using a custom designed hexacopter built for high-altitude (4000–6000 m a. s. l.  operation, we completed repeat aerial surveys (2014 and 2015 of the debris-covered Llaca Glacier tongue and proglacial lake system. High-resolution orthomosaics (5 cm and digital elevation models (DEMs (10 cm were produced and their accuracy assessed. Analysis of these datasets reveals highly heterogeneous patterns of glacier change. The most rapid areas of ice loss were associated with exposed ice cliffs and meltwater ponds on the glacier surface. Considerable subsidence and low surface velocities were also measured on the sediments within the pro-glacial lake, indicating the presence of extensive regions of buried ice and continued connection to the glacier tongue. Only limited horizontal retreat of the glacier tongue was observed, indicating that measurements of changes in aerial extent alone are inadequate for monitoring changes in glacier ice quantity.

  20. SU-F-I-16: Short Breast MRI with High-Resolution T2-Weighted and Dynamic Contrast Enhanced T1-Weighted Images

    Energy Technology Data Exchange (ETDEWEB)

    Ma, J; Son, J; Arun, B; Hazle, J; Hwang, K; Madewell, J; Yang, W; Dogan, B [UT MD Anderson Cancer Center, Houston, TX (United States); Wang, K; Bayram, E [GE Healthcare Technologies, Waukesha, Wisconsin (United States)

    2016-06-15

    Purpose: To develop and demonstrate a short breast (sb) MRI protocol that acquires both T2-weighted and dynamic contrast-enhanced T1-weighted images in approximately ten minutes. Methods: The sb-MRI protocol consists of two novel pulse sequences. The first is a flexible fast spin-echo triple-echo Dixon (FTED) sequence for high-resolution fat-suppressed T2-weighted imaging, and the second is a 3D fast dual-echo spoiled gradient sequence (FLEX) for volumetric fat-suppressed T1-weighted imaging before and post contrast agent injection. The flexible FTED sequence replaces each single readout during every echo-spacing period of FSE with three fast-switching bipolar readouts to produce three raw images in a single acquisition. These three raw images are then post-processed using a Dixon algorithm to generate separate water-only and fat-only images. The FLEX sequence acquires two echoes using dual-echo readout after each RF excitation and the corresponding images are post-processed using a similar Dixon algorithm to yield water-only and fat-only images. The sb-MRI protocol was implemented on a 3T MRI scanner and used for patients who had undergone concurrent clinical MRI for breast cancer screening. Results: With the same scan parameters (eg, spatial coverage, field of view, spatial and temporal resolution) as the clinical protocol, the total scan-time of the sb-MRI protocol (including the localizer, bilateral T2-weighted, and dynamic contrast-enhanced T1-weighted images) was 11 minutes. In comparison, the clinical breast MRI protocol took 43 minutes. Uniform fat suppression and high image quality were consistently achieved by sb-MRI. Conclusion: We demonstrated a sb-MRI protocol comprising both T2-weighted and dynamic contrast-enhanced T1-weighted images can be performed in approximately ten minutes. The spatial and temporal resolution of the images easily satisfies the current breast MRI accreditation guidelines by the American College of Radiology. The protocol has the

  1. Genome-wide chromatin mapping with size resolution reveals a dynamic sub-nucleosomal landscape in Arabidopsis.

    Science.gov (United States)

    Pass, Daniel Antony; Sornay, Emily; Marchbank, Angela; Crawford, Margaret R; Paszkiewicz, Konrad; Kent, Nicholas A; Murray, James A H

    2017-09-01

    All eukaryotic genomes are packaged as chromatin, with DNA interlaced with both regularly patterned nucleosomes and sub-nucleosomal-sized protein structures such as mobile and labile transcription factors (TF) and initiation complexes, together forming a dynamic chromatin landscape. Whilst details of nucleosome position in Arabidopsis have been previously analysed, there is less understanding of their relationship to more dynamic sub-nucleosomal particles (subNSPs) defined as protected regions shorter than the ~150bp typical of nucleosomes. The genome-wide profile of these subNSPs has not been previously analysed in plants and this study investigates the relationship of dynamic bound particles with transcriptional control. Here we combine differential micrococcal nuclease (MNase) digestion and a modified paired-end sequencing protocol to reveal the chromatin structure landscape of Arabidopsis cells across a wide particle size range. Linking this data to RNAseq expression analysis provides detailed insight into the relationship of identified DNA-bound particles with transcriptional activity. The use of differential digestion reveals sensitive positions, including a labile -1 nucleosome positioned upstream of the transcription start site (TSS) of active genes. We investigated the response of the chromatin landscape to changes in environmental conditions using light and dark growth, given the large transcriptional changes resulting from this simple alteration. The resulting shifts in the suites of expressed and repressed genes show little correspondence to changes in nucleosome positioning, but led to significant alterations in the profile of subNSPs upstream of TSS both globally and locally. We examined previously mapped positions for the TFs PIF3, PIF4 and CCA1, which regulate light responses, and found that changes in subNSPs co-localized with these binding sites. This small particle structure is detected only under low levels of MNase digestion and is lost on more

  2. Catalytic Antibodies: Concept and Promise

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 12; Issue 11. Catalytic Antibodies: Concept and Promise. Desirazu N Rao Bharath Wootla. General Article Volume 12 Issue ... Keywords. Catalytic antibodies; abzymes; hybridome technology; Diels– Alder reaction; Michaelis– Menten kinetics; Factor VIII.

  3. Dynamics of Prochlorococcus and Synechococcus at Station ALOHA Revealed through Flow Cytometry and High-Resolution Vertical Sampling

    Directory of Open Access Journals (Sweden)

    Ger J. van den Engh

    2017-11-01

    Full Text Available The fluorescence and scattering properties of Prochlorococcus and Synechococcus at Station ALOHA as measured by flow cytometry (termed the FCM phenotype vary with depth and over a variety of time scales. The variation in FCM phenotypes may reflect population selection or physiological acclimation to local conditions. Observations before, during, and after a storm with deep water mixing show a short-term homogenization of the FCM phenotypes with depth, followed by a return to the stable pattern over the time span of a few days. These dynamics indicate that, within the upper mixed-layer, the FCM phenotype distribution represents acclimation to ambient light. The populations in the pycnocline (around 100 m and below, remain stable and are invariant with light conditions. In samples where both cyanobacteria coexist, fluorescence properties of Prochlorococcus and Synechococcus are tightly correlated providing further evidence that FCM phenotype variability is caused by a common environmental factor or factors. Measurements of the dynamics of FCM phenotypes provide insights into phytoplankton physiology and adaptation. Alternatively, FCM phenotype census of a water mass may provide information about its origin and illumination history.

  4. Vibration-rotation alchemy in acetylene (12C2H2), ? at low vibrational excitation: from high resolution spectroscopy to fast intramolecular dynamics

    Science.gov (United States)

    Perry, David S.; Miller, Anthony; Amyay, Badr; Fayt, André; Herman, Michel

    2010-04-01

    The link between energy-resolved spectra and time-resolved dynamics is explored quantitatively for acetylene (12C2H2), ? with up to 8600 cm-1 of vibrational energy. This comparison is based on the extensive and reliable knowledge of the vibration-rotation energy levels and on the model Hamiltonian used to fit them to high precision [B. Amyay, S. Robert, M. Herman, A. Fayt, B. Raghavendra, A. Moudens, J. Thiévin, B. Rowe, and R. Georges, J. Chem. Phys. 131, 114301 (2009)]. Simulated intensity borrowing features in high resolution absorption spectra and predicted survival probabilities in intramolecular vibrational redistribution (IVR) are first investigated for the v 4 + v 5 and v 3 bright states, for J = 2, 30 and 100. The dependence of the results on the rotational quantum number and on the choice of vibrational bright state reflects the interplay of three kinds of off-diagonal resonances: anharmonic, rotational l-type, and Coriolis. The dynamical quantities used to characterize the calculated time-dependent dynamics are the dilution factor φ d, the IVR lifetime τ IVR , and the recurrence time τ rec. For the two bright states v 3 + 2v 4 and 7v 4, the collisionless dynamics for thermally averaged rotational distributions at T = 27, 270 and 500 K were calculated from the available spectroscopic data. For the 7v 4 bright state, an apparent irreversible decay of is found. In all cases, the model Hamiltonian allows a detailed calculation of the energy flow among all of the coupled zeroth-order vibration-rotation states.

  5. Catalytic interface erosion

    International Nuclear Information System (INIS)

    Meng, H.; Cohen, E.G.D.

    1995-01-01

    We study interface erosion processes: catalytic erosions. We present two cases. (1) The erosion of a completely occupied lattice by one single moving particle starting from somewhere inside the lattice, considering deterministic as well as probabilistic erosion rules. In the latter case, the eroded regions appear to have interfaces with continuously tunable fractal dimensions. (2) The kinetic roughening of an initially flat surface, where ballistic or diffusion-limited particles, which remain intact themselves, erode the surface coming from the outside, using the same erosion rules as in (1). Many features resembling realistic interfaces, for example, islands and inlets, are generated. The dependence of the surface width on the system size is due to both the erosion mechanism and the way particles move before reaching the surface

  6. Catalytic detritiation of water

    International Nuclear Information System (INIS)

    Rogers, M.L.; Lamberger, P.H.; Ellis, R.E.; Mills, T.K.

    1977-01-01

    A pilot-scale system has been used at Mound Laboratory to investigate the catalytic detritiation of water. A hydrophobic, precious metal catalyst is used to promote the exchange of tritium between liquid water and gaseous hydrogen at 60 0 C. Two columns are used, each 7.5 m long by 2.5 cm ID and packed with catalyst. Water flow is 5-10 cm 3 /min and countercurrent hydrogen flow is 9,000-12,000 cm 3 /min. The equipment, except for the columns, is housed in an inert atmosphere glovebox and is computer controlled. The hydrogen is obtained by electrolysis of a portion of the water stream. Enriched gaseous tritium is withdrawn for further enrichment. A description of the system is included along with an outline of its operation. Recent experimental data are discussed

  7. Dynamic Cluster Analysis: An Unbiased Method for Identifying A+2 Element Containing Compounds in Liquid Chromatographic High-Resolution TOF Mass Spectrometric Data

    DEFF Research Database (Denmark)

    Andersen, Aaron John Christian; Hansen, Per Juel; Jørgensen, Kevin

    2016-01-01

    Dynamic Cluster Analysis (DCA) is an automated, unbiased technique which can identify Cl, Br, S, and other A+2 element containing metabolites in liquid chromatographic high resolution mass spectrometric data. DCA is based on three features, primarily the previously unutilised A+1 to A+2 isotope...... cluster spacing which is a strong classifier in itself, but improved with the addition of the monoisotopic mass, and the well-known A:A+2 intensity ratio. Utilizing only the A+1 to A+2 isotope cluster spacing and the monoisotopic mass it was possible to filter a chromatogram for metabolites which contain...... Cl, Br, and S. Screening simulated isotope patterns of the Antibase Natural Products Database it was determined that the A+1 to A+2 isotope cluster spacing can be used to correctly classify 97.4% of molecular formulas containing these elements, only misclassifying a few metabolites which were either...

  8. Constraining the dynamics of the water budget at high spatial resolution in the world's water towers using models and remote sensing data; Snake River Basin, USA

    Science.gov (United States)

    Watson, K. A.; Masarik, M. T.; Flores, A. N.

    2016-12-01

    Mountainous, snow-dominated basins are often referred to as the water towers of the world because they store precipitation in seasonal snowpacks, which gradually melt and provide water supplies to downstream communities. Yet significant uncertainties remain in terms of quantifying the stores and fluxes of water in these regions as well as the associated energy exchanges. Constraining these stores and fluxes is crucial for advancing process understanding and managing these water resources in a changing climate. Remote sensing data are particularly important to these efforts due to the remoteness of these landscapes and high spatial variability in water budget components. We have developed a high resolution regional climate dataset extending from 1986 to the present for the Snake River Basin in the northwestern USA. The Snake River Basin is the largest tributary of the Columbia River by volume and a critically important basin for regional economies and communities. The core of the dataset was developed using a regional climate model, forced by reanalysis data. Specifically the Weather Research and Forecasting (WRF) model was used to dynamically downscale the North American Regional Reanalysis (NARR) over the region at 3 km horizontal resolution for the period of interest. A suite of satellite remote sensing products provide independent, albeit uncertain, constraint on a number of components of the water and energy budgets for the region across a range of spatial and temporal scales. For example, GRACE data are used to constrain basinwide terrestrial water storage and MODIS products are used to constrain the spatial and temporal evolution of evapotranspiration and snow cover. The joint use of both models and remote sensing products allows for both better understanding of water cycle dynamics and associated hydrometeorologic processes, and identification of limitations in both the remote sensing products and regional climate simulations.

  9. Catalytic Combustion of Gasified Waste

    Energy Technology Data Exchange (ETDEWEB)

    Kusar, Henrik

    2003-09-01

    This thesis concerns catalytic combustion for gas turbine application using a low heating-value (LHV) gas, derived from gasified waste. The main research in catalytic combustion focuses on methane as fuel, but an increasing interest is directed towards catalytic combustion of LHV fuels. This thesis shows that it is possible to catalytically combust a LHV gas and to oxidize fuel-bound nitrogen (NH{sub 3}) directly into N{sub 2} without forming NO{sub x} The first part of the thesis gives a background to the system. It defines waste, shortly describes gasification and more thoroughly catalytic combustion. The second part of the present thesis, paper I, concerns the development and testing of potential catalysts for catalytic combustion of LHV gases. The objective of this work was to investigate the possibility to use a stable metal oxide instead of noble metals as ignition catalyst and at the same time reduce the formation of NO{sub x} In paper II pilot-scale tests were carried out to prove the potential of catalytic combustion using real gasified waste and to compare with the results obtained in laboratory scale using a synthetic gas simulating gasified waste. In paper III, selective catalytic oxidation for decreasing the NO{sub x} formation from fuel-bound nitrogen was examined using two different approaches: fuel-lean and fuel-rich conditions. Finally, the last part of the thesis deals with deactivation of catalysts. The various deactivation processes which may affect high-temperature catalytic combustion are reviewed in paper IV. In paper V the poisoning effect of low amounts of sulfur was studied; various metal oxides as well as supported palladium and platinum catalysts were used as catalysts for combustion of a synthetic gas. In conclusion, with the results obtained in this thesis it would be possible to compose a working catalytic system for gas turbine application using a LHV gas.

  10. Computational fluid dynamics of cerebral aneurysm coiling using high-resolution and high-energy synchrotron X-ray microtomography: comparison with the homogeneous porous medium approach.

    Science.gov (United States)

    Levitt, Michael R; Barbour, Michael C; Rolland du Roscoat, Sabine; Geindreau, Christian; Chivukula, Venkat K; McGah, Patrick M; Nerva, John D; Morton, Ryan P; Kim, Louis J; Aliseda, Alberto

    2017-08-01

    Computational modeling of intracranial aneurysms provides insights into the influence of hemodynamics on aneurysm growth, rupture, and treatment outcome. Standard modeling of coiled aneurysms simplifies the complex geometry of the coil mass into a homogeneous porous medium that fills the aneurysmal sac. We compare hemodynamics of coiled aneurysms modeled from high-resolution imaging with those from the same aneurysms modeled following the standard technique, in an effort to characterize sources of error from the simplified model. Physical models of two unruptured aneurysms were created using three-dimensional printing. The models were treated with coil embolization using the same coils as those used in actual patient treatment and then scanned by synchrotron X-ray microtomography to obtain high-resolution imaging of the coil mass. Computational modeling of each aneurysm was performed using patient-specific boundary conditions. The coils were modeled using the simplified porous medium or by incorporating the X-ray imaged coil surface, and the differences in hemodynamic variables were assessed. X-ray microtomographic imaging of coils and incorporation into computational models were successful for both aneurysms. Porous medium calculations of coiled aneurysm hemodynamics overestimated intra-aneurysmal flow, underestimated oscillatory shear index and viscous dissipation, and over- or underpredicted wall shear stress (WSS) and WSS gradient compared with X-ray-based coiled computational fluid dynamics models. Computational modeling of coiled intracranial aneurysms using the porous medium approach may inaccurately estimate key hemodynamic variables compared with models incorporating high-resolution synchrotron X-ray microtomographic imaging of complex aneurysm coil geometry. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/.

  11. Early smoking-induced lung lesions in asymptomatic subjects. Correlations between high resolution dynamic CT and pulmonary function testing

    International Nuclear Information System (INIS)

    Spaggiari, Enrica; Zompadori, Maurizio; Bna', Claudio; Ormitti, Francesca; Svaerzellati, Nicola; Rabaiotti, Enrico; Verduri, Alessia; Chetta, Alfredo

    2005-01-01

    Purpose: To evaluate the prevalence and significance of the pathological effects of cigarette smoking on the lung and the sensitivity of high-resolution CT (HRCT) in the recognition of early smoking-induced lesions in asymptomatic former of current smokers. Materials and methods: We performed a prospective and consecutive analysis of 36 volunteers (16 males, 20 females), 10 non-smokers (3 males, 7 females) and 26 smokers (13 males, 13 females / 17 current smokers; 9 former smokers), all asymptomatic and with normal respiratory flows. These subjects underwent lung function testing and HRCT, after providing written informed consent for the study. The HRCT scans were obtained at three pre-selected levels (aortic arch, tracheal carina and venous hilum). The same scans were obtained in post-expiration phase. At the level of the apical segmental bronchus of the right upper lobe, we measured on the monitor wall thickening, and the total and internal diameters using the techniques reported in literature. Each study was independently evaluated by two radiologists that were blinded to all clinical and functional data: they also evaluated the presence, prevalence and type of emphysema, areas of patchy hyperlucency and oligoemia in the inspiration phase and areas of expiratory air trapping. The extension was evaluated with the visual score method. The data obtained were analysed with the Windows SPSS package for statistical analysis. Results: The two groups (non smokers and smokers) showed significant differences in some functional tests such as FEV1 (p [it

  12. High-resolution high-speed dynamic mechanical spectroscopy of cells and other soft materials with the help of atomic force microscopy.

    Science.gov (United States)

    Dokukin, M; Sokolov, I

    2015-07-28

    Dynamic mechanical spectroscopy (DMS), which allows measuring frequency-dependent viscoelastic properties, is important to study soft materials, tissues, biomaterials, polymers. However, the existing DMS techniques (nanoindentation) have limited resolution when used on soft materials, preventing them from being used to study mechanics at the nanoscale. The nanoindenters are not capable of measuring cells, nanointerfaces of composite materials. Here we present a highly accurate DMS modality, which is a combination of three different methods: quantitative nanoindentation (nanoDMA), gentle force and fast response of atomic force microscopy (AFM), and Fourier transform (FT) spectroscopy. This new spectroscopy (which we suggest to call FT-nanoDMA) is fast and sensitive enough to allow DMS imaging of nanointerfaces, single cells, while attaining about 100x improvements on polymers in both spatial (to 10-70 nm) and temporal resolution (to 0.7 s/pixel) compared to the current art. Multiple frequencies are measured simultaneously. The use of 10 frequencies are demonstrated here (up to 300 Hz which is a rather relevant range for biological materials and polymers, in both ambient conditions and liquid). The method is quantitatively verified on known polymers and demonstrated on cells and polymers blends. Analysis shows that FT-nanoDMA is highly quantitative. The FT-nanoDMA spectroscopy can easily be implemented in the existing AFMs.

  13. High resolution polarimeter-interferometer system for fast equilibrium dynamics and MHD instability studies on Joint-TEXT tokamak (invited)a)

    Science.gov (United States)

    Chen, J.; Zhuang, G.; Li, Q.; Liu, Y.; Gao, L.; Zhou, Y. N.; Jian, X.; Xiong, C. Y.; Wang, Z. J.; Brower, D. L.; Ding, W. X.

    2014-11-01

    A high-performance Faraday-effect polarimeter-interferometer system has been developed for the J-TEXT tokamak. This system has time response up to 1 μs, phase resolution perturbations associated with intrinsic Magneto-Hydro-Dynamic (MHD) instabilities and external coil-induced Resonant Magnetic Perturbations (RMP). The 3-wave technique, in which the line-integrated Faraday angle and electron density are measured simultaneously by three laser beams with specific polarizations and frequency offsets, is used. In order to achieve optimum resolution, three frequency-stabilized HCOOH lasers (694 GHz, >35 mW per cavity) and sensitive Planar Schottky Diode mixers are used, providing stable intermediate-frequency signals (0.5-3 MHz) with S/N > 50. The collinear R- and L-wave probe beams, which propagate through the plasma poloidal cross section (a = 0.25-0.27 m) vertically, are expanded using parabolic mirrors to cover the entire plasma column. Sources of systematic errors, e.g., stemming from mechanical vibration, beam non-collinearity, and beam polarization distortion are individually examined and minimized to ensure measurement accuracy. Simultaneous density and Faraday measurements have been successfully achieved for 14 chords. Based on measurements, temporal evolution of safety factor profile, current density profile, and electron density profile are resolved. Core magnetic and density perturbations associated with MHD tearing instabilities are clearly detected. Effects of non-axisymmetric 3D RMP in ohmically heated plasmas are directly observed by polarimetry for the first time.

  14. Hydrological application of the INCA model with varying spatial resolution and nitrogen dynamics in a northern river basin

    Directory of Open Access Journals (Sweden)

    K. Rankinen

    2002-01-01

    Full Text Available As a first step in applying the Integrated Nitrogen model for CAtchments (INCA to the Simojoki river basin (3160 km2, this paper focuses on calibration of the hydrological part of the model and nitrogen (N dynamics in the river during the 1980s and 1990s. The model application utilised the GIS land-use and forest classification of Finland together with a recent forest inventory based on remote sensing. In the INCA model, the Hydrologically Effective Rainfall (HER is used to drive the water flow and N fluxes through the catchment system. HER was derived from the Watershed Simulation and Forecast System (WSFS. The basic component of the WSFS is a conceptual hydrological model which simulates runoff using precipitation, potential evapotranspiration and temperature data as inputs. Spatially uniform, lumped input data were calculated for the whole river basin and spatially semi-distributed input data were calculated for each of the nine sub-basins. When comparing discharges simulated by the INCA model with observed values, a better fit was obtained with the semi-distributed data than with the spatially uniform data (R2 0.78 v. 0.70 at Hosionkoski and 0.88 v. 0.78 at the river outlet. The timing of flow peaks was simulated rather well with both approaches, although the semi-distributed input data gave a more realistic simulation of low flow periods and the magnitude of spring flow peaks. The river basin has a relatively closed N cycle with low input and output fluxes of inorganic N. During 1982-2000, the average total N flux to the sea was 715 tonnes yr–1, of which 6% was NH4-N, 14% NO3-N, and 80% organic N. Annual variation in river flow and the concentrations of major N fractions in river water, and factors affecting this variation are discussed. Keywords: northern river basin, nitrogen, forest management, hydrology, dynamic modelling, semi-distributed modelling

  15. Plasma-catalytic reforming of liquid hydrocarbons

    International Nuclear Information System (INIS)

    Nedybaliuk, O.A.; Chernyak, V.Ya; Kolgan, V.V.; Iukhymenko, V.V.; Solomenko, O.V.; Fedirchyk, I.I.; Martysh, E.V.; Demchina, V.P.; Klochok, N.V.; Dragnev, S.V.

    2015-01-01

    The series of experiments studying the plasma-catalytic reforming of liquid hydrocarbons was carried out. The dynamic plasma-liquid system based on a low-power rotating gliding arc with solid electrodes was used for the investigation of liquid hydrocarbons reforming process. Conversion was done via partial oxidation. A part of oxidant flow was activated by the discharge. Synthesis-gas composition was analysed by means of mass-spectrometry and gas-chromatography. A standard boiler, which operates on natural gas and LPG, was used for the burning of synthesis-gas

  16. Simulating sub-daily Intensity-Frequency-Duration curves in Australia using a dynamical high-resolution regional climate model

    Science.gov (United States)

    Mantegna, Gabriel A.; White, Christopher J.; Remenyi, Tomas A.; Corney, Stuart P.; Fox-Hughes, Paul

    2017-11-01

    Climate change has the potential to significantly alter the characteristics of high-intensity, short-duration rainfall events, potentially leading to more severe and more frequent flash floods. Research has shown that future changes to such events could far exceed expectations based on temperature scaling and basic physical principles alone, but that computationally expensive convection-permitting models are required to accurately simulate sub-daily extreme rainfall events. It is therefore crucial to be able to model future changes to sub-daily duration extreme rainfall events as cost effectively as possible, especially in Australia where such information is scarce. In this study, we seek to determine what the shortest duration of extreme rainfall is that can be simulated by a less computationally expensive convection-parametrizing Regional Climate Model (RCM). We examine the ability of the Conformal Cubic Atmospheric Model (CCAM), a ∼10 km high-resolution convection-parametrizing RCM, to reproduce sub-daily Intensity-Frequency-Duration (IFD) curves corresponding to two long-term observational stations in the Australian island state of Tasmania, and examine the future model projections. We find that CCAM simulates observed extreme rainfall statistics well for 3-h durations and longer, challenging the current understanding that convection-permitting models are needed to accurately model sub-daily extreme rainfall events. Further, future projections from CCAM for the end of this Century show that extreme sub-daily rainfall intensities could increase by more than 15% per °C, far exceeding the 7% scaling estimate predicted by the Clausius-Clapeyron vapour pressure relationship and the 5% scaling estimate recommended by the Australian Rainfall and Runoff guide.

  17. Dynamic transfer applied to secondary ion imaging over large scanned fields with the nanoSIMS 50 at high mass resolution

    Science.gov (United States)

    Slodzian, Georges; Wu, Ting-Di; Duprat, Jean; Engrand, Cécile; Guerquin-Kern, Jean-Luc

    2017-12-01

    Dynamic transfer is an adaptive optical approach used for coupling a scanning ion probe with the mass spectrometer designed for analyzing sputtered ions emanating from the probe impact. Its tuning is of crucial importance for getting uniform signal collection over large scanning fields and therefore scanning images free of vignetting in a context of high mass resolution. Revisiting the optical design of the NanoSIMS 50 instrument, where the same set of lenses focuses the primary ion probe on the sample and collects secondary ions from the sample, led us to develop novel experimental procedures to achieve dynamic transfer tuning and overcome instrumental imperfections. It is the case for scanning distortion that may be induced by the octopole used for correcting probe astigmatism and may cause irreducible vignetting on scanning images. We show that it is possible to develop complete tuning procedures by compromising temporarily on the sharpness of the probe focus. Most importantly, we show that, in a context of high mass resolution, the transfer does not significantly disturb isotopic ratios over large scanned fields provided external coils are properly adjusted to compensate ambient magnetic fields. Deepening the procedures led us to demonstrate that the scanning center of the probe may not coincide with the imaging center of COOL, Coaxial Objective Lenses forming the probe and extracting secondary ions. We have checked that bringing those two centers into coincidence resulted in a better image quality over large fields. In the present work, we show how to handle the secondary beam in order to position it before it enters the spectrometer. That capability is essential for optimizing transmission at high mass resolution by aligning the secondary beam axis on a given entrance axis of the spectrometer. These results led us to propose several instrumental improvements including the crucial interest of an additional octopole upstream in the primary ion probe column to

  18. Dynamical theoretical model of the high-resolution double-crystal x-ray diffractometry of imperfect single crystals with microdefects

    International Nuclear Information System (INIS)

    Molodkin, V. B.; Olikhovskii, S. I.; Kislovskii, E. N.; Vladimirova, T. P.; Skakunova, E. S.; Seredenko, R. F.; Sheludchenko, B. V.

    2008-01-01

    The dynamical diffraction model has been developed for the quantitative description of rocking curves (RCs) measured in the Bragg diffraction geometry from single crystals containing homogeneously distributed microdefects of several types and with arbitrary sizes. The analytical expressions for coherent and diffuse RC components, which take self-consistently multiple-scattering effects into account and depend explicitly on microdefect characteristics (radius, concentration, strength, etc.), have been derived with taking into account the instrumental factors. The developed model has been applied to determine the characteristics of oxygen precipitates and dislocation loops in silicon crystals grown by Czochralsky and float-zone methods using RCs measured by the high-resolution double-crystal x-ray diffractometer. It has been shown, particularly, that completely dynamical consideration of Huang as well as Stockes-Wilson diffuse scattering (DS) in both diffuse RC component and coefficient of extinction of coherent RC component due to DS, together with taking asymmetry and thermal DS effects into account, provides the possibility to distinguish contributions into RC from defects of different types, which have equal or commensurable effective radii

  19. Use of the quasi-geostrophic dynamical framework to reconstruct the 3-D ocean state in a high-resolution realistic simulation of North Atlantic.

    Science.gov (United States)

    Fresnay, Simon; Ponte, Aurélien

    2017-04-01

    The quasi-geostrophic (QG) framework has been, is and will be still for years to come a cornerstone method linking observations with estimates of the ocean circulation and state. We have used here the QG framework to reconstruct dynamical variables of the 3-D ocean in a state-of-the-art high-resolution (1/60 deg, 300 vertical levels) numerical simulation of the North Atlantic (NATL60). The work was carried out in 3 boxes of the simulation: Gulf Stream, Azores and Reykjaness Ridge. In a first part, general diagnostics describing the eddying dynamics have been performed and show that the QG scaling verifies in general, at depths distant from mixed layer and bathymetric gradients. Correlations with surface observables variables (e.g. temperature, sea level) were computed and estimates of quasi-geostrophic potential vorticity (QGPV) were reconstructed by the means of regression laws. It is shown that that reconstruction of QGPV exhibits valuable skill for a restricted scale range, mainly using sea level as the variable of regression. Additional discussion is given, based on the flow balanced with QGPV. This work is part of the DIMUP project, aiming to improve our ability to operationnaly estimate the ocean state.

  20. Monitoring land surface albedo and vegetation dynamics using high spatial and temporal resolution synthetic time series from Landsat and the MODIS BRDF/NBAR/albedo product

    Science.gov (United States)

    Wang, Zhuosen; Schaaf, Crystal B.; Sun, Qingsong; Kim, JiHyun; Erb, Angela M.; Gao, Feng; Román, Miguel O.; Yang, Yun; Petroy, Shelley; Taylor, Jeffrey R.; Masek, Jeffrey G.; Morisette, Jeffrey T.; Zhang, Xiaoyang; Papuga, Shirley A.

    2017-07-01

    Seasonal vegetation phenology can significantly alter surface albedo which in turn affects the global energy balance and the albedo warming/cooling feedbacks that impact climate change. To monitor and quantify the surface dynamics of heterogeneous landscapes, high temporal and spatial resolution synthetic time series of albedo and the enhanced vegetation index (EVI) were generated from the 500 m Moderate Resolution Imaging Spectroradiometer (MODIS) operational Collection V006 daily BRDF/NBAR/albedo products and 30 m Landsat 5 albedo and near-nadir reflectance data through the use of the Spatial and Temporal Adaptive Reflectance Fusion Model (STARFM). The traditional Landsat Albedo (Shuai et al., 2011) makes use of the MODIS BRDF/Albedo products (MCD43) by assigning appropriate BRDFs from coincident MODIS products to each Landsat image to generate a 30 m Landsat albedo product for that acquisition date. The available cloud free Landsat 5 albedos (due to clouds, generated every 16 days at best) were used in conjunction with the daily MODIS albedos to determine the appropriate 30 m albedos for the intervening daily time steps in this study. These enhanced daily 30 m spatial resolution synthetic time series were then used to track albedo and vegetation phenology dynamics over three Ameriflux tower sites (Harvard Forest in 2007, Santa Rita in 2011 and Walker Branch in 2005). These Ameriflux sites were chosen as they are all quite nearby new towers coming on line for the National Ecological Observatory Network (NEON), and thus represent locations which will be served by spatially paired albedo measures in the near future. The availability of data from the NEON towers will greatly expand the sources of tower albedometer data available for evaluation of satellite products. At these three Ameriflux tower sites the synthetic time series of broadband shortwave albedos were evaluated using the tower albedo measurements with a Root Mean Square Error (RMSE) less than 0.013 and a

  1. Mapping and Characterization of Hydrological Dynamics in a Coastal Marsh Using High Temporal Resolution Sentinel-1A Images

    Directory of Open Access Journals (Sweden)

    Cécile Cazals

    2016-07-01

    Full Text Available In Europe, water levels in wetlands are widely controlled by environmental managers and farmers. However, the influence of these management practices on hydrodynamics and biodiversity remains poorly understood. This study assesses advantages of using radar data from the recently launched Sentinel-1A satellite to monitor hydrological dynamics of the Poitevin marshland in western France. We analyze a time series of 14 radar images acquired in VV and HV polarizations from December 2014 to May 2015 with a 12-day time step. Both polarizations are used with a hysteresis thresholding algorithm which uses both spatial and temporal information to distinguish open water, flooded vegetation and non-flooded grassland. Classification results are compared to in situ piezometric measurements combined with a Digital Terrain Model derived from LiDAR data. Results reveal that open water is successfully detected, whereas flooded grasslands with emergent vegetation and fine-grained patterns are detected with moderate accuracy. Five hydrological regimes are derived from the flood duration and mapped. Analysis of time steps in the time series shows that decreased temporal repetitivity induces significant differences in estimates of flood duration. These results illustrate the great potential to monitor variations in seasonal floods with the high temporal frequency of Sentinel-1A acquisitions.

  2. The glass transition in cured epoxy thermosets: A comparative molecular dynamics study in coarse-grained and atomistic resolution

    Energy Technology Data Exchange (ETDEWEB)

    Langeloth, Michael; Böhm, Michael C.; Müller-Plathe, Florian [Eduard-Zintl-Institut für Anorganische und Physikalische Chemie and Center of Smart Interfaces, Technische Universität Darmstadt, Alarich Weiss Straße 4, D-64287 Darmstadt (Germany); Sugii, Taisuke, E-mail: taisuke.sugii.zs@hitachi.com [Center for Technology Innovation – Mechanical Engineering, Research & Development Group, Hitachi, Ltd., 832-2, Horiguchi, Hitachinaka, Ibaraki 312-0034 (Japan)

    2015-12-28

    We investigate the volumetric glass transition temperature T{sub g} in epoxy thermosets by means of molecular dynamics simulations. The epoxy thermosets consist of the resin bisphenol A diglycidyl ether and the hardener diethylenetriamine. A structure based coarse-grained (CG) force field has been derived using iterative Boltzmann inversion in order to facilitate simulations of larger length scales. We observe that T{sub g} increases clearly with the degree of cross-linking for all-atomistic (AA) and CG simulations. The transition T{sub g} in CG simulations of uncured mixtures is much lower than in AA-simulations due to the soft nature of the CG potentials, but increases all the more with the formation of rigid cross-links. Additional simulations of the CG mixtures in contact with a surface show the existence of an interphase region of about 3 nm thickness in which the network properties deviate significantly from the bulk. In accordance to experimental studies, we observe that T{sub g} is reduced in this interphase region and gradually increases to its bulk value with distance from the surface. The present study shows that the glass transition is a local phenomenon that depends on the network structure in the immediate environment.

  3. Prediction of prostate cancer extracapsular extension with high spatial resolution dynamic contrast-enhanced 3-T MRI

    International Nuclear Information System (INIS)

    Bloch, B.N.; Genega, Elizabeth M.; Costa, Daniel N.; Pedrosa, Ivan; Rofsky, Neil M.; Smith, Martin P.; Kressel, Herbert Y.; Ngo, Long; Sanda, Martin G.; DeWolf, William C.

    2012-01-01

    To assess the value of dynamic contrast-enhanced (DCE) combined with T2-weighted (T2W) endorectal coil (ERC) magnetic resonance imaging (MRI) at 3 T for determining extracapsular extension (ECE) of prostate cancer. In this IRB-approved study, ERC 3-T MRI of the prostate was performed in 108 patients before radical prostatectomy. T2W fast spin-echo and DCE 3D gradient echo images were acquired. The interpretations of readers with varied experience were analysed. MRI-based staging results were compared with radical prostatectomy histology. Descriptive statistics were generated for prediction of ECE and staging accuracies were determined by the area under the receiver-operating characteristic curve. The overall sensitivity, specificity, positive predictive value and negative predictive value for ECE were 75 %, 92 %, 79 % and 91 %, respectively. Diagnostic accuracy for staging was 86 %, 80 % and 91 % for all readers, experienced and less experienced readers, respectively. ERC 3-T MRI of the prostate combining DCE and T2W imaging is an accurate pretherapeutic staging tool for assessment of ECE in clinical practice across varying levels of reader experience. (orig.)

  4. Catalytic production of biodiesel

    Energy Technology Data Exchange (ETDEWEB)

    Theilgaard Madsen, A.

    2011-07-01

    The focus of this thesis is the catalytic production of diesel from biomass, especially emphasising catalytic conversion of waste vegetable oils and fats. In chapter 1 an introduction to biofuels and a review on different catalytic methods for diesel production from biomass is given. Two of these methods have been used industrially for a number of years already, namely the transesterification (and esterification) of oils and fats with methanol to form fatty acid methyl esters (FAME), and the hydrodeoxygenation (HDO) of fats and oils to form straight-chain alkanes. Other possible routes to diesel include upgrading and deoxygenation of pyrolysis oils or aqueous sludge wastes, condensations and reductions of sugars in aqueous phase (aqueous-phase reforming, APR) for monofunctional hydrocarbons, and gasification of any type of biomass followed by Fischer-Tropsch-synthesis for alkane biofuels. These methods have not yet been industrialised, but may be more promising due to the larger abundance of their potential feedstocks, especially waste feedstocks. Chapter 2 deals with formation of FAME from waste fats and oils. A range of acidic catalysts were tested in a model fat mixture of methanol, lauric acid and trioctanoin. Sulphonic acid-functionalised ionic liquids showed extremely fast convertion of lauric acid to methyl laurate, and trioctanoate was converted to methyl octanoate within 24 h. A catalyst based on a sulphonated carbon-matrix made by pyrolysing (or carbonising) carbohydrates, so-called sulphonated pyrolysed sucrose (SPS), was optimised further. No systematic dependency on pyrolysis and sulphonation conditions could be obtained, however, with respect to esterification activity, but high activity was obtained in the model fat mixture. SPS impregnated on opel-cell Al{sub 2}O{sub 3} and microporous SiO{sub 2} (ISPS) was much less active in the esterification than the original SPS powder due to low loading and thereby low number of strongly acidic sites on the

  5. Imaging Catalytic Surfaces by Multiplexed Capillary Electrophoresis With Absorption Detection

    Energy Technology Data Exchange (ETDEWEB)

    Christodoulou, Michael [Iowa State Univ., Ames, IA (United States)

    2002-01-01

    A new technique for in situ imaging and screening heterogeneous catalysts by using multiplexed capillary electrophoresis with absorption detection was developed. By bundling the inlets of a large number of capillaries, an imaging probe can be created that can be used to sample products formed directly from a catalytic surface with high spatial resolution. In this work, they used surfaces made of platinum, iron or gold wires as model catalytic surfaces for imaging. Various shapes were recorded including squares and triangles. Model catalytic surfaces consisting of both iron and platinum wires in the shape of a cross were also imaged successfully. Each of the two wires produced a different electrochemical product that was separated by capillary electrophoresis. Based on the collected data they were able to distinguish the products from each wire in the reconstructed image.

  6. Catalytic cracking with deasphalted oil

    Energy Technology Data Exchange (ETDEWEB)

    Beaton, W.I.; Taylor, J.L.; Peck, L.B.; Mosby, J.F.

    1990-07-10

    This patent describes a catalytic cracking process. It comprises: hydrotreating resid; thereafter deasphalting the hydrotreated resid to produce substantially deasphalted oil; catalytically cracking the hydrotreated oil in a catalytic cracking unit in the presence of a cracking catalyst to produce upgraded oil leaving coked catalyst; and regenerating the coked catalyst in the presence of a combustion-supporting gas comprising excess molecular oxygen in an amount greater than the stoichiometric amount required for substantially completely combusting the coke on the catalyst to carbon dioxide.

  7. Genome-wide dynamic transcriptional profiling in clostridium beijerinckii NCIMB 8052 using single-nucleotide resolution RNA-Seq

    Directory of Open Access Journals (Sweden)

    Wang Yi

    2012-03-01

    Full Text Available Abstract Background Clostridium beijerinckii is a prominent solvent-producing microbe that has great potential for biofuel and chemical industries. Although transcriptional analysis is essential to understand gene functions and regulation and thus elucidate proper strategies for further strain improvement, limited information is available on the genome-wide transcriptional analysis for C. beijerinckii. Results The genome-wide transcriptional dynamics of C. beijerinckii NCIMB 8052 over a batch fermentation process was investigated using high-throughput RNA-Seq technology. The gene expression profiles indicated that the glycolysis genes were highly expressed throughout the fermentation, with comparatively more active expression during acidogenesis phase. The expression of acid formation genes was down-regulated at the onset of solvent formation, in accordance with the metabolic pathway shift from acidogenesis to solventogenesis. The acetone formation gene (adc, as a part of the sol operon, exhibited highly-coordinated expression with the other sol genes. Out of the > 20 genes encoding alcohol dehydrogenase in C. beijerinckii, Cbei_1722 and Cbei_2181 were highly up-regulated at the onset of solventogenesis, corresponding to their key roles in primary alcohol production. Most sporulation genes in C. beijerinckii 8052 demonstrated similar temporal expression patterns to those observed in B. subtilis and C. acetobutylicum, while sporulation sigma factor genes sigE and sigG exhibited accelerated and stronger expression in C. beijerinckii 8052, which is consistent with the more rapid forespore and endspore development in this strain. Global expression patterns for specific gene functional classes were examined using self-organizing map analysis. The genes associated with specific functional classes demonstrated global expression profiles corresponding to the cell physiological variation and metabolic pathway switch. Conclusions The results from this

  8. Reaction rate oscillations during catalytic CO oxidation: A brief overview

    Science.gov (United States)

    Tsotsis, T. T.; Sane, R. C.

    1987-01-01

    It is not the intent here to present a comprehensive review of the dynamic behavior of the catalytic oxidation of CO. This reaction is one of the most widely studied in the field of catalysis. A review paper by Engel and Ertl has examined the basic kinetic and mechanistic aspects, and a comprehensive paper by Razon and Schmitz was recently devoted to its dynamic behavior. Those interested in further study of the subject should consult these reviews and a number of general review papers on catalytic reaction dynamics. The goal is to present a brief overview of certain interesting aspects of the dynamic behavior of this reaction and to discuss a few questions and issues, which are still the subject of study and debate.

  9. The Evaluation of the Spanish Air Quality Modelling System: CALIOPE. Dynamics and Chemistry over Europe and Iberian Peninsula for 2004 at high horizontal resolution

    Science.gov (United States)

    Piot, M.; Pay, M.; Jorba, O.; Lopez, E.; Pirez, C.; Gasso, S.; Baldasano, J. M.

    2009-12-01

    values show a slight negative bias ranging from -18% to 0%. These values lie within the range defined by the US-EPA (MNGE: +/- 30-35%; MNBE: +/- 10-15%. See US-EPA, 1991, 2005). NO2 is less accurately simulated, with a mean MNBE of -35% caused by an overall underestimation in concentrations. The reproduction of SO2 concentrations is relatively correct but false peaks are reported (mean annual MNBE=6%). The simulated variation of particulate matter is reliable, with a mean correlation of 0.57. The aerosol dynamics is well captured and false peaks are reduced by use of an improved 8-bin aerosol description in the BSC-DREAM dust model, but mean levels are still underestimated by a factor of two. The model simulation for Europe is used to force the nested high-resolution simulation of Spain. The performances of the latter will be also presented.

  10. Rapid Calibration of High Resolution Geologic Models to Dynamic Data Using Inverse Modeling: Field Application and Validation

    Energy Technology Data Exchange (ETDEWEB)

    Akhil Datta-Gupta

    2008-03-31

    Streamline-based assisted and automatic history matching techniques have shown great potential in reconciling high resolution geologic models to production data. However, a major drawback of these approaches has been incompressibility or slight compressibility assumptions that have limited applications to two-phase water-oil displacements only. We propose an approach to history matching three-phase flow using a novel compressible streamline formulation and streamline-derived analytic sensitivities. First, we utilize a generalized streamline model to account for compressible flow by introducing an 'effective density' of total fluids along streamlines. Second, we analytically compute parameter sensitivities that define the relationship between the reservoir properties and the production response, viz. water-cut and gas/oil ratio (GOR). These sensitivities are an integral part of history matching, and streamline models permit efficient computation of these sensitivities through a single flow simulation. We calibrate geologic models to production data by matching the water-cut and gas/oil ratio using our previously proposed generalized travel time inversion (GTTI) technique. For field applications, however, the highly non-monotonic profile of the gas/oil ratio data often presents a challenge to this technique. In this work we present a transformation of the field production data that makes it more amenable to GTTI. Further, we generalize the approach to incorporate bottom-hole flowing pressure during three-phase history matching. We examine the practical feasibility of the method using a field-scale synthetic example (SPE-9 comparative study) and a field application. Recently Ensemble Kalman Filtering (EnKF) has gained increased attention for history matching and continuous reservoir model updating using data from permanent downhole sensors. It is a sequential Monte-Carlo approach that works with an ensemble of reservoir models. Specifically, the method

  11. Catalytic Membrane Sensors

    Energy Technology Data Exchange (ETDEWEB)

    Boyle, T.J.; Brinker, C.J.; Gardner, T.J.; Hughes, R.C.; Sault, A.G.

    1998-12-01

    The proposed "catalytic membrane sensor" (CMS) was developed to generate a device which would selectively identify a specific reagent in a complex mixture of gases. This was to be accomplished by modifying an existing Hz sensor with a series of thin films. Through selectively sieving the desired component from a complex mixture and identifying it by decomposing it into Hz (and other by-products), a Hz sensor could then be used to detect the presence of the select component. The proposed "sandwich-type" modifications involved the deposition of a catalyst layered between two size selective sol-gel layers on a Pd/Ni resistive Hz sensor. The role of the catalyst was to convert organic materials to Hz and organic by-products. The role of the membraneo was to impart both chemical specificity by molecukir sieving of the analyte and converted product streams, as well as controlling access to the underlying Pd/Ni sensor. Ultimately, an array of these CMS elements encompassing different catalysts and membranes were to be developed which would enable improved selectivity and specificity from a compiex mixture of organic gases via pattern recognition methodologies. We have successfully generated a CMS device by a series of spin-coat deposited methods; however, it was determined that the high temperature required to activate the catalyst, destroys the sensor.

  12. Catalytic cracking of lignites

    Energy Technology Data Exchange (ETDEWEB)

    Seitz, M.; Nowak, S.; Naegler, T.; Zimmermann, J. [Hochschule Merseburg (Germany); Welscher, J.; Schwieger, W. [Erlangen-Nuernberg Univ. (Germany); Hahn, T. [Halle-Wittenberg Univ., Halle (Germany)

    2013-11-01

    A most important factor for the chemical industry is the availability of cheap raw materials. As the oil price of crude oil is rising alternative feedstocks like coal are coming into focus. This work, the catalytic cracking of lignite is part of the alliance ibi (innovative Braunkohlenintegration) to use lignite as a raw material to produce chemicals. With this new one step process without an input of external hydrogen, mostly propylene, butenes and aromatics and char are formed. The product yield depends on manifold process parameters. The use of acid catalysts (zeolites like MFI) shows the highest amount of the desired products. Hydrogen rich lignites with a molar H/C ratio of > 1 are to be favoured. Due to primary cracking and secondary reactions the ratio between catalyst and lignite, temperature and residence time are the most important parameter to control the product distribution. Experiments at 500 C in a discontinuous rotary kiln reactor show yields up to 32 wt-% of hydrocarbons per lignite (maf - moisture and ash free) and 43 wt-% char, which can be gasified. Particularly, the yields of propylene and butenes as main products can be enhanced four times to about 8 wt-% by the use of catalysts while the tar yield decreases. In order to develop this innovative process catalyst systems fixed on beads were developed for an easy separation and regeneration of the used catalyst from the formed char. (orig.)

  13. High resolution imaging of calcium dynamics in single spines of CA1 pyramidal neurons in the hippocampus

    Science.gov (United States)

    Conti, Rossella

    2001-08-01

    Whole-cell recordings and confocal fluorescence imaging were used to investigate the properties of intracellular Ca2+ dynamics in CA1 hippocampal pyramidal cells in acute slices. We first measured the properties of Ca2+ entry during AP firing of a cell and synaptic stimulation. The back-propagation of a single AP into the dendrites caused [Ca2+]; to rise in dendrites and spines simultaneously and it invaded the whole dendritic tree. The measured synaptically evoked Ca2+ signals in individual spines were different depending on the intracellular solution. In K +-based solution, synaptic stimulation evoked a Ca2+ signal that was restricted to single spines (dendritic spread 4 microns). This suggests an important role for K+ channels in regulating dendritic Ca2+ signals. I also describe a result which gave us the first view of synaptic function at a single connection. In one experiment the recorded electrical responses was demonstrated to arise from a single optically identified synapse. The surprisingly high coefficient of variation of the recorded signals suggests that either vesicles have different neurotransmitter concentration or the synapse generates responses to multiple released vesicles. We then investigated the role of Ca2+ entry during the pairing protocol for UP induction. We found that the post-synaptic depolarization required for LTP induction leads to a large maintained elevation of [Ca 2+]; in all spines due to VDCC activation; the [Ca2+]; elevation was greatly reduced by intracellular application of D890, a VDCC blocker. D890 almost completely blocked LTP, suggesting that Ca2+ entry through VDCC could be essential for LTP induction. The effect of D890 is not due to L-type Ca2+ channels, since a specific blocker of these channels did not affect LTP. When tested by Tom Soderling, high concentrations of D890 (IC-50 = 1mM) inhibited CaMKII, an enzyme whose activity is required for LTP induction. These results leave the role of VDCC in LTP induction

  14. High-Resolution Seismic Identification of the Caldera System and Dynamics of the Haakon Mosby Mud Volcano, Barents Sea Slope.

    Science.gov (United States)

    Perez-Garcia, C.; Feseker, T.; Mienert, J.; Berndt, C.

    2007-12-01

    The Haakon Mosby Mud Volcano (HMMV) is an active 1 km wide cold seep structure located at 1250 m deep in the Bear Island Slide, southwestern Barents Sea. The HMMV is one of the few examples of mud volcanoes in non-compressional tectonic settings. Previous studies defined the deeper structure of the HMMV as an approximately 3 km deep seismic disturbance in Plio-Pleistocene deposits. Two-dimensional 3.5 kHz Sediment Echosounder Profiler data combined with Chirp seismic data collected during two cruises in 2005 and 2006 show the HMMV as an inverted-conical-shaped structure composed by five seismic units (U5-U1 from older to younger) and characterized by pull-down of reflections towards its geometrical centre as well as by a vertically oriented central area of poor seismic image quality. The lack of coherent reflectivity or "blanking" is likely due to the presence of gas in the section. Several studies have interpreted this lack of reflectivity as a "caldera" for mud volcanoes which constitutes the main pathway for fluid and gas in such structures. Isopach maps of the identified seismic units show that U5-U2 distribution is regional, but the youngest unit U1 is confined to the surroundings of the HMMV. The seismic signature of U5-U3 is mainly parallel or absent while unit U1 follows a hummocky trend, interpreted as mud flow deposits. Although the seismic unit U2 is mainly parallel, hummocky reflections as those in U1 have been identified westward of the geometrical centre of the volcano. Detailed analysis of the blanking effect over the seismic units reveals spatially overlapping calderas indicating different ages. Both size and position change, being circular and centrically located in U5-U3 units and oval and northeasterly displaced in both U2 and U1. The shallow structure of the HMMV can be described as a caldera complex in which five overlapping calderas have been identified. They record the migration dynamics of the HMMV over the time. Three years of in

  15. Imaging of radiocesium uptake dynamics in a plant body using a newly developed high-resolution gamma camera for radiocesium

    Energy Technology Data Exchange (ETDEWEB)

    Kawachi, Naoki; Yin, Yong-Gen; Suzui, Nobuo; Ishii, Satomi; Fujimaki, Shu [Radiotracer Imaging Gr., Quantum Beam Science Directorate, Japan Atomic Energy Agency (JAEA), 1233 Watanuki, Takasaki, Gunma 370-1292 (Japan); Yoshihara, Toshihiro [Plant Molecular Biology, Laboratory of Environmental Science, Central Research Institute of Electric Power Industry (CRIEPI), 1646 Abiko, Chiba 270-1194 (Japan); Watabe, Hiroshi [Cyclotron and Radioisotope Center (CYRIC), Tohoku University, 6-3Aoba, Aramaki, Aoba-ku, Sendai, Miyagi, 980-8578 (Japan); Yamamoto, Seiichi [Department of Radiological and Medical Laboratory Sciences, Nagoya University Graduate School of Medicine, 1-1-20 Daiko-Minami, Higashi-ku, Nagoya 461-8673 (Japan)

    2014-07-01

    Vast agricultural and forest areas around the Tokyo Electric Power Company Fukushima Daiichi Nuclear Power Station in Japan were contaminated with radiocesium (Cs-134 and Cs-137) after the accident following the earthquake and tsunami in March 2011. A variety of agricultural studies, such as fertilizer management and plant breeding, have been undertaken intensively for reduction of radiocesium uptake in crops, or, enhancement of uptake in phyto-remediation. In this study, we newly developed a gamma camera specific for plant nutritional research, and performed quantitative analyses on uptake and partitioning of radiocesium in intact plant bodies. In general, gamma camera is a common technology in medical imaging, but it is not applicable to high-energy gamma rays such as emissions from Cs-137 (662 keV). Therefore, we designed our new gamma camera to prevent the penetration and scattering of the high-energy gamma rays. A single-crystal scintillator, Ce-doped Gd{sub 3}Al{sub 2}Ga{sub 3}O{sub 12} (Ce:GAGG), was employed, which has a relatively high density, a large light output, no natural radioactivity and no hygroscopicity. A 44 x 44 matrix of the Ce:GAGG pixels, with dimensions of 0.85 mm x 0.85 mm x 10 mm for each pixel, was coupled to a high-quantum efficiency position sensitive photomultiplier tube. This gamma detector unit was encased in a 20-mm-thick tungsten container with a tungsten pinhole collimator on the front. By using this gamma camera, soybean plants (Glycine max), grown in hydroponic solutions and fed with 1-2 MBq of Cs-137, were imaged for 6.5 days in maximum to investigate and visualize the uptake dynamics into/within the areal part. As a result, radiocesium gradually appeared in the shoot several hours after feeding of Cs-137, and then accumulated intensively in the maturing pods and seeds in a characteristic pattern. Our results also demonstrated that this gamma-camera method enables quantitative evaluation of plant ability to absorb, transport

  16. Catalytic pyrolysis of lignocellulosic biomass

    NARCIS (Netherlands)

    Seshan, Kulathuiyer; Sa, Jacinto

    2014-01-01

    This chapter reports on the latest developments of biomass catalytic pyrolysis for the production of fuels. The primary focus is on the role of catalysts in the process, namely, their influence in the liquefaction of lignocellulosic biomass.

  17. Discovery of a selective catalytic p300/CBP inhibitor that targets lineage-specific tumours

    Energy Technology Data Exchange (ETDEWEB)

    Lasko, Loren M.; Jakob, Clarissa G.; Edalji, Rohinton P.; Qiu, Wei; Montgomery, Debra; Digiammarino, Enrico L.; Hansen, T. Matt; Risi, Roberto M.; Frey, Robin; Manaves, Vlasios; Shaw, Bailin; Algire, Mikkel; Hessler, Paul; Lam, Lloyd T.; Uziel, Tamar; Faivre, Emily; Ferguson, Debra; Buchanan, Fritz G.; Martin, Ruth L.; Torrent, Maricel; Chiang, Gary G.; Karukurichi, Kannan; Langston, J. William; Weinert, Brian T.; Choudhary, Chunaram; de Vries, Peter; Van Drie, John H.; McElligott, David; Kesicki, Ed; Marmorstein, Ronen; Sun, Chaohong; Cole, Philip A.; Rosenberg, Saul H.; Michaelides, Michael R.; Lai, Albert; Bromberg, Kenneth D. (AbbVie); (UCopenhagen); (Petra Pharma); (UPENN); (JHU); (Van Drie); (Faraday)

    2017-09-27

    The dynamic and reversible acetylation of proteins, catalysed by histone acetyltransferases (HATs) and histone deacetylases (HDACs), is a major epigenetic regulatory mechanism of gene transcription1 and is associated with multiple diseases. Histone deacetylase inhibitors are currently approved to treat certain cancers, but progress on the development of drug-like histone actyltransferase inhibitors has lagged behind2. The histone acetyltransferase paralogues p300 and CREB-binding protein (CBP) are key transcriptional co-activators that are essential for a multitude of cellular processes, and have also been implicated in human pathological conditions (including cancer3). Current inhibitors of the p300 and CBP histone acetyltransferase domains, including natural products4, bi-substrate analogues5 and the widely used small molecule C6466,7, lack potency or selectivity. Here, we describe A-485, a potent, selective and drug-like catalytic inhibitor of p300 and CBP. We present a high resolution (1.95 Å) co-crystal structure of a small molecule bound to the catalytic active site of p300 and demonstrate that A-485 competes with acetyl coenzyme A (acetyl-CoA). A-485 selectively inhibited proliferation in lineage-specific tumour types, including several haematological malignancies and androgen receptor-positive prostate cancer. A-485 inhibited the androgen receptor transcriptional program in both androgen-sensitive and castration-resistant prostate cancer and inhibited tumour growth in a castration-resistant xenograft model. These results demonstrate the feasibility of using small molecule inhibitors to selectively target the catalytic activity of histone acetyltransferases, which may provide effective treatments for transcriptional activator-driven malignancies and diseases.

  18. Dynamics of explosive paroxysms at open-vent andesitic systems: High-resolution mass distribution analyses of the 2006 Tungurahua fall deposit (Ecuador)

    Science.gov (United States)

    Eychenne, Julia; Le Pennec, Jean-Luc; Ramón, Patricio; Yepes, Hugo

    2013-01-01

    Long-lasting andesitic eruptions sometimes include strong short-lived explosive events, which can pose significant hazards in populated regions. The origin and dynamics of such violent eruptions remain poorly known and may involve a combination of different factors. Tungurahua volcano, Ecuador, reawakens in 1999 and is an example of such an open-vent system that experienced a strong and deadly andesitic pyroclastic flow-forming event in August 2006. Inspection of the deposits suggested that the event could have been triggered by magma mixing (coexistence of both silicic pumices and andesitic scoria in the tephra), magma-water interaction (presence of xenolithic clasts) or deep andesitic magma reinjection (based on mineral chemistry). Here we investigate these options by performing a high-resolution mass budget analysis of the scoria fall deposit. This is achieved by analysing componentry compositions and their mass distribution pattern in the layer, which allow us to document and integrate exponential and power laws mass decay rates over wide areas. The results yield a total mass for the tephra layer of ˜2×1010 kg. The pumice mass fraction is far too small (paroxysm. Altogether our results support an explosive event fed by a deep gas-rich andesitic reinjection, which would have incorporated a pocket of older differentiated magma and eroded the upper conduit during the sub-plinian event. The high-resolution mass-based approach reveals useful to decipher the origin of the violent 2006 paroxysm and has potential to improve magnitude determinations of ancient eruption by considering componentry mass instead of volume. It is also applicable for monitoring purposes in the context of ongoing crises at andesitic volcanoes worldwide

  19. Anthropogenic and volcanic emission impacts on SO2 dynamics and acid rain profiles. Numerical study using WRF-Chem in a high-resolution modeling

    Science.gov (United States)

    Vela, A. V.; González, C. M.; Ynoue, R.; Rojas, N. Y.; Aristizábal, B. H.; Wahl, M.

    2017-12-01

    Eulerian 3-D chemistry transport models (CTM) have been widely used for the study of air quality in urban environments, becoming an essential tool for studying the impacts and dynamics of gases and aerosols on air quality. However, their use in Colombia is scarce, especially in medium-sized cities, which are experimenting a fast urban growth, increasing the risk associated with possible air pollution episodes. In the densely populated medium-sized Andean city of Manizales, Colombia - a city located on the western slopes of the central range of the Andes (urban population 368000; 2150 m.a.s.l), there is an influence of the active Nevado del Ruiz volcano, located 28 km to the southwest. This natural source emits daily gas and particle fluxes, which could influence the atmospheric chemistry of the city and neighboring towns. Hence, the zone presents a unique combination of anthropogenic and volcanic sulfur gas emissions, which affects SO2 dynamics in the urban area, influencing also in the formation of acid rain phenomenon in the city. Therefore, studies analyzing the relative contribution of anthropogenic and volcanic emission could contribute with a deep understanding about causes and dynamics of both acid rain phenomenon and ambient SO2 levels in Manizales. This work aimed to analyze the influence of anthropogenic (on-road vehicular and industrial point-sources) and volcanic sulfur emissions in SO2 atmospheric chemistry dynamics, evaluating its possible effects on acid rain profiles. Ambient SO2 levels and day-night rain samples were measured and used to analyze results obtained from the application of the fully-coupled on-line WRF-Chem model. Two high-resolution simulations were performed during two dry and wet one-week periods in 2015. Analysis of SO2 dispersion patterns and comparison with SO2 observations in the urban area were performed for three different scenarios in which natural and anthropogenic emissions were simulated separately. Results suggest that

  20. X-ray Fluorescence Tomography of Aged Fluid-Catalytic-Cracking Catalyst Particles Reveals Insight into Metal Deposition Processes

    NARCIS (Netherlands)

    Kalirai, Samanbir; Boesenberg, Ulrike; Falkenberg, Gerald; Meirer, Florian; Weckhuysen, Bert M.|info:eu-repo/dai/nl/285484397

    2015-01-01

    Microprobe X-ray fluorescence tomography was used to investigate metal poison deposition in individual, intact and industrially deactivated fluid catalytic cracking (FCC) particles at two differing catalytic life-stages. 3D multi-element imaging, at submicron resolution was achieved by using a

  1. Evaluating the CALIOPE air quality modelling system: dynamics and chemistry over Europe and Iberian Peninsula for 2004 at high horizontal resolution

    Science.gov (United States)

    Piot, M.; Pay, M. T.; Jorba, O.; Baldasano, J. M.; Jiménez-Guerrero, P.; López, E.; Pérez, C.; Gassó, S.

    2009-04-01

    Often in Europe, population exposure to air pollution exceeds standards set by the EU and the World Health Organization (WHO). Urban/suburban areas are predominantly impacted upon, although exceedances of particulate matter (PM10 and PM2.5) and Ozone (O3) also take place in rural areas. In the frame of the CALIOPE project (Baldasano et al., 2008a), a high-resolution air quality forecasting system, WRF-ARW/HERMES/CMAQ/DREAM, has been developed and applied to the European domain (12km x 12km, 1hr) as well as to the Iberian Peninsula domain (4km x 4km, 1hr) to provide air quality forecasts for Spain (http://www.bsc.es/caliope/). The simulation of such high-resolution model system has been made possible by its implementation on the MareNostrum supercomputer. To reassure potential users and reduce uncertainties, the model system must be evaluated to assess its performances in terms of air quality levels and dynamics reproducibility. The present contribution describes a thorough quantitative evaluation study performed for a reference year (2004). The CALIOPE modelling system is configured with 38 vertical layers reaching up to 50 hPa for the meteorological core. Atmospheric initial and boundary conditions are obtained from the NCEP final analysis data. The vertical resolution of the CMAQ chemistry-transport model for gas-phase and aerosols has been increased from 8 to 15 layers in order to simulate vertical exchanges more accurately. Gas phase boundary conditions are provided by the LMDz-INCA2 global climate-chemistry model (see Hauglustaine et al., 2004). The DREAM model simulates long-range transport of mineral dust over the domains under study. For the European simulation, emissions are disaggregated from the EMEP expert emission inventory for 2004 to the utilized resolution using the criteria implemented in the HERMES emission model (Baldasano et al., 2008b). The HERMES model system, using a bottom-up approach, was adopted to estimate emissions for the Iberian

  2. New enzymatic method of chiral amino acid synthesis by dynamic kinetic resolution of amino acid amides: use of stereoselective amino acid amidases in the presence of alpha-amino-epsilon-caprolactam racemase.

    Science.gov (United States)

    Yamaguchi, Shigenori; Komeda, Hidenobu; Asano, Yasuhisa

    2007-08-01

    D- and L-amino acids were produced from L- and D-amino acid amides by D-aminopeptidase from Ochrobactrum anthropi C1-38 and L-amino acid amidase from Pseudomonas azotoformans IAM 1603, respectively, in the presence of alpha-amino-epsilon-caprolactam racemase from Achromobacter obae as the catalyst by dynamic kinetic resolution of amino acid amides.

  3. Variability of Extreme Events in East Asia and their Dynamical Control: A Comparison Between Observation and Two High-Resolution Global Climate Models.

    Science.gov (United States)

    Freychet, N.; Duchez, A.; Wu, C. H.; Chen, C. A.; Hsu, H. H.; Hirschi, J.; New, A.

    2015-12-01

    East Asia is submitted to a strong seasonal monsoon system, with dry winters and wet summers. Each season can be submitted to extreme weather events such as long drought spells or extreme daily rainfall. Because this region is densely populated, the understanding and predictability of such events is a major subject of concern in the framework of global warming scenario. In this study we investigate the occurrence of the two (above mentioned) extreme events. We focus on their variability and the large-scale atmospheric (+ STT) patterns associated with these events. We use APHRODITE and PERSIANN observation, along with outputs from 2 high resolution (0.5 degree) global climate model (GCM): HadGEM3-GC2 (MetOffice, UK; fully coupled with ORCA025) and HiRAM-C192 (GFDL, USA; forced by prescribed SST). We use different approaches (composites and correlation fields) to highlight the main patterns and mechanisms that control the variability of extremes. We focus on the 1975-2005 historical period. Despite some biases, models can reproduce the signal of extreme events and their dynamical control. Results show a strong control of the land-sea heat contrast along with a significant impact of the monsoon winds system. The SST (which translate the moisture source) does not have a significant impact when considering short terms (monthly) variability but has stronger impact in terms of internannual variability. This work is then extend to end of century projection with the two GCM to investigate the major changes in the large scale dynamics and how it can impact extreme weather events.

  4. HIGH RESOLUTION He i 10830 Å NARROW-BAND IMAGING OF AN M-CLASS FLARE. I. ANALYSIS OF SUNSPOT DYNAMICS DURING FLARING

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Ya; Su, Yingna; Hong, Zhenxiang; Ji, Haisheng [Key Laboratory of DMSA, Purple Mountain Observatory, CAS, Nanjing, 210008 (China); Zeng, Zhicheng; Goode, Philip R.; Cao, Wenda [Big Bear Solar Observatory, 40386 North Shore Lane, Big Bear City, CA 92314 (United States); Ji, Kaifan [Yunnan Astronomical Observatories, Kunming 650011 (China)

    2016-12-20

    In this paper, we report our first-step results of high resolution He i 10830 Å narrow-band imaging (bandpass: 0.5 Å) of an M1.8 class two-ribbon flare on 2012 July 5. The flare was observed with the 1.6 m aperture New Solar Telescope at Big Bear Solar Observatory. For this unique data set, sunspot dynamics during flaring were analyzed for the first time. By directly imaging the upper chromosphere, running penumbral waves are clearly seen as an outward extension of umbral flashes; both take the form of absorption in the 10830 Å narrow-band images. From a space–time image made of a slit cutting across a flare ribbon and the sunspot, we find that the dark lanes for umbral flashes and penumbral waves are obviously broadened after the flare. The most prominent feature is the sudden appearance of an oscillating absorption strip inside the ribbon when it sweeps into the sunspot’s penumbral and umbral regions. During each oscillation, outwardly propagating umbral flashes and subsequent penumbral waves rush out into the inwardly sweeping ribbon, followed by a return of the absorption strip with similar speed. We tentatively explain the phenomena as the result of a sudden increase in the density of ortho-helium atoms in the area of the sunspot being excited by the flare’s extreme ultraviolet illumination. This explanation is based on the observation that 10830 Å absorption around the sunspot area gets enhanced during the flare. Nevertheless, questions are still open and we need further well-devised observations to investigate the behavior of sunspot dynamics during flares.

  5. Local structure and lattice dynamics study of low dimensional materials using atomic pair distribution function and high energy resolution inelastic x-ray scattering

    Science.gov (United States)

    Shi, Chenyang

    Structure and dynamics lie at the heart of the materials science. A detailed knowledge of both subjects would be foundational in understanding the materials' properties and predicting their potential applications. However, the task becomes increasingly dicult as the particle size is reduced to the nanometer scale. For nanostructured materials their laboratory x-ray scattering patterns are overlapped and broadened, making structure determination impossible. Atomic pair distribution function technique based on either synchrotron x-ray or neutron scattering data is known as the tool of choice for probing local structures. However, to solve the "structure problem" in low-dimensional materials with PDF is still challenging. For example for 2D materials of interest in this thesis the crystallographic modeling approach often yields unphysical thermal factors along stacking direction where new chemical intuitions about their actual structures and new modeling methodology/program are needed. Beyond this, lattice dynamical investigations on nanosized particles are extremely dicult. Laboratory tools such as Raman and infra-red only probe phonons at Brillouin zone center. Although in literature there are a great number of theoretical studies of their vibrational properties based on either empirical force elds or density functional theory, various approximations made in theories make the theoretical predictions less reliable. Also, there lacks the direct experiment result to validate the theory against. In this thesis, we studied the structure and dynamics of a wide variety of technologically relevant low-dimensional materials through synchrotron based x-ray PDF and high energy resolution inelastic x-ray scattering (HERIX) techniques. By collecting PDF data and employing advanced modeling program such as DiPy-CMI, we successfully determined the atomic structures of (i) emerging Ti3C2, Nb4C3 MXenes (transition metal carbides and/or nitrides) that are promising for energy storage

  6. Flow in axisymmetric expansion in a catalytic converter

    DEFF Research Database (Denmark)

    Gotfredsen, Erik; Meyer, Knud Erik

    The flow in an axisymmetric expansion (circular diffusor) is used in many different engineering applications, such as heat exchangers, catalytic converters and filters. These applications require a relatively uniform flow at the inlet. To minimise the pressure loss, an ideal solution would...... for a specific local flow rate and a non-uniform inflow to the catalyst will severely reduce the efficiency of the process. Since each ship will have a unique design the flow system, it is desirable to be able to design the system using Computational Fluid Dynamics (CFD). However, CFD fails to predict flow......-scaled model of the catalytic converter is constructed, see figure 1. The experiments are performed at laboratory conditions, with lower pressure, temperature and velocity than the full-scale catalytic converter. The Reynolds number based on the velocity in the inlet pipe and the diameter of the converter...

  7. The catalytic function of cytochrome P450 is entwined with its membrane-bound nature [version 1; referees: 4 approved

    Directory of Open Access Journals (Sweden)

    Carlo Barnaba

    2017-05-01

    Full Text Available Cytochrome P450, a family of monooxygenase enzymes, is organized as a catalytic metabolon, which requires enzymatic partners as well as environmental factors that tune its complex dynamic. P450 and its reducing counterparts—cytochrome P450-reductase and cytochrome b5—are membrane-bound proteins located in the cytosolic side of the endoplasmic reticulum. They are believed to dynamically associate to form functional complexes. Increasing experimental evidence signifies the role(s played by both protein-protein and protein-lipid interactions in P450 catalytic function and efficiency. However, the biophysical challenges posed by their membrane-bound nature have severely limited high-resolution understanding of the molecular interfaces of these interactions. In this article, we provide an overview of the current knowledge on cytochrome P450, highlighting the environmental factors that are entwined with its metabolic function. Recent advances in structural biophysics are also discussed, setting up the bases for a new paradigm in the study of this important class of membrane-bound enzymes.

  8. Conception of Repairable Dynamic Fault Trees and resolution by the use of RAATSS, a Matlab® toolbox based on the ATS formalism

    International Nuclear Information System (INIS)

    Manno, G.; Chiacchio, F.; Compagno, L.; D'Urso, D.; Trapani, N.

    2014-01-01

    Dynamic Fault Tree (DFT) is a well-known stochastic technique for conducting reliability studies of complex systems. At the state of the art, existing tools (both academic and commercial) do not fully support DFT with repairable components and repeated events, lowering the penetration of this powerful technique in real industrial applications (e.g., industrial processes and plants, computer, electronic and network applications). One of the main reasons limiting the attractiveness of DFT is that, originally, DFTs were conceived without repairable components; only recently few related works have started to deal with a formal semantic, which would avoid undefined behavior and misinterpretation of DFT. Other researchers have tackled the problem by introducing extensions of the original Fault Trees (FTs) technique like Boolean Driven Markov Processes (BDMPs) and Generalized Fault Trees (GFTs). However, despite they consider repairable systems and repeated events, we have found that the introduction of a different formalism with more complex features has again limited the penetration of these powerful methods in real applications. The target of this work is the original DFT technique. Starting from the state of the art, a set of standardized rules that frame the behaviors of dynamic gates are designed and a well-defined semantic for repairable-DFT is drawn through the application of a novel formalism, the Adaptive Transitions System (ATS). The proposed theoretical framework is afterward used to code a software tool, RAATSS, for the resolution of extended, repairable-DFT. Moreover, this work introduces some novel concepts regarding the modeling of a system by a DFT and provides a basic hint of the ATS capabilities to describe interdependencies in complex system. - Highlights: • A semantic for Repairable Dynamic Fault Tree (RDFT) was conceived. • Practical motivation for the use of RDFT is presented. • The conception of failure gates for the computation of the

  9. Catalytic bioreactors and methods of using same

    Science.gov (United States)

    Worden, Robert Mark; Liu, Yangmu Chloe

    2017-07-25

    Various embodiments provide a bioreactor for producing a bioproduct comprising one or more catalytically active zones located in a housing and adapted to keep two incompatible gaseous reactants separated when in a gas phase, wherein each of the one or more catalytically active zones may comprise a catalytic component retainer and a catalytic component retained within and/or thereon. Each of the catalytically active zones may additionally or alternatively comprise a liquid medium located on either side of the catalytic component retainer. Catalytic component may include a microbial cell culture located within and/or on the catalytic component retainer, a suspended catalytic component suspended in the liquid medium, or a combination thereof. Methods of using various embodiments of the bioreactor to produce a bioproduct, such as isobutanol, are also provided.

  10. Dynamics in mangroves assessed by high-resolution and multi-temporal satellite data: a case study in Zhanjiang Mangrove National Nature Reserve (ZMNNR, P. R. China

    Directory of Open Access Journals (Sweden)

    K. Leempoel

    2013-08-01

    Full Text Available Mangrove forests are declining across the globe, mainly because of human intervention, and therefore require an evaluation of their past and present status (e.g. areal extent, species-level distribution, etc. to implement better conservation and management strategies. In this paper, mangrove cover dynamics at Gaoqiao (P. R. China were assessed through time using 1967, 2000 and 2009 satellite imagery (sensors Corona KH-4B, Landsat ETM+, GeoEye-1 respectively. Firstly, multi-temporal analysis of satellite data was undertaken, and secondly biotic and abiotic differences were analysed between the different mangrove stands, assessed through a supervised classification of a high-resolution satellite image. A major decline in mangrove cover (−36% was observed between 1967 and 2009 due to rice cultivation and aquaculture practices. Moreover, dike construction has prevented mangroves from expanding landward. Although a small increase of mangrove area was observed between 2000 and 2009 (+24%, the ratio mangrove / aquaculture kept decreasing due to increased aquaculture at the expense of rice cultivation in the vicinity. From the land-use/cover map based on ground-truth data (5 × 5 m plot-based tree measurements (August–September, 2009 as well as spectral reflectance values (obtained from pansharpened GeoEye-1, both Bruguiera gymnorrhiza and small Aegiceras corniculatum are distinguishable at 73–100% accuracy, whereas tall A. corniculatum was correctly classified at only 53% due to its mixed vegetation stands with B. gymnorrhiza (overall classification accuracy: 85%. In the case of sediments, sand proportion was significantly different between the three mangrove classes. Overall, the advantage of very high resolution satellite images like GeoEye-1 (0.5 m for mangrove spatial heterogeneity assessment and/or species-level discrimination was well demonstrated, along with the complexity to provide a precise classification for non-dominant species (e

  11. Dynamics of explosive paroxysms at open andesitic systems: high-resolution mass distribution analyses of 2006 tephra from Tungurahua volcano (Ecuador)

    Science.gov (United States)

    Le Pennec, J.; Eychenne, J.; Ramon, P.; Yepes, H.

    2012-12-01

    Many andesitic volcanoes at subduction plate margins can experience in the course of their evolution periods of sub-continuous eruption during years, decades, or centuries. Such long-lived periods may embrace more or less intense outgassing events, extrusion of viscous lava flows and domes (e.g. Colima in Mexico, Merapi in Indonesia, Arenal in Costa Rica), and explosive activity of uneven intensity (e.g. Semeru in Indonesia, Sakurajima in Japan, Sangay in Ecuador). In addition, strong explosive events of short duration may occur, with potential generation of pyroclastic flows on the flanks and beyond, which can pose significant hazards in populated regions. The origin and dynamics of such violent eruptions remain poorly known and may involve a combination of different factors. Tungurahua volcano, Ecuador, reawaken in 1999 and is an example of such open-system behaviour that experienced a strong and deadly andesitic pyroclastic flow-forming event in August 2006. Inspection of the deposits suggested that the event could have been triggered by magma mixing (silicic pumices in the tephra), magma-water interaction (presence of xenolithic clasts) or deep andesitic magma reinjection (based on mineral chemistry). Here we investigate these options by performing a high-resolution mass budget analysis of the scoria fall deposit. This is achieved by analysing componentry compositions and their mass distribution pattern in the layer, which allow us to document and integrate exponential and power laws mass decay rates over wide areas. The results yield a total mass for the tephra layer of ~2 x 1010kg. The pumice mass fraction is far too small (paroxysm. Altogether our results support an explosive event fed by a deep gas-rich andesitic reinjection, which would have incorporated a pocket of older differentiated magma and eroded the upper conduit during the sub-plinian event. The high-resolution mass-based approach reveals useful to decipher the origin of the violent 2006 paroxysm

  12. Catalytic Decoupling of Quantum Information

    DEFF Research Database (Denmark)

    Majenz, Christian; Berta, Mario; Dupuis, Frédéric

    2017-01-01

    The decoupling technique is a fundamental tool in quantum information theory with applications ranging from quantum thermodynamics to quantum many body physics to the study of black hole radiation. In this work we introduce the notion of catalytic decoupling, that is, decoupling in the presence...... of an uncorrelated ancilla system. This removes a restriction on the standard notion of decoupling, which becomes important for structureless resources, and yields a tight characterization in terms of the max-mutual information. Catalytic decoupling naturally unifies various tasks like the erasure of correlations...

  13. Catalytic activity of Au nanoparticles

    DEFF Research Database (Denmark)

    Larsen, Britt Hvolbæk; Janssens, Ton V.W.; Clausen, Bjerne

    2007-01-01

    Au is usually viewed as an inert metal, but surprisingly it has been found that Au nanoparticles less than 3–5 nm in diameter are catalytically active for several chemical reactions. We discuss the origin of this effect, focusing on the way in which the chemical activity of Au may change with par......Au is usually viewed as an inert metal, but surprisingly it has been found that Au nanoparticles less than 3–5 nm in diameter are catalytically active for several chemical reactions. We discuss the origin of this effect, focusing on the way in which the chemical activity of Au may change...

  14. High-resolution multi-molecular stratigraphic records from North Atlantic drift sediments (ODP Sites 980, 984) reflecting Holocene climate and ocean dynamics

    Science.gov (United States)

    Holtvoeth, J.; Wagner, T.; Montlucon, D.; Mollenhauer, G.; McManus, J. F.; Oppo, D. W.; Eglinton, T. I.

    2005-12-01

    The North Atlantic plays an important role as the source region for northern component waters of thermohaline circulation. The hydrological system is highly sensitive to climatic changes. Underlying drift sediments record both changes in the hydrological system (lateral advection) and in `direct' material input from surface waters (primary production and eolian supply), and therefore represent excellent archives for past ocean and regional climate variability. Two sediment cores from North Atlantic drift sediments were taken during ODP Leg 162 (Site 980, Feni Drift, 55°N 15°W, water depth 2179 m, and Site 984, Bjorn Drift, 61°N 24°W, water depth 1648 m). While both sites experience similar atmospheric forcing, the present-day Bjorn Drift is bathed by Iceland-Scotland Overflow Water, while the Feni Drift is influenced by more southern sourced waters. Both sites exhibit exceptionally high sedimentation rates and thus enable reconstruction of climate-related changes within the North Atlantic with high temporal resolution. The composition of the organic matter (OM) in these sediments is closely coupled to the dynamics of the environment. Key factors that control quantity and quality of OM from marine and terrigenous sources in the drift sediments are surface water temperature and nutrient supply (marine primary productivity), wind speed (eolian supply of terrigenous OM), and strength and direction of bottom water currents (lateral redistribution of OM and export from continental margins). This study seeks evidence for rapid climate changes through development of high-resolution multi-molecular stratigraphic records of the sedimentary OM using Gas Chromatography/Time-Of-Flight Mass Spectrometry (GC-TOF-MS) analysis of total lipid extracts. We present high-resolution (transport, marine productivity, and terrigenous supply from the Last Glacial Maximum to the present. Alkenones, sterols, and other biomarkers characteristic for different phytoplankton groups (e

  15. High-resolution DEMs for High-mountain Asia: A systematic, region-wide assessment of geodetic glacier mass balance and dynamics

    Science.gov (United States)

    Shean, D. E.; Arendt, A. A.; Osmanoglu, B.; Montesano, P.

    2017-12-01

    High Mountain Asia (HMA) constitutes the largest glacierized region outside of the Earth's polar regions. Although available observations are limited, long-term records indicate sustained regional glacier mass loss since 1850, with increased loss in recent decades. Recent satellite data (e.g., GRACE, ICESat-1) show spatially variable glacier mass balance, with significant mass loss in the Himalaya and Hindu Kush and slight mass gain in the Karakoram. We generated 4000 high-resolution digital elevation models (DEMs) from sub-meter commercial stereo imagery (DigitalGlobe WorldView/GeoEye) acquired over glaciers in High-mountain Asia from 2002-present (mostly 2013-present). We produced a regional 8-m DEM mosaic for 2015 and estimated 15-year geodetic mass balance for 40000 glaciers larger than 0.1 km2. We are combining with other regional DEM sources to systematically document the spatiotemporal evolution of glacier mass balance for the entire HMA region. We also generated monthly to interannual DEM and velocity time series for high-priority sites distributed across the region, with >15-20 DEMs available for some locations from 2010-present. These records document glacier dynamics, seasonal snow accumulation/redistribution, and processes that affect glacier mass balance (e.g., ice-cliff retreat, debris cover evolution). These efforts will provide basin-scale assessments of snow/ice melt runoff contributions for model cal/val and downstream water resources applications. We will continue processing all archived and newly available commercial stereo imagery for HMA, and will release all DEMs through the HiMAT DAAC.

  16. A first principles study of the binding of formic acid in catalase complementing high resolution X-ray structures

    International Nuclear Information System (INIS)

    Rovira, Carme; Alfonso-Prieto, Mercedes; Biarnes, Xevi; Carpena, Xavi; Fita, Ignacio; Loewen, Peter C.

    2006-01-01

    Density functional molecular dynamics simulations using a QM/MM approach are used to get insight into the binding modes of formic acid in catalase. Two ligand binding sites are found, named A and B, in agreement with recent high resolution structures of catalase with bound formic acid. In addition, the calculations show that the His56 residue is protonated and the ligand is present as a formate anion. The lowest energy minimum structure (A) corresponds to the ligand interacting with both the heme iron and the catalytic residues (His56 and Asn129). The second minimum energy structure (B) corresponds to the situation in which the ligand interacts solely with the catalytic residues. A mechanism for the process of formic acid binding in catalase is suggested

  17. Resolution Machinery

    OpenAIRE

    Casares, Ramón

    2014-01-01

    The value of syntax is controversial: some see syntax as defining us as species, while for others it just facilitates communication. To assess syntax we investigate its relation to problem resolving. First we define a problem theory from first principles, and then we translate the theory concepts to mathematics, obtaining the requirements that every resolution machine has to implement. Such a resolution machine will be able to execute any possible resolution, tha...

  18. Short hydrogen bonds in the catalytic mechanism of serine proteases

    Directory of Open Access Journals (Sweden)

    VLADIMIR LESKOVAC

    2008-04-01

    Full Text Available The survey of crystallographic data from the Protein Data Bank for 37 structures of trypsin and other serine proteases at a resolution of 0.78–1.28 Å revealed the presence of hydrogen bonds in the active site of the enzymes, which are formed between the catalytic histidine and aspartate residues and are on average 2.7 Å long. This is the typical bond length for normal hydrogen bonds. The geometric properties of the hydrogen bonds in the active site indicate that the H atom is not centered between the heteroatoms of the catalytic histidine and aspartate residues in the active site. Taken together, these findings exclude the possibility that short “low-barrier” hydrogen bonds are formed in the ground state structure of the active sites examined in this work. Some time ago, it was suggested by Cleland that the “low-barrier hydrogen bond” hypothesis is operative in the catalytic mechanism of serine proteases, and requires the presence of short hydrogen bonds around 2.4 Å long in the active site, with the H atom centered between the catalytic heteroatoms. The conclusions drawn from this work do not exclude the validity of the “low-barrier hydrogen bond” hypothesis at all, but they merely do not support it in this particular case, with this particular class of enzymes.

  19. Engineering reactors for catalytic reactions

    Indian Academy of Sciences (India)

    ... improvements in reactor performance. In this article, application of recent (and not so recent) developments in engineering reactors for catalytic reactions is discussed. Some examples where performance enhancement was realized by catalyst design, appropriate choice of reactor, better injection and dispersion strategies ...

  20. Catalytic properties of niobium compounds

    International Nuclear Information System (INIS)

    Tanabe, K.; Iizuka, T.

    1983-04-01

    The catalytic activity and selectivity of niobium compounds including oxides, salts, organometallic compounds and others are outlined. The application of these compounds as catalysts to diversified reactions is reported. The nature and action of niobium catalysts are characteristic and sometimes anomalous, suggesting the necessity of basic research and the potential use as catalysts for important processes in the chemical industry. (Author) [pt

  1. Catalytic carboxyester hydrolysis by diaminodiphenols

    Indian Academy of Sciences (India)

    Administrator

    Two diaminodiphenols, 1 and 2, have been examined as catalysts for the hydrolysis of 4- nitrophenyl acetate (NA) and 4-nitrophenylphosphate (NP) in aqueous-acetonitrile (25% acetonitrile v/v) media at 35ºC, I = 1·0 mol dm–3. The compound 1 enhances the hydrolysis rate of NA more than 105 times. Its catalytic efficiency ...

  2. Engineering reactors for catalytic reactions

    Indian Academy of Sciences (India)

    on selectivity can make substantial impact on process viability and economics. Extensive studies have been conducted to establish sound basis for design and engineering of reactors for practising such catalytic reactions and for realizing improvements in reactor performance. In this article, application of recent (and not so ...

  3. Dynamics

    CERN Document Server

    Goodman, Lawrence E

    2001-01-01

    Beginning text presents complete theoretical treatment of mechanical model systems and deals with technological applications. Topics include introduction to calculus of vectors, particle motion, dynamics of particle systems and plane rigid bodies, technical applications in plane motions, theory of mechanical vibrations, and more. Exercises and answers appear in each chapter.

  4. High-Resolution Phenotypic Landscape of the RNA Polymerase II Trigger Loop.

    Directory of Open Access Journals (Sweden)

    Chenxi Qiu

    2016-11-01

    Full Text Available The active sites of multisubunit RNA polymerases have a "trigger loop" (TL that multitasks in substrate selection, catalysis, and translocation. To dissect the Saccharomyces cerevisiae RNA polymerase II TL at individual-residue resolution, we quantitatively phenotyped nearly all TL single variants en masse. Three mutant classes, revealed by phenotypes linked to transcription defects or various stresses, have distinct distributions among TL residues. We find that mutations disrupting an intra-TL hydrophobic pocket, proposed to provide a mechanism for substrate-triggered TL folding through destabilization of a catalytically inactive TL state, confer phenotypes consistent with pocket disruption and increased catalysis. Furthermore, allele-specific genetic interactions among TL and TL-proximal domain residues support the contribution of the funnel and bridge helices (BH to TL dynamics. Our structural genetics approach incorporates structural and phenotypic data for high-resolution dissection of transcription mechanisms and their evolution, and is readily applicable to other essential yeast proteins.

  5. New Enzymatic Method of Chiral Amino Acid Synthesis by Dynamic Kinetic Resolution of Amino Acid Amides: Use of Stereoselective Amino Acid Amidases in the Presence of α-Amino-ɛ-Caprolactam Racemase▿

    Science.gov (United States)

    Yamaguchi, Shigenori; Komeda, Hidenobu; Asano, Yasuhisa

    2007-01-01

    d- and l-amino acids were produced from l- and d-amino acid amides by d-aminopeptidase from Ochrobactrum anthropi C1-38 and l-amino acid amidase from Pseudomonas azotoformans IAM 1603, respectively, in the presence of α-amino-ɛ-caprolactam racemase from Achromobacter obae as the catalyst by dynamic kinetic resolution of amino acid amides. PMID:17586677

  6. High spectral resolution imaging of the dynamical atmosphere of the red supergiant Antares in the CO first overtone lines with VLTI/AMBER

    Science.gov (United States)

    Ohnaka, K.; Hofmann, K.-H.; Schertl, D.; Weigelt, G.; Baffa, C.; Chelli, A.; Petrov, R.; Robbe-Dubois, S.

    2013-07-01

    Aims: We present aperture-synthesis imaging of the red supergiant Antares (α Sco) in the CO first overtone lines. Our goal is to probe the structure and dynamics of the outer atmosphere. Methods: Antares was observed between 2.28 μm and 2.31 μm with VLTI/AMBER with spectral resolutions of up to 12 000 and angular resolutions as high as 7.2 mas at two epochs with a time interval of one year. Results: The reconstructed images in individual CO lines reveal that the star appears differently in the blue wing, line center, and red wing. In 2009, the images in the line center and red wing show an asymmetrically extended component, while the image in the blue wing shows little trace of it. In 2010, however, the extended component appears in the line center and blue wing, and the image in the red wing shows only a weak signature of the extended component. Our modeling of these AMBER data suggests that there is an outer atmosphere (MOLsphere) extending to 1.2-1.4 R⋆ with CO column densities of (0.5-1) × 1020 cm-2 and a temperature of ~2000 K. The CO line images observed in 2009 can be explained by a model in which a large patch or clump of CO gas is infalling at only 0-5 km s-1, while the CO gas in the remaining region is moving outward much faster at 20-30 km s-1. The images observed in 2010 suggest that a large clump of CO gas is moving outward at 0-5 km s-1, while the CO gas in the remaining region is infalling much faster at 20-30 km s-1. In contrast to the images in the CO lines, the AMBER data in the continuum show only a slight deviation from limb-darkened disks and only marginal time variations. We derive a limb-darkened disk diameter of 37.38 ± 0.06 mas and a power-law-type limb-darkening parameter of (8.7 ± 1.6) × 10-2 (2009) and 37.31 ± 0.09 mas and (1.5 ± 0.2) × 10-1 (2010). We also obtain an effective temperature of 3660 ± 120 K (the error includes the effects of the temporal flux variation that is assumed to be the same as Betelgeuse) and a

  7. Resolution and super-resolution.

    Science.gov (United States)

    Sheppard, Colin J R

    2017-06-01

    Many papers have claimed the attainment of super-resolution, i.e. resolution beyond that achieved classically, by measurement of the profile of a feature in the image. We argue that measurement of the contrast of the image of a dark bar on a bright background does not give a measure of resolution, but of detection sensitivity. The width of a bar that gives an intensity at the center of the bar of 0.735 that in the bright region (the same ratio as in the Rayleigh resolution criterion) is λ/(13.9×numerical aperture) for the coherent case with central illumination. This figure, which compares with λ/(numerical aperture) for the Abbe resolution limit with central illumination, holds for the classical case, and so is no indication of super-resolution. Theoretical images for two points, two lines, arrays of lines, arrays of bars, and grating objects are compared. These results can be used a reference for experimental results, to determine if super-resolution has indeed been attained. The history of the development of the theory of microscope resolution is outlined. © 2017 Wiley Periodicals, Inc.

  8. The influence of platinum washing-out time on its recovery from used auto catalytic converters

    Directory of Open Access Journals (Sweden)

    A. Fornalczyk

    2014-07-01

    Full Text Available The used catalytic converters contain small amounts of precious metals. Recovery of these metals is essential for environmental and economic reasons. This work presents a method of Platinum Group Metals (PGM recovery from auto catalytic converters in which they are washed out by a liquid metal. The magneto-hydro-dynamic pump was used to force circulation of liquid metal under the influence of electromagnetic fields The influence of process time on platinum recovery was also carried out.

  9. Dynamics of soil gas radon concentration in a high permeable soil based on a long-term high-resolution measurement series

    Science.gov (United States)

    Szabó, K. Z.; Horváth, Á.; Jordán, Gy.; Szabó, Cs.

    2012-04-01

    One method of calculating Geogenic Radon Potential (GRP) is to estimate a continuous variable from the equilibrium concentration of 222Rn in soil gas, in kBq/m3 (C∞) and the effective permeability of soil, in m2 (k). These parameters can be determined during field work or can be estimated from other available parameters, such as 226Ra concentration in dry soil (Bq/kg) or porosity, using transfer functions. Assuming short field measurement, temporal variation of soil gas 222Rn concentration (csoilRn) can cause difference of the measured value from C∞ which should be considered during the evaluation. A long-term high-resolution observation can reveal various temporal features such as seasonality in csoilRn. The main aim of this study was to determine the dynamics of csoilRn in terms of trend, periodicity and transient event in a high permeable soil (1.5E-11 m2) during a one year period. We measured the csoilRn in 15 minutes periods for one week in every month using RAD7 radon monitor coupled with soil probe (Durridge Company Inc.). The sampling depth was 80 cm. The measurement site was located in a Budapest urban area, Hungary. The underlying geological formation at the measurement site is Quaternary (upper Pleistocene) fluvial sediment, a Pleistocene diamicton (fluvial sand, gravel, clay). Robust statistical analysis and time series analysis were used for the characterization of radon dynamics in the studied high permeable soil. Our results of statistical analyses showed seasonality in csoilRn. We have observed statistically significant differences of csoilRn between winter (from October to March) and summer measurements (from May to September). Medians of the csoilRn data of summer weeks are lower than those of in winter. According to the Mann-Whitney (Wilcoxon) Test the medians of these two groups are significantly different at the 95% confidence level. The average of the median values for the winter season was 2.5 times higher (7.0 kBq m-3) than for the

  10. Vapor Phase Catalytic Ammonia Reduction

    Science.gov (United States)

    Flynn, Michael T.; Harper, Lynn D. (Technical Monitor)

    1994-01-01

    This paper discusses the development of a Vapor Phase Catalytic Ammonia Reduction (VPCAR) teststand and the results of an experimental program designed to evaluate the potential of the technology as a water purification process. In the experimental program the technology is evaluated based upon product water purity, water recovery rate, and power consumption. The experimental work demonstrates that the technology produces high purity product water and attains high water recovery rates at a relatively high specific power consumption. The experimental program was conducted in 3 phases. In phase I an Igepon(TM) soap and water mixture was used to evaluate the performance of an innovative Wiped-Film Rotating-Disk evaporator and associated demister. In phase II a phenol-water solution was used to evaluate the performance of the high temperature catalytic oxidation reactor. In phase III a urine analog was used to evaluate the performance of the combined distillation/oxidation functions of the processor.

  11. Enhanced catalytic behavior of Ni alloys in steam methane reforming

    Science.gov (United States)

    Yoon, Yeongpil; Kim, Hanmi; Lee, Jaichan

    2017-08-01

    The dissociation process of methane on Ni and Ni alloys are investigated by density functional theory (DFT) in terms of catalytic efficiency and carbon deposition. Examining the dissociation to CH3, CH2, CH, C, and H is not sufficient to properly predict the catalytic efficiency and carbon deposition, and further investigation of the CO gas-evolving reaction is required to completely understand methane dissociation in steam. The location of alloying element in Ni alloy needed be addressed from the results of ab-inito molecular dynamics (MD). The reaction pathway of methane dissociation associated with CO gas evolution is traced by performing first-principles calculations of the adsorption and activation energies of each dissociation step. During the dissociation process, two alternative reaction steps producing adsorbed C and H or adsorbed CO are critically important in determining coking inhibition as well as H2 gas evolution (i.e., the catalytic efficiency). The theoretical calculations presented here suggest that alloying Ni with Ru is an effective way to reduce carbon deposition and enhance the catalytic efficiency of H2 fueling in solid oxide fuel cells (SOFCs).

  12. Mechanism of Ribonuclease III Catalytic Regulation by Serine Phosphorylation

    Science.gov (United States)

    Gone, Swapna; Alfonso-Prieto, Mercedes; Paudyal, Samridhdi; Nicholson, Allen W.

    2016-05-01

    Ribonuclease III (RNase III) is a conserved, gene-regulatory bacterial endonuclease that cleaves double-helical structures in diverse coding and noncoding RNAs. RNase III is subject to multiple levels of control, reflective of its global regulatory functions. Escherichia coli (Ec) RNase III catalytic activity is known to increase during bacteriophage T7 infection, reflecting the expression of the phage-encoded protein kinase, T7PK. However, the mechanism of catalytic enhancement is unknown. This study shows that Ec-RNase III is phosphorylated on serine in vitro by purified T7PK, and identifies the targets as Ser33 and Ser34 in the N-terminal catalytic domain. Kinetic experiments reveal a 5-fold increase in kcat and a 1.4-fold decrease in Km following phosphorylation, providing a 7.4-fold increase in catalytic efficiency. Phosphorylation does not change the rate of substrate cleavage under single-turnover conditions, indicating that phosphorylation enhances product release, which also is the rate-limiting step in the steady-state. Molecular dynamics simulations provide a mechanism for facilitated product release, in which the Ser33 phosphomonoester forms a salt bridge with the Arg95 guanidinium group, thereby weakening RNase III engagement of product. The simulations also show why glutamic acid substitution at either serine does not confer enhancement, thus underscoring the specific requirement for a phosphomonoester.

  13. Inorganic membranes and catalytic reactors

    OpenAIRE

    Rangel, Maria do Carmo

    1997-01-01

    Membrane reactors are reviewed with emphasis in their applications in catalysis field. The basic principles of these systems are presented as well as a historical development. The several kinds of catalytic membranes and their preparations are discussed including the problems, needs and challenges to be solved in order to use these reactors in commercial processes. Some applications of inorganic membrane reactors are also shown. It was concluded that these systems have a great potential for i...

  14. Resolution propositions

    International Nuclear Information System (INIS)

    2003-05-01

    To put a resolution to the meeting in relation with the use of weapons made of depleted uranium is the purpose of this text. The situation of the use of depleted uranium by France during the Gulf war and other recent conflicts will be established. This resolution will give the most strict recommendations face to the eventual sanitary and environmental risks in the use of these kind of weapons. (N.C.)

  15. 3D modelling by computational fluid dynamics of local interactions of momentum, mass and heat transfers with catalyst deactivation in gas-solid catalytic reactors of low aspect ratios

    OpenAIRE

    Alzahrani, Faris

    2016-01-01

    Packed beds of gas-solid systems are extensively used as reactors, separators, dryers, filters, heat exchangers and combustors. The design of packed beds requires a detailed knowledge of local dynamics of flow, composition and temperature. Unfortunately, investigations for the development of 3D modelling codes by computational fluid dynamics are still not sufficiently mature compared with those relying on 2D modelling or simplified pseudo-homogenous models. This project investigates non-unifo...

  16. Docking and Molecular Dynamics Calculations of Some Previously Studied and newly Designed Ligands to Catalytic Core Domain of HIV-1 Integrase and an Investigation to Effects of Conformational Changes of Protein on Docking Results

    Directory of Open Access Journals (Sweden)

    Selami Ercan

    2016-10-01

    Full Text Available Nowadays, AIDS still remains as a worldwide pandemic and continues to cause many death which arise from HIV-1 virus. For nearly 35 years, drugs that target various steps of virus life cycle have been developed. HIV-1 integrase is the one of these steps which is essential for virus life cycle. Computer aided drug design is being used in many drug design studies as also used in development of the first HIV-1 integrase inhibitor Raltegravir. In this study 3 ligands which are used as HIV-1 integrase inhibitors and 4 newly designed ligands were docked to catalytic core domain of HIV-1 integrase. Each of ligands docked to three different conformations of protein. Prepared complexes (21 item were carried out by 50 ns MD simulations and results were analyzed. Finally, the binding free energies of ligands were calculated. Hereunder, it was determined that designed ligands L01 and L03 gave favorable results. The questions about the ligands which have low docking scores in a conformation of protein could give better scores in another conformation of protein and if the MD simulations carry the different oriented and different localized ligands in same position at the end of simulation were answered.

  17. High resolution backscattering instruments

    International Nuclear Information System (INIS)

    Coldea, R.

    2001-01-01

    The principle of operation of indirect-geometry time-of-flight spectrometers are presented, including the IRIS at the ISIS spallation neutron source. The key features that make those types of spectrometers ideally suited for low-energy spectroscopy are: high energy resolution over a wide dynamic range, and simultaneous measurement over a large momentum transfer range provided by the wide angular detector coverage. To exemplify these features are discussed of single-crystal experiments of the spin dynamics in the two-dimensional frustrated quantum magnet Cs 2 CuCl 4 . (R.P.)

  18. Angstrom analysis with dynamic in-situ aberration corrected electron microscopy

    International Nuclear Information System (INIS)

    Gai, P L; Boyes, E D

    2010-01-01

    Following the pioneering development of atomic resolution in-situ environmental TEM (ETEM) for direct probing of gas-solid reactions, recent developments are presented of dynamic real time in-situ studies at the Angstrom level in an aberration corrected electron microscope. The in-situ data from Pt-Pd nanoparticles on carbon with the corresponding FFT/optical diffractogram (OD) illustrate an achieved resolution of 0 C and higher, in a double aberration corrected JEOL 2200 FS TEM/STEM employing a wider gap objective pole piece and gas tolerant TMP column pumping system. Direct observations of dynamic biofuel catalysts under controlled calcinations conditions and quantified with catalytic reactivity and physico-chemical studies show the benefits in-situ aberration correction in unveiling the evolution of surface active sites necessary for the development efficient heterogeneous catalysts. The new results open up opportunities for dynamic studies of materials in an aberration corrected environment and direct future development activities.

  19. Probing Ultrafast Electron Dynamics at Surfaces Using Soft X-Ray Transient Reflectivity Spectroscopy

    Science.gov (United States)

    Baker, L. Robert; Husek, Jakub; Biswas, Somnath; Cirri, Anthony

    The ability to probe electron dynamics with surface sensitivity on the ultrafast time scale is critical for understanding processes such as charge separation, injection, and surface trapping that mediate efficiency in catalytic and energy conversion materials. Toward this goal, we have developed a high harmonic generation (HHG) light source for femtosecond soft x-ray reflectivity. Using this light source we investigated the ultrafast carrier dynamics at the surface of single crystalline α-Fe2O3, polycrystalline α-Fe2O3, and the mixed metal oxide, CuFeO2. We have recently demonstrated that CuFeO2 in particular is a selective catalyst for photo-electrochemical CO2 reduction to acetate; however, the role of electronic structure and charge carrier dynamics in mediating catalytic selectivity has not been well understood. Soft x-ray reflectivity measurements probe the M2,3, edges of the 3d transition metals, which provide oxidation and spin state resolution with element specificity. In addition to chemical state specificity, these measurements are also surface sensitive, and by independently simulating the contributions of the real and imaginary components of the complex refractive index, we can differentiate between surface and sub-surface contributions to the excited state spectrum. Accordingly, this work demonstrates the ability to probe ultrafast carrier dynamics in catalytic materials with element and chemical state specificity and with surface sensitivity.

  20. Molecular catalytic coal liquid conversion

    Energy Technology Data Exchange (ETDEWEB)

    Stock, L.M.; Yang, Shiyong [Univ. of Chicago, IL (United States)

    1995-12-31

    This research, which is relevant to the development of new catalytic systems for the improvement of the quality of coal liquids by the addition of dihydrogen, is divided into two tasks. Task 1 centers on the activation of dihydrogen by molecular basic reagents such as hydroxide ion to convert it into a reactive adduct (OH{center_dot}H{sub 2}){sup {minus}} that can reduce organic molecules. Such species should be robust withstanding severe conditions and chemical poisons. Task 2 is focused on an entirely different approach that exploits molecular catalysts, derived from organometallic compounds that are capable of reducing monocyclic aromatic compounds under very mild conditions. Accomplishments and conclusions are discussed.

  1. Catalytic Organometallic Reactions of Ammonia

    Science.gov (United States)

    Klinkenberg, Jessica L.

    2012-01-01

    Until recently, ammonia had rarely succumbed to catalytic transformations with homogeneous catalysts, and the development of such reactions that are selective for the formation of single products under mild conditions has encountered numerous challenges. However, recently developed catalysts have allowed several classes of reactions to create products with nitrogen-containing functional groups from ammonia. These reactions include hydroaminomethylation, reductive amination, alkylation, allylic substitution, hydroamination, and cross-coupling. This Minireview describes examples of these processes and the factors that control catalyst activity and selectivity. PMID:20857466

  2. Catalytic Combustion of Ethyl Acetate

    OpenAIRE

    ÖZÇELİK, Tuğba GÜRMEN; ATALAY, Süheyda; ALPAY, Erden

    2014-01-01

    The catalytic combustion of ethyl acetate over prepared metal oxide catalysts was investigated. CeO, Co2O3, Mn2O3, Cr2O3, and CeO-Co2O3 catalysts were prepared on monolith supports and they were tested. Before conducting the catalyst experiments, we searched for the homogeneous gas phase combustion reaction of ethyl acetate. According to the homogeneous phase experimental results, 45% of ethyl acetate was converted at the maximum reactor temperature tested (350 °C). All the prepare...

  3. Kinetics of heterogeneous catalytic reactions

    CERN Document Server

    Boudart, Michel

    2014-01-01

    This book is a critical account of the principles of the kinetics of heterogeneous catalytic reactions in the light of recent developments in surface science and catalysis science. Originally published in 1984. The Princeton Legacy Library uses the latest print-on-demand technology to again make available previously out-of-print books from the distinguished backlist of Princeton University Press. These paperback editions preserve the original texts of these important books while presenting them in durable paperback editions. The goal of the Princeton Legacy Library is to vastly increase acc

  4. Synthesis of Chiral Cyclic Carbonates via Kinetic Resolution of Racemic Epoxides and Carbon Dioxide

    Directory of Open Access Journals (Sweden)

    Xiao Wu

    2016-01-01

    Full Text Available The catalytic synthesis of cyclic carbonates using carbon dioxide as a C1-building block is a highly active area of research. Here, we review the catalytic production of enantiomerically enriched cyclic carbonates via kinetic resolution of racemic epoxides catalysed by metal-containing catalyst systems.

  5. Conflict Resolution

    African Journals Online (AJOL)

    tural adjustment. In its view, structural adjustment, or now Poverty Reduction ... of dissonance between expectations and actual rewards. Ted Gurr's ... dissonance. All of these are perceptions, psychological constructs and individual experiences. Its logical implication is that conflict resolution should respond by changing ...

  6. How accurate and statistically robust are catalytic site predictions based on closeness centrality?

    Directory of Open Access Journals (Sweden)

    Livesay Dennis R

    2007-05-01

    Full Text Available Abstract Background We examine the accuracy of enzyme catalytic residue predictions from a network representation of protein structure. In this model, amino acid α-carbons specify vertices within a graph and edges connect vertices that are proximal in structure. Closeness centrality, which has shown promise in previous investigations, is used to identify important positions within the network. Closeness centrality, a global measure of network centrality, is calculated as the reciprocal of the average distance between vertex i and all other vertices. Results We benchmark the approach against 283 structurally unique proteins within the Catalytic Site Atlas. Our results, which are inline with previous investigations of smaller datasets, indicate closeness centrality predictions are statistically significant. However, unlike previous approaches, we specifically focus on residues with the very best scores. Over the top five closeness centrality scores, we observe an average true to false positive rate ratio of 6.8 to 1. As demonstrated previously, adding a solvent accessibility filter significantly improves predictive power; the average ratio is increased to 15.3 to 1. We also demonstrate (for the first time that filtering the predictions by residue identity improves the results even more than accessibility filtering. Here, we simply eliminate residues with physiochemical properties unlikely to be compatible with catalytic requirements from consideration. Residue identity filtering improves the average true to false positive rate ratio to 26.3 to 1. Combining the two filters together has little affect on the results. Calculated p-values for the three prediction schemes range from 2.7E-9 to less than 8.8E-134. Finally, the sensitivity of the predictions to structure choice and slight perturbations is examined. Conclusion Our results resolutely confirm that closeness centrality is a viable prediction scheme whose predictions are statistically

  7. Catalytic enantioselective Reformatsky reaction with ketones

    NARCIS (Netherlands)

    Fernandez-Ibanez, M. Angeles; Macia, Beatriz; Minnaard, Adriaan J.; Feringa, Ben L.

    2008-01-01

    Chiral tertiary alcohols were obtained with good yields and enantioselectivities via a catalytic Reformatsky reaction with ketones, including the challenging diaryl ketones, using chiral BINOL derivatives.

  8. Continued Multidisciplinary study Of Continental/ocean Climate dynamics using High-resolution records from the eastern mediterraneAn (MOCCHA)

    Science.gov (United States)

    de Lange, Gert J.; Versteegh, G.; Zonneveld, K.; Bernasconi, S.

    2010-05-01

    Studies on high-resolution paleoclimate and with high-frequency variations, demand for continuous marine records with sufficient time resolution. Such records are rare but vital for our understanding of causes and consequences of climate and environmental change at decadal to millennial time scales. Our initial studies at a near-coastal and a deep Mediterranean anoxic basin site seem to provide a continuous marine paleo-climate record that permits such high-resolution and well dated climate reconstructions for at least the last few kyrs. Cores for the MOCCHA project have been collected during the pre-Moccha ESPRESSO cruise with RV Universitatis and CAPUCCINO cruise with RV Poseidon, followed by the DOPPIO cruise and the MACCHIATO-cruise with RV Pelagia. The cores recovered and studied thusfar appear to contain largely laminated sediments (submillimetric) down to 10 kyr. We will introduce the sites with existing and recently published evidence and supplement these with preliminary results for both sites obtained during these cruises. All of these are illustrating their suitability for high-resolution studies of paleoclimate that we hope to extend to > 35 kyr, i.e. for future IODP drilling. This work is supported by the EUROMARGINS Programme of the European Science Foundation NWO.817.01.002 MOCCHA project).

  9. Catalytic converters in the fireplace

    International Nuclear Information System (INIS)

    Kouki, J.

    1995-01-01

    In addition to selecting the appropriate means of heating and using dry fuel, the amount of harmful emissions contained by flue gases produced by fireplaces can be reduced by technical means. One such option is to use an oxidising catalytic converter. Tests at TTS Institute's Heating Studies Experimental Station have focused on two such converters (dense and coarse) mounted in light-weight iron heating stoves. The ability of the dense catalytic converter to oxidise carbon monoxide gases proved to be good. The concentration of carbon monoxide in the flue gases was reduced by as much as 90 %. Measurements conducted by VTT (Technical Research Centre of Finland) showed that the conversion of other gases, e.g. of methane, was good. The exhaust resistance caused by the dense converter was so great as to necessitate the mounting of a fluegas evacuation fan in the chimney for the purpose of creating sufficient draught. When relying on natural draught, the dense converter requires a chimney of at least 7 metres and a by-pass connection while the fire is being lit. In addition, the converter will have to be constructed to be less dense and this will mean that it's capability to oxidise non-combusted gases will be reduced. The coarse converter did not impair the draught but it's oxidising property was insufficient. With the tests over, the converter was not observed to have become blocked up by impurities

  10. Catalytic conversion of light alkanes

    Energy Technology Data Exchange (ETDEWEB)

    Lyons, J.E.

    1992-06-30

    The second Quarterly Report of 1992 on the Catalytic Conversion of Light Alkanes reviews the work done between April 1, 1992 and June 31, 1992 on the Cooperative Agreement. The mission of this work is to devise a new catalyst which can be used in a simple economic process to convert the light alkanes in natural gas to oxygenate products that can either be used as clean-burning, high octane liquid fuels, as fuel components or as precursors to liquid hydrocarbon uwspomdon fuel. During the past quarter we have continued to design, prepare, characterize and test novel catalysts for the mild selective reaction of light hydrocarbons with air or oxygen to produce alcohols directly. These catalysts are designed to form active metal oxo (MO) species and to be uniquely active for the homolytic cleavage of the carbon-hydrogen bonds in light alkanes producing intermediates which can form alcohols. We continue to investigate three molecular environments for the active catalytic species that we are trying to generate: electron-deficient macrocycles (PHASE I), polyoxometallates (PHASE II), and regular oxidic lattices including zeolites and related structures as well as other molecular surface structures having metal oxo groups (PHASE I).

  11. Toward a High-Resolution Monitoring of Continental Surface Water Extent and Dynamics, at Global Scale: from GIEMS (Global Inundation Extent from Multi-Satellites) to SWOT (Surface Water Ocean Topography)

    Science.gov (United States)

    Prigent, Catherine; Lettenmaier, Dennis P.; Aires, Filipe; Papa, Fabrice

    2016-03-01

    Up to now, high-resolution mapping of surface water extent from satellites has only been available for a few regions, over limited time periods. The extension of the temporal and spatial coverage was difficult, due to the limitation of the remote sensing technique [e.g., the interaction of the radiation with vegetation or cloud for visible observations or the temporal sampling with the synthetic aperture radar (SAR)]. The advantages and the limitations of the various satellite techniques are reviewed. The need to have a global and consistent estimate of the water surfaces over long time periods triggered the development of a multi-satellite methodology to obtain consistent surface water all over the globe, regardless of the environments. The Global Inundation Extent from Multi-satellites (GIEMS) combines the complementary strengths of satellite observations from the visible to the microwave, to produce a low-resolution monthly dataset (0.25^circ × 0.25^circ) of surface water extent and dynamics. Downscaling algorithms are now developed and applied to GIEMS, using high-spatial-resolution information from visible, near-infrared, and synthetic aperture radar (SAR) satellite images, or from digital elevation models. Preliminary products are available down to 500-m spatial resolution. This work bridges the gaps and prepares for the future NASA/CNES Surface Water Ocean Topography (SWOT) mission to be launched in 2020. SWOT will delineate surface water extent estimates and their water storage with an unprecedented spatial resolution and accuracy, thanks to a SAR in an interferometry mode. When available, the SWOT data will be adopted to downscale GIEMS, to produce a long time series of water surfaces at global scale, consistent with the SWOT observations.

  12. MIiSR: Molecular Interactions in Super-Resolution Imaging Enables the Analysis of Protein Interactions, Dynamics and Formation of Multi-protein Structures

    Science.gov (United States)

    Caetano, Fabiana A.; Dirk, Brennan S.; Tam, Joshua H. K.; Cavanagh, P. Craig; Goiko, Maria; Ferguson, Stephen S. G.; Pasternak, Stephen H.; Dikeakos, Jimmy D.; de Bruyn, John R.; Heit, Bryan

    2015-01-01

    Our current understanding of the molecular mechanisms which regulate cellular processes such as vesicular trafficking has been enabled by conventional biochemical and microscopy techniques. However, these methods often obscure the heterogeneity of the cellular environment, thus precluding a quantitative assessment of the molecular interactions regulating these processes. Herein, we present Molecular Interactions in Super Resolution (MIiSR) software which provides quantitative analysis tools for use with super-resolution images. MIiSR combines multiple tools for analyzing intermolecular interactions, molecular clustering and image segmentation. These tools enable quantification, in the native environment of the cell, of molecular interactions and the formation of higher-order molecular complexes. The capabilities and limitations of these analytical tools are demonstrated using both modeled data and examples derived from the vesicular trafficking system, thereby providing an established and validated experimental workflow capable of quantitatively assessing molecular interactions and molecular complex formation within the heterogeneous environment of the cell. PMID:26657340

  13. MIiSR: Molecular Interactions in Super-Resolution Imaging Enables the Analysis of Protein Interactions, Dynamics and Formation of Multi-protein Structures.

    Directory of Open Access Journals (Sweden)

    Fabiana A Caetano

    2015-12-01

    Full Text Available Our current understanding of the molecular mechanisms which regulate cellular processes such as vesicular trafficking has been enabled by conventional biochemical and microscopy techniques. However, these methods often obscure the heterogeneity of the cellular environment, thus precluding a quantitative assessment of the molecular interactions regulating these processes. Herein, we present Molecular Interactions in Super Resolution (MIiSR software which provides quantitative analysis tools for use with super-resolution images. MIiSR combines multiple tools for analyzing intermolecular interactions, molecular clustering and image segmentation. These tools enable quantification, in the native environment of the cell, of molecular interactions and the formation of higher-order molecular complexes. The capabilities and limitations of these analytical tools are demonstrated using both modeled data and examples derived from the vesicular trafficking system, thereby providing an established and validated experimental workflow capable of quantitatively assessing molecular interactions and molecular complex formation within the heterogeneous environment of the cell.

  14. Heterogeneous catalytic degradation of polyacrylamide solution | Hu ...

    African Journals Online (AJOL)

    Modified with trace metal elements, the catalytic activity of Fe2O3/Al2O3 could be changed greatly. Among various trace metal elements, Fe2O3/Al2O3 catalysts modified with Co and Cu showed great increase on catalytic activity. International Journal of Engineering, Science and Technology, Vol. 2, No. 7, 2010, pp. 110- ...

  15. Catalytic gasification of dry and wet biomass

    NARCIS (Netherlands)

    van Rossum, G.; Potic, B.; Kersten, Sascha R.A.; van Swaaij, Willibrordus Petrus Maria

    2009-01-01

    Catalytic gasification of dry biomass and of wet biomass streams in hot compressed water are reviewed and discussed as potential technologies for the production of synthesis gas, hydrogen- and methane-rich gas. Next to literature data also new experimental results from our laboratory on catalytic

  16. Non-catalytic recuperative reformer

    Science.gov (United States)

    Khinkis, Mark J.; Kozlov, Aleksandr P.; Kurek, Harry

    2015-12-22

    A non-catalytic recuperative reformer has a flue gas flow path for conducting hot flue gas from a thermal process and a reforming mixture flow path for conducting a reforming mixture. At least a portion of the reforming mixture flow path is embedded in the flue gas flow path to permit heat transfer from the hot flue gas to the reforming mixture. The reforming mixture flow path contains substantially no material commonly used as a catalyst for reforming hydrocarbon fuel (e.g., nickel oxide, platinum group elements or rhenium), but instead the reforming mixture is reformed into a higher calorific fuel via reactions due to the heat transfer and residence time. In a preferred embodiment, extended surfaces of metal material such as stainless steel or metal alloy that are high in nickel content are included within at least a portion of the reforming mixture flow path.

  17. Electrochemical promotion of catalytic reactions

    Science.gov (United States)

    Imbihl, R.

    2010-05-01

    The electrochemical promotion of heterogeneously catalyzed reactions (EPOC) became feasible through the use of porous metal electrodes interfaced to a solid electrolyte. With the O 2- conducting yttrium stabilized zirconia (YSZ), the Na + conducting β″-Al 2O 3 (β-alumina), and several other types of solid electrolytes the EPOC effect has been demonstrated for about 100 reaction systems in studies conducted mainly in the mbar range. Surface science investigations showed that the physical basis for the EPOC effect lies in the electrochemically induced spillover of oxygen and alkali metal, respectively, onto the surface of the metal electrodes. For the catalytic promotion effect general concepts and mechanistic schemes were proposed but these concepts and schemes are largely speculative. Applying surface analytical tools to EPOC systems the proposed mechanistic schemes can be verified or invalidated. This report summarizes the progress which has been achieved in the mechanistic understanding of the EPOC effect.

  18. Selective catalytic oxidation of ammonia

    Energy Technology Data Exchange (ETDEWEB)

    Leppaelahti, J.; Koljonen, T. [VTT Energy, Espoo (Finland)

    1996-12-31

    In the combustion of fossil fuels, the principal source of nitrogen oxides is nitrogen bound in the fuel structure. In gasification, a large part of fuel nitrogen forms NH{sub 3}, which may form nitrogen oxides during gas combustion. If NH{sub 3} and other nitrogen species could be removed from hot gas, the NO emission could be considerably reduced. However, relatively little attention has been paid to finding new means of removing nitrogen compounds from the hot gasification gas. The possibility of selectively oxidizing NH{sub 3} to N{sub 2} in the hot gasification has been studied at VTT Energy. The largest NH{sub 3} reductions have been achieved by catalytic oxidation on aluminium oxides. (author) (4 refs.)

  19. Crystal structure of the human dual specificity phosphatase 1 catalytic domain.

    Science.gov (United States)

    Gumpena, Rajesh; Lountos, George T; Raran-Kurussi, Sreejith; Tropea, Joseph E; Cherry, Scott; Waugh, David S

    2018-02-01

    The dual specificity phosphatase DUSP1 was the first mitogen activated protein kinase phosphatase (MKP) to be identified. It dephosphorylates conserved tyrosine and threonine residues in the activation loops of mitogen activated protein kinases ERK2, JNK1 and p38-alpha. Here, we report the crystal structure of the human DUSP1 catalytic domain at 2.49 Å resolution. Uniquely, the protein was crystallized as an MBP fusion protein in complex with a monobody that binds to MBP. Sulfate ions occupy the phosphotyrosine and putative phosphothreonine binding sites in the DUSP1 catalytic domain. © 2017 The Protein Society.

  20. Diesel engine catalytic combustor system. [aircraft engines

    Science.gov (United States)

    Ream, L. W. (Inventor)

    1984-01-01

    A low compression turbocharged diesel engine is provided in which the turbocharger can be operated independently of the engine to power auxiliary equipment. Fuel and air are burned in a catalytic combustor to drive the turbine wheel of turbine section which is initially caused to rotate by starter motor. By opening a flapper value, compressed air from the blower section is directed to catalytic combustor when it is heated and expanded, serving to drive the turbine wheel and also to heat the catalytic element. To start, engine valve is closed, combustion is terminated in catalytic combustor, and the valve is then opened to utilize air from the blower for the air driven motor. When the engine starts, the constituents in its exhaust gas react in the catalytic element and the heat generated provides additional energy for the turbine section.

  1. The evolution of catalytic function

    Science.gov (United States)

    Maurel, Marie-Christine; Ricard, Jacques

    2006-03-01

    It is very likely that the main driving force of enzyme evolution is the requirement to improve catalytic and regulatory efficiency which results from the intrinsic performance as well as from the spatial and functional organization of enzymes in living cells. Kinetic co-operativity may occur in simple monomeric proteins if they display “slow” conformational transitions, at the cost of catalytic efficiency. Oligomeric enzymes on the other hand can be both efficient and co-operative. We speculate that the main reason for the emergence of co-operative oligomeric enzymes is the need for catalysts that are both cooperative and efficient. As it is not useful for an enzyme to respond to a change of substrate concentration in a complex kinetic way, the emergence of symmetry has its probable origin in a requirement for “functional simplicity”. In a living cell, enzyme are associated with other macromolecules and membranes. The fine tuning of their activity may also be reached through mutations of the microenvironment. Our hypothesis is that these mutations are related to the vectorial transport of molecules, to achieve the hysteresis loops of enzyme reactions generated by the coupling of reaction and diffusion, through the co-operativity brought about by electric interactions between a charged substrate and a membrane, and last but not least, through oscillations. As the physical origins of these effects are very simple and do not require complex molecular devices, it is very likely that the functional advantage generated by the spatial and functional organization of enzyme molecules within the cell have appeared in prebiotic catalysis or very early during the primeval stages of biological evolution. We shall began this paper by presenting the nature of the probable earliest catalysts in the RNA world.

  2. New Catalytic DNA Biosensors for Radionuclides and Metal ions

    International Nuclear Information System (INIS)

    Lu, Yi

    2003-01-01

    The goals of the project are to develop new catalytic DNA biosensors for simultaneous detection and quantification of bioavailable radionuclides and metal ions, and apply the sensors for on-site, real-time assessment of concentration, speciation and stability of the individual contaminants during and after bioremediation. A negative selection strategy was tested and validated. In vitro selection was shown to yield highly active and specific transition metal ion-dependent catalytic DNA/RNA. A fluorescence resonance energy transfer (FRET) study of in vitro selected DNA demonstrated that the trifluorophore labeled system is a simple and powerful tool in studying complex biomolecules structure and dynamics, and is capable of revealing new sophisticated structural changes. New fluorophore/quenchers in a single fluorosensor yielded improved signal to noise ratio in detection, identification and quantification of metal contaminants. Catalytic DNA fluorescent and colorimetric sensors were shown useful in sensing lead in lake water and in leaded paint. Project results were described in two papers and two patents, and won an international prize

  3. Continuous monitoring bed-level dynamics on an intertidal flat: Introducing novel, stand-alone high-resolution SED-sensors

    NARCIS (Netherlands)

    Hu, Z.; Lenting, W.; Van der Wal, D.; Bouma, T.J.

    2015-01-01

    Tidal flat morphology is continuously shaped by hydrodynamic forces, resulting in a highly dynamic bed surface. The knowledge of short-term bed-level changes is important both for assessing sediment transport processes as well as for understanding critical ecological processes, such as vegetation

  4. Forced thermal cycling of catalytic reactions: experiments and modelling

    DEFF Research Database (Denmark)

    Jensen, Søren; Olsen, Jakob Lind; Thorsteinsson, Sune

    2007-01-01

    Recent studies of catalytic reactions subjected to fast forced temperature oscillations have revealed a rate enhancement increasing with temperature oscillation frequency. We present detailed studies of the rate enhancement up to frequencies of 2.5 Hz. A maximum in the rate enhancement is observed...... at about 1 Hz. A model for the rate enhancement that includes the surface kinetics and the dynamic partial pressure variations in the reactor is introduced. The model predicts a levelling off of the rate enhancement with frequency at about 1 Hz. The experimentally observed decrease above 1 Hz is explained...

  5. Low temperature catalytic combustion of natural gas - hydrogen - air mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Newson, E.; Roth, F. von; Hottinger, P.; Truong, T.B. [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1999-08-01

    The low temperature catalytic combustion of natural gas - air mixtures would allow the development of no-NO{sub x} burners for heating and power applications. Using commercially available catalysts, the room temperature ignition of methane-propane-air mixtures has been shown in laboratory reactors with combustion efficiencies over 95% and maximum temperatures less than 700{sup o}C. After a 500 hour stability test, severe deactivation of both methane and propane oxidation functions was observed. In cooperation with industrial partners, scaleup to 3 kW is being investigated together with startup dynamics and catalyst stability. (author) 3 figs., 3 refs.

  6. High-resolution multi-proxy reconstruction of Lake Ighiel (Western Carpathians, Romania): processes and controlling factors of lacustrine dynamics during the mid and late Holocene

    Science.gov (United States)

    Haliuc, Aritina; Veres, Daniel; Hubay, Katalin; Begy, Robert; Brauer, Achim; Hutchinson, Simon; Braun, Mihaly

    2016-04-01

    Concerns about current and prospective environmental change have increased the interest in past climate variability and its impact on the bio-hydro-atmosphere and human society. Acting as high-resolution terrestrial archives, lacustrine sediments are the result of the complex interaction between internal and external forcing and an important tool in efforts to resolve questions related to the palaeoclimatic and palaeoenvironmental conditions of the recent past. Here we discuss a new, high-resolution sedimentary record from the Romanian Carpathians (central-eastern Europe). Lake Ighiel (46° 10'50"N, 23° 22'00"E) is a small lake located in a mid-altitude mountain belt (Trascau Mountains) at an altitude of 924 m ( lake maximum depth 9 m; catchment area 487 ha). We employ detailed 210Pb and 14C dating coupled with high-resolution X-ray fluorescence scanning (μ-XRF) measurements, long-core sedimentary logging, environmental magnetic proxies (susceptibility, natural and induced remanences) in an attempt to trace the 6000 years evolution of lake-catchment system. More specifically, we discuss: i) the temporal evolution of the main sedimentation phases of the lake based on sedimentological, geochemical and magnetic proxies; ii) the amplitude and interplay of processes (natural and/or anthropogenic) controlling the depositional environment through time; iii) assess the contribution of each controlling factors and reconstruct the evolution of lacustrine system and palaeoclimate forcing using multivariate statistics. The sedimentary record can be divided into six phases based on alternating high and low detrital fluxes, oscillating lacustrine productivity and redox conditions. A series of detrital events (5200; 4800; 5400; 5250; 4500; 4050; 3800; 3500; 3250; 3050; 2650; 2350; 2250; 1400; 1100; 500; 100 cal yr BP) were identified by microfacies analyses and X-ray fluorescence scanning (μ-XRF) analysis. These events are reflected in most of the parameters and appear

  7. Dimerization interface of 3-hydroxyacyl-CoA dehydrogenase tunes the formation of its catalytic intermediate.

    Directory of Open Access Journals (Sweden)

    Yingzhi Xu

    Full Text Available 3-Hydroxyacyl-CoA dehydrogenase (HAD, EC 1.1.1.35 is a homodimeric enzyme localized in the mitochondrial matrix, which catalyzes the third step in fatty acid β-oxidation. The crystal structures of human HAD and subsequent complexes with cofactor/substrate enabled better understanding of HAD catalytic mechanism. However, numerous human diseases were found related to mutations at HAD dimerization interface that is away from the catalytic pocket. The role of HAD dimerization in its catalytic activity needs to be elucidated. Here, we solved the crystal structure of Caenorhabditis elegans HAD (cHAD that is highly conserved to human HAD. Even though the cHAD mutants (R204A, Y209A and R204A/Y209A with attenuated interactions on the dimerization interface still maintain a dimerization form, their enzymatic activities significantly decrease compared to that of the wild type. Such reduced activities are in consistency with the reduced ratios of the catalytic intermediate formation. Further molecular dynamics simulations results reveal that the alteration of the dimerization interface will increase the fluctuation of a distal region (a.a. 60-80 that plays an important role in the substrate binding. The increased fluctuation decreases the stability of the catalytic intermediate formation, and therefore the enzymatic activity is attenuated. Our study reveals the molecular mechanism about the essential role of the HAD dimerization interface in its catalytic activity via allosteric effects.

  8. Asymmetric synthesis of biaryl atropisomers by dynamic resolution on condensation of biaryl aldehydes with (?)-ephedrine or a proline-derived diamine

    OpenAIRE

    Bracegirdle, Ann; Clayden, Jonathan; Lai, Lai Wah

    2008-01-01

    Summary Atropisomeric biaryl aldehydes undergo diastereoselective condensation with (?)-ephedrine and with a proline-derived diamine, with selectivity highly dependent on solvent, temperature and reaction conditions. Levels of thermodynamic control up to 5:1 may be obtained by heating the diamine with the aldehyde in a sealed tube. Alternatively, crystallisation-induced dynamic transformation allows isolation of a single diastereoisomer in up to 85% yield. Hydrolysis and reduction of the majo...

  9. Characterization of Local Carrier Dynamics in AlN and AlGaN Films using High Spatial- and Time-resolution Cathodoluminescence Spectroscopy

    Science.gov (United States)

    2012-10-12

    lifetimes with structural irregularities in the near future. Introduction: Aluminium nitride (AlN) and high AlN mole fraction AlxGa1-xN alloys have...cathodoluminescence studies on freestanding GaN substrates grown by hydride vapor phase epitaxy", Pacific Rim Meeting on Electrochemical and Solid-State Science...dynamics in freestanding GaN substrates grown by hydride vapor phase epitaxy studied using the spatio-time-resolved cathodoluminescence technique

  10. Angstrom analysis with dynamic in-situ aberration corrected electron microscopy

    Science.gov (United States)

    Gai, P. L.; Boyes, E. D.

    2010-07-01

    Following the pioneering development of atomic resolution in-situ environmental TEM (ETEM) for direct probing of gas-solid reactions, recent developments are presented of dynamic real time in-situ studies at the Angstrom level in an aberration corrected electron microscope. The in-situ data from Pt-Pd nanoparticles on carbon with the corresponding FFT/optical diffractogram (OD) illustrate an achieved resolution of biofuel catalysts under controlled calcinations conditions and quantified with catalytic reactivity and physico-chemical studies show the benefits in-situ aberration correction in unveiling the evolution of surface active sites necessary for the development efficient heterogeneous catalysts. The new results open up opportunities for dynamic studies of materials in an aberration corrected environment and direct future development activities.

  11. Catalytic CO Oxidation over Au Nanoparticles Loaded Nanoporous Nickel Phosphate Composite

    Directory of Open Access Journals (Sweden)

    Xiaonan Leng

    2015-01-01

    Full Text Available Au/nickel phosphate-5 (Au/VSB-5 composite with the noble metal loading amount of 1.43 wt.% is prepared by using microporous VSB-5 nanocrystals as the support. Carbon monoxide (CO oxidation reaction is carried out over the sample with several catalytic cycles. Complete conversion of CO is achieved at 238°C over the catalyst at the first catalytic cycle. The catalytic activity improved greatly at the second cycle with the complete conversion fulfilled at 198°C and preserved for the other cycles. A series of experiments such as X-ray diffraction (XRD, high resolution transmission electron microscopy (HRTEM, ultraviolet-visible (UV-vis spectroscopy, and X-ray photoelectron spectroscopy (XPS are carried out to characterize the catalysts before and after the reaction to study the factors influencing this promotion at the second cycle.

  12. Nanosecond time-resolved investigations using the in situ of dynamic transmission electron microscope (DTEM)

    International Nuclear Information System (INIS)

    LaGrange, Thomas; Campbell, Geoffrey H.; Reed, B.W.; Taheri, Mitra; Pesavento, J. Bradley; Kim, Judy S.; Browning, Nigel D.

    2008-01-01

    Most biological processes, chemical reactions and materials dynamics occur at rates much faster than can be captured with standard video rate acquisition methods in transmission electron microscopes (TEM). Thus, there is a need to increase the temporal resolution in order to capture and understand salient features of these rapid materials processes. This paper details the development of a high-time resolution dynamic transmission electron microscope (DTEM) that captures dynamics in materials with nanosecond time resolution. The current DTEM performance, having a spatial resolution <10 nm for single-shot imaging using 15 ns electron pulses, will be discussed in the context of experimental investigations in solid state reactions of NiAl reactive multilayer films, the study of martensitic transformations in nanocrystalline Ti and the catalytic growth of Si nanowires. In addition, this paper will address the technical issues involved with high current, electron pulse operation and the near-term improvements to the electron optics, which will greatly improve the signal and spatial resolutions, and to the laser system, which will allow tailored specimen and photocathode drive conditions

  13. Gap Resolution

    Energy Technology Data Exchange (ETDEWEB)

    2017-04-25

    Gap Resolution is a software package that was developed to improve Newbler genome assemblies by automating the closure of sequence gaps caused by repetitive regions in the DNA. This is done by performing the follow steps:1) Identify and distribute the data for each gap in sub-projects. 2) Assemble the data associated with each sub-project using a secondary assembler, such as Newbler or PGA. 3) Determine if any gaps are closed after reassembly, and either design fakes (consensus of closed gap) for those that closed or lab experiments for those that require additional data. The software requires as input a genome assembly produce by the Newbler assembler provided by Roche and 454 data containing paired-end reads.

  14. Catalytic Wittig and aza-Wittig reactions

    Directory of Open Access Journals (Sweden)

    Zhiqi Lao

    2016-11-01

    Full Text Available This review surveys the literature regarding the development of catalytic versions of the Wittig and aza-Wittig reactions. The first section summarizes how arsenic and tellurium-based catalytic Wittig-type reaction systems were developed first due to the relatively easy reduction of the oxides involved. This is followed by a presentation of the current state of the art regarding phosphine-catalyzed Wittig reactions. The second section covers the field of related catalytic aza-Wittig reactions that are catalyzed by both phosphine oxides and phosphines.

  15. Catalytic Wittig and aza-Wittig reactions.

    Science.gov (United States)

    Lao, Zhiqi; Toy, Patrick H

    2016-01-01

    This review surveys the literature regarding the development of catalytic versions of the Wittig and aza-Wittig reactions. The first section summarizes how arsenic and tellurium-based catalytic Wittig-type reaction systems were developed first due to the relatively easy reduction of the oxides involved. This is followed by a presentation of the current state of the art regarding phosphine-catalyzed Wittig reactions. The second section covers the field of related catalytic aza-Wittig reactions that are catalyzed by both phosphine oxides and phosphines.

  16. New insight into the dynamic properties and the active site architecture of H-Ras p21 revealed by X-ray crystallography at very high resolution

    Directory of Open Access Journals (Sweden)

    Klink Björn U

    2010-10-01

    Full Text Available Abstract Background In kinetic crystallography, the usually static method of X-ray diffraction is expanded to allow time-resolved analysis of conformational rearrangements in protein structures. To achieve this, reactions have to be triggered within the protein crystals of interest, and optical spectroscopy can be used to monitor the reaction state. For this approach, a modified form of H-Ras p21 was designed which allows reaction initiation and fluorescence readout of the initiated GTPase reaction within the crystalline state. Rearrangements within the crystallized protein due to the progressing reaction and associated heterogeneity in the protein conformations have to be considered in the subsequent refinement processes. Results X-ray diffraction experiments on H-Ras p21 in different states along the reaction pathway provide detailed information about the kinetics and mechanism of the GTPase reaction. In addition, a very high data quality of up to 1.0 Å resolution allowed distinguishing two discrete subconformations of H-Ras p21, expanding the knowledge about the intrinsic flexibility of Ras-like proteins, which is important for their function. In a complex of H-Ras•GppNHp (guanosine-5'-(β,γ-imido-triphosphate, a second Mg2+ ion was found to be coordinated to the γ-phosphate group of GppNHp, which positions the hydrolytically active water molecule very close to the attacked γ-phosphorous atom. Conclusion For the structural analysis of very high-resolution data we have used a new 'two-chain-isotropic-refinement' strategy. This refinement provides an alternative and easy to interpret strategy to reflect the conformational variability within crystal structures of biological macromolecules. The presented fluorescent form of H-Ras p21 will be advantageous for fluorescence studies on H-Ras p21 in which the use of fluorescent nucleotides is not feasible.

  17. Asymmetric synthesis of biaryl atropisomers by dynamic resolution on condensation of biaryl aldehydes with (−-ephedrine or a proline-derived diamine

    Directory of Open Access Journals (Sweden)

    2008-12-01

    Full Text Available Atropisomeric biaryl aldehydes undergo diastereoselective condensation with (−-ephedrine and with a proline-derived diamine, with selectivity highly dependent on solvent, temperature and reaction conditions. Levels of thermodynamic control up to 5:1 may be obtained by heating the diamine with the aldehyde in a sealed tube. Alternatively, crystallisation-induced dynamic transformation allows isolation of a single diastereoisomer in up to 85% yield. Hydrolysis and reduction of the major diastereoisomeric product of the reaction yields atropisomeric biaryls in >99:1 enantiomeric ratios.

  18. Dynamic gauge adjustment of high-resolution X-band radar data for convective rain storms: Model-based evaluation against measured combined sewer overflow

    DEFF Research Database (Denmark)

    Borup, Morten; Grum, Morten; Linde, Jens Jørgen

    2016-01-01

    overflows from urban drainage systems, and we furthermore investigate the importance of the aggregation period of the adjustment scheme. This is done by continuously adjusting X-band radar data based on the previous 5–30 min of rain data recorded by multiple rain gauges and propagating the rainfall......, well defined, 64 ha urban catchment, for nine overflow generating rain events. The dynamically adjusted radar data perform best when the aggregation period is as small as 10–20 min, in which case it performs much better than static adjusted radar data and data from rain gauges situated 2–3 km away....

  19. X-ray, neutron and NMR studies of the catalytic mechanism of aspartic proteinases.

    Science.gov (United States)

    Coates, Leighton; Erskine, Peter T; Mall, Sanjay; Gill, Raj; Wood, Steve P; Myles, Dean A A; Cooper, Jonathan B

    2006-09-01

    Current proposals for the catalytic mechanism of aspartic proteinases are largely based on X-ray structures of bound oligopeptide inhibitors possessing non-hydrolysable analogues of the scissile peptide bond. Until recent years, the positions of protons on the catalytic aspartates and the ligand in these complexes had not been determined with certainty due to the inadequate resolution of these analyses. There has been much interest in locating the catalytic protons at the active site of aspartic proteinases since this has major implications for detailed understanding of the mechanism of action and the design of improved transition state mimics for therapeutic applications. In this review we discuss the results of studies which have shed light on the locations of protons at the catalytic centre. The first direct determination of the proton positions stemmed from neutron diffraction data collected from crystals of the fungal aspartic proteinase endothiapepsin bound to a transition state analogue (H261). The neutron structure of the complex at a resolution of 2.1 A provided evidence that Asp 215 is protonated and that Asp 32 is the negatively charged residue in the transition state complex. Atomic resolution X-ray studies of inhibitor complexes have corroborated this finding. A similar study of the native enzyme established that it, unexpectedly, has a dipeptide bound at the catalytic site which is consistent with classical reports of inhibition by short peptides and the ability of pepsins to catalyse transpeptidation reactions. Studies by NMR have confirmed the findings of low-barrier and single-well hydrogen bonds in the complexes with transition state analogues.

  20. Studies Relevent to Catalytic Activation Co & other small Molecules

    Energy Technology Data Exchange (ETDEWEB)

    Ford, Peter C

    2005-02-22

    Detailed annual and triannual reports describing the progress accomplished during the tenure of this grant were filed with the Program Manager for Catalysis at the Office of Basic Energy Sciences. To avoid unnecessary duplication, the present report will provide a brief overview of the research areas that were sponsored by this grant and list the resulting publications and theses based on this DOE supported research. The scientific personnel participating in (and trained by) this grant's research are also listed. Research carried out under this DOE grant was largely concerned with the mechanisms of the homogeneous catalytic and photocatalytic activation of small molecules such as carbon monoxide, dihydrogen and various hydrocarbons. Much of the more recent effort has focused on the dynamics and mechanisms of reactions relevant to substrate carbonylations by homogeneous organometallic catalysts. A wide range of modern investigative techniques were employed, including quantitative fast reaction methodologies such as time-resolved optical (TRO) and time-resolved infrared (TRIR) spectroscopy and stopped flow kinetics. Although somewhat diverse, this research falls within the scope of the long-term objective of applying quantitative techniques to elucidate the dynamics and understand the principles of mechanisms relevant to the selective and efficient catalytic conversions of fundamental feedstocks to higher value materials.

  1. Lake topography and wind waves determining seasonal-spatial dynamics of total suspended matter in turbid Lake Taihu, China: assessment using long-term high-resolution MERIS data.

    Science.gov (United States)

    Zhang, Yunlin; Shi, Kun; Liu, Xiaohan; Zhou, Yongqiang; Qin, Boqiang

    2014-01-01

    Multiple comprehensive in situ bio-optical investigations were conducted from 2005 to 2010 and covered a large variability of total suspended matter (TSM) in Lake Taihu to calibrate and validate a TSM concentration estimation model based on Medium Resolution Imaging Spectrometer (MERIS) data. The estimation model of the TSM concentration in Lake Taihu was developed using top-of-atmosphere (TOA) radiance of MERIS image data at band 9 in combination with a regional empirical atmospheric correction model, which was strongly correlated with the in situ TSM concentration (r(2) = 0.720, pwind speed and TSM concentration (r(2)= 0.685, pwind speed in the TSM variations in Lake Taihu. In addition, a low TSM concentration was linked to the appearance of submerged aquatic vegetation (SAV). Therefore, TSM dynamics were controlled by the lake topography, wind-driven sediment resuspension and SAV distribution.

  2. Ultrafast supercontinuum fiber-laser based pump-probe scanning magneto-optical Kerr effect microscope for the investigation of electron spin dynamics in semiconductors at cryogenic temperatures with picosecond time and micrometer spatial resolution.

    Science.gov (United States)

    Henn, T; Kiessling, T; Ossau, W; Molenkamp, L W; Biermann, K; Santos, P V

    2013-12-01

    We describe a two-color pump-probe scanning magneto-optical Kerr effect microscope which we have developed to investigate electron spin phenomena in semiconductors at cryogenic temperatures with picosecond time and micrometer spatial resolution. The key innovation of our microscope is the usage of an ultrafast "white light" supercontinuum fiber-laser source which provides access to the whole visible and near-infrared spectral range. Our Kerr microscope allows for the independent selection of the excitation and detection energy while avoiding the necessity to synchronize the pulse trains of two separate picosecond laser systems. The ability to independently tune the pump and probe wavelength enables the investigation of the influence of excitation energy on the optically induced electron spin dynamics in semiconductors. We demonstrate picosecond real-space imaging of the diffusive expansion of optically excited electron spin packets in a (110) GaAs quantum well sample to illustrate the capabilities of the instrument.

  3. Crystal Structure of the Catalytic Domain of a Serine Threonine Protein Phosphatase

    Science.gov (United States)

    Swinglel, Mark; Honkanel, Richard; Ciszak, Ewa

    2003-01-01

    Reversible phosphorylation of serine and threonine residues is a well-recognized mechanism in eukaryotic cells for the regulation of cell-cycle progression, cell growth and metabolism. Human serine/threonine phosphatases can be placed into two major families, PPP and PPM. To date the structure on one PPP family member (PPl) has been determined. Here we present the structure of a 323-residue catalytic domain of a second phosphatase belonging to the PPP family of enzyme. catalytic domain of the enzyme has been determined to 1.60Angstrom resolution and refined to R=17.5 and Rfree = 20.8%. The catalytic domain possesses a unique fold consisting of a largely monolithic structure, divisible into closely-associated helical and sheet regions. The catalytic site contains two manganese ions that are involved in substrate binding and catalysis. The enzyme crystallizes as a dimer that completely buries catalytic surfaces of both monomers, Also, the structure shows evidence of some flexibility around the active site cleft that may be related to substrate specificity of this enzyme.

  4. MOBILE COMPLEX FOR CATALYTIC THERMAL WASTE TREATMENT

    Directory of Open Access Journals (Sweden)

    Vedi V.E.

    2012-12-01

    Full Text Available The design and purpose of the basic units of the mobile waste processing complex “MPK” are described. Experimental data of catalytic purification of exhaust gases are presented. Experimental data on catalytic clearing of final gases of a designed mobile incinerator plant are shown. It is defined, that concentrating of parasitic bridging in waste gases of the complex are considerably smaller, rather than allowed by normative documents.

  5. Holocene Amazon rainforest-savanna dynamics and climatic implications: high-resolution pollen record from Laguna Loma Linda in eastern Colombia

    Science.gov (United States)

    Behling, Hermann; Hooghiemstra, Henry

    2000-10-01

    We present a high-resolution pollen record of a 695-cm-long sediment core from Laguna Loma Linda, located at an altitude of 310 m in the transitional zone between the savannas of the Llanos Orientales and the Amazonian rainforest, about 100 km from the Eastern Cordillera. Based on eight AMS 14C ages, the record represents the last 8700 14C yr BP. During the period from 8700 to 6000 14C yr BP the vegetation was dominated by grass savanna with only a few woody taxa, such as Curatella and Byrsonima, present in low abundance. Gallery forest along the drainage system apparently was poorly developed. Compared with today, precipitation must have been significantly lower and seasonality stronger. During the period from 6000 to 3600 14C yr BP, rainforest taxa increased markedly, reflecting an increase in precipitation. Rainforest and gallery forest taxa such as Moraceae/Urticaceae, Melastomataceae, Alchornea, Cecropia and Acalypha, were abundant, whereas Poaceae were reduced in frequency. From 3600 to 2300 14C yr BP rainforest taxa continued to increase; Moraceae/Urticaceae became very frequent, and Myrtaceae and Myrsine became common. Savanna vegetation decreased continuously. We infer that precipitation was still increasing, and that the length of the annual dry period possibly shortened. From 2300 14C yr BP onwards, grass savanna (mainly represented by Poaceae) expanded and Mauritia palms became frequent. This reflects increased human impact on the vegetation.

  6. Tracking Land Use/Land Cover Dynamics in Cloud Prone Areas Using Moderate Resolution Satellite Data: A Case Study in Central Africa

    Directory of Open Access Journals (Sweden)

    Bikash Basnet

    2015-05-01

    Full Text Available Tracking land surface dynamics over cloud prone areas with complex mountainous terrain is an important challenge facing the Earth Science community. One such region is the Lake Kivu region in Central Africa. We developed a processing chain to systematically monitor the spatio-temporal land use/land cover dynamics of this region over the years 1988, 2001, and 2011 using Landsat data, complemented by ancillary data. Topographic compensation was performed on Landsat reflectances to avoid the strong illumination angle impacts and image compositing was used to compensate for frequent cloud cover and thus incomplete annual data availability in the archive. A systematic supervised classification was applied to the composite Landsat imagery to obtain land cover thematic maps with overall accuracies of 90% and higher. Subsequent change analysis between these years found extensive conversions of the natural environment as a result of human related activities. The gross forest cover loss for 1988–2001 and 2001–2011 period was 216.4 and 130.5 thousand hectares, respectively, signifying significant deforestation in the period of civil war and a relatively stable and lower deforestation rate later, possibly due to conservation and reforestation efforts in the region. The other dominant land cover changes in the region were aggressive subsistence farming and urban expansion displacing natural vegetation and arable lands. Despite limited data availability, this study fills the gap of much needed detailed and updated land cover change information for this biologically important region of Central Africa. These multi-temporal datasets will be a valuable baseline for land use managers in the region interested in developing ecologically sustainable land management strategies and measuring the impacts of biodiversity conservation efforts.

  7. Sediment Dynamics and the Burial and Exhumation of Bedrock Reefs as Elucidated by High-resolution Repetitive Sonar Surveys: Northern Monterey Bay, CA

    Science.gov (United States)

    Storlazzi, C. D.; Fregoso, T. A.; Golden, N. E.; Finlayson, D. P.

    2011-12-01

    Two high-resolution bathymetric and acoustic backscatter sonar surveys were conducted along the energetic emergent inner shelf of northern Monterey Bay, CA, USA, in the fall of 2005 and the spring of 2006 to determine the impact of winter storm waves, beach erosion, and river floods on biologically-important bedrock reef habitats. The surveys extended from water depths of 4 m to 22 m and covered an area of 3.14 km2, of which 45.8% was bedrock, gravel, and coarse-grained sand and 54.2% was fine-grained sand. Our analysis of the bathymetric and acoustic backscatter data demonstrates that during the 6 months between surveys, 11.4% of the study area was buried by fine-grained sand while erosion exposed of bedrock or coarse-grained sand over 26.5% of the study area. The probability of burial decreased with increasing water depth and rugosity; the probability of exhumation increased with increasing seabed slope and rugosity. Much of the detected change was at the boundary between bedrock and unconsolidated sediment due to burial or exhumation of bedrock. In a number of cases, however, the change in seabed character was apparently due to fluctuations in sediment grain size, where scour exposed what appeared to be an underlying coarser-grained lag or fine-grained sand buried coarser-grained sand. These findings suggest that, in some places, (a) single acoustic surveys typically employed for geologic characterization and/or habitat mapping may not adequately characterize the geomorphology and sedimentologic nature of rocky, energetic inner shelves, and (b) burial and exhumation likely play a role in the life history of the numerous organisms that inhabit these reefs and thus information on the frequency and magnitude of such processes may better constrain our understanding of physical controls on benthic species' distribution patterns.

  8. Actively heated high-resolution fiber-optic-distributed temperature sensing to quantify streambed flow dynamics in zones of strong groundwater upwelling

    Science.gov (United States)

    Briggs, Martin A.; Buckley, Sean F.; Bagtzoglou, Amvrossios C.; Werkema, Dale D.; Lane, John W.

    2016-01-01

    Zones of strong groundwater upwelling to streams enhance thermal stability and moderate thermal extremes, which is particularly important to aquatic ecosystems in a warming climate. Passive thermal tracer methods used to quantify vertical upwelling rates rely on downward conduction of surface temperature signals. However, moderate to high groundwater flux rates (>−1.5 m d−1) restrict downward propagation of diurnal temperature signals, and therefore the applicability of several passive thermal methods. Active streambed heating from within high-resolution fiber-optic temperature sensors (A-HRTS) has the potential to define multidimensional fluid-flux patterns below the extinction depth of surface thermal signals, allowing better quantification and separation of local and regional groundwater discharge. To demonstrate this concept, nine A-HRTS were emplaced vertically into the streambed in a grid with ∼0.40 m lateral spacing at a stream with strong upward vertical flux in Mashpee, Massachusetts, USA. Long-term (8–9 h) heating events were performed to confirm the dominance of vertical flow to the 0.6 m depth, well below the extinction of ambient diurnal signals. To quantify vertical flux, short-term heating events (28 min) were performed at each A-HRTS, and heat-pulse decay over vertical profiles was numerically modeled in radial two dimension (2-D) using SUTRA. Modeled flux values are similar to those obtained with seepage meters, Darcy methods, and analytical modeling of shallow diurnal signals. We also observed repeatable differential heating patterns along the length of vertically oriented sensors that may indicate sediment layering and hyporheic exchange superimposed on regional groundwater discharge.

  9. Adsorbent catalytic nanoparticles and methods of using the same

    Energy Technology Data Exchange (ETDEWEB)

    Slowing, Igor Ivan; Kandel, Kapil

    2017-01-31

    The present invention provides an adsorbent catalytic nanoparticle including a mesoporous silica nanoparticle having at least one adsorbent functional group bound thereto. The adsorbent catalytic nanoparticle also includes at least one catalytic material. In various embodiments, the present invention provides methods of using and making the adsorbent catalytic nanoparticles. In some examples, the adsorbent catalytic nanoparticles can be used to selectively remove fatty acids from feedstocks for biodiesel, and to hydrotreat the separated fatty acids.

  10. Pair Interaction of Catalytical Sphere Dimers in Chemically Active Media

    Directory of Open Access Journals (Sweden)

    Jing-Min Shi

    2018-01-01

    Full Text Available We study the pair dynamics of two self-propelled sphere dimers in the chemically active medium in which a cubic autocatalytic chemical reaction takes place. Concentration gradient around the dimer, created by reactions occurring on the catalytic sphere surface and responsible for the self-propulsion, is greatly influenced by the chemical activities of the environment. Consequently, the pair dynamics of two dimers mediated by the concentration field are affected. In the particle-based mesoscopic simulation, we combine molecular dynamics (MD for potential interactions and reactive multiparticle collision dynamics (RMPC for solvent flow and bulk reactions. Our results indicate three different configurations between a pair of dimers after the collision, i.e., two possible scenarios of bound dimer pairs and one unbound dimer pair. A phase diagram is sketched as a function of the rate coefficients of the environment reactions. Since the pair interactions are the basic elements of larger scale systems, we believe the results may shed light on the understanding of the collective dynamics.

  11. Deterministic methods for the relativistic Vlasov-Maxwell equations and the Van Allen belts dynamics; Methodes deterministes de resolution des equations de Vlasov-Maxwell relativistes en vue du calcul de la dynamique des ceintures de Van Allen

    Energy Technology Data Exchange (ETDEWEB)

    Le Bourdiec, S

    2007-03-15

    Artificial satellites operate in an hostile radiation environment, the Van Allen radiation belts, which partly condition their reliability and their lifespan. In order to protect them, it is necessary to characterize the dynamics of the energetic electrons trapped in these radiation belts. This dynamics is essentially determined by the interactions between the energetic electrons and the existing electromagnetic waves. This work consisted in designing a numerical scheme to solve the equations modelling these interactions: the relativistic Vlasov-Maxwell system of equations. Our choice was directed towards methods of direct integration. We propose three new spectral methods for the momentum discretization: a Galerkin method and two collocation methods. All of them are based on scaled Hermite functions. The scaling factor is chosen in order to obtain the proper velocity resolution. We present in this thesis the discretization of the one-dimensional Vlasov-Poisson system and the numerical results obtained. Then we study the possible extensions of the methods to the complete relativistic problem. In order to reduce the computing time, parallelization and optimization of the algorithms were carried out. Finally, we present 1Dx-3Dv (mono-dimensional for x and three-dimensional for velocity) computations of Weibel and whistler instabilities with one or two electrons species. (author)

  12. Biologically relevant conformational features of linear and cyclic proteolipid protein (PLP) peptide analogues obtained by high-resolution nuclear magnetic resonance and molecular dynamics

    Science.gov (United States)

    Kordopati, Golfo G.; Tzoupis, Haralambos; Troganis, Anastassios N.; Tsivgoulis, Gerasimos M.; Golic Grdadolnik, Simona; Simal, Carmen; Tselios, Theodore V.

    2017-09-01

    Proteolipid protein (PLP) is one of the main proteins of myelin sheath that are destroyed during the progress of multiple sclerosis (MS). The immunodominant PLP139-151 epitope is known to induce experimental autoimmune encephalomyelitis (EAE, animal model of MS), wherein residues 144 and 147 are recognized by T cell receptor (TCR) during the formation of trimolecular complex with peptide-antigen and major histocompability complex. The conformational behavior of linear and cyclic peptide analogues of PLP, namely PLP139-151 and cyclic (139-151) (L144, R147) PLP139-151, have been studied in solution by means of nuclear magnetic resonance (NMR) methods in combination with unrestrained molecular dynamics simulations. The results indicate that the side chains of mutated amino acids in the cyclic analogue have different spatial orientation compared with the corresponding side chains of the linear analogue, which can lead to reduced affinity to TCR. NMR experiments combined with theoretical calculations pave the way for the design and synthesis of potent restricted peptides of immunodominant PLP139-151 epitope as well as non peptide mimetics that rises as an ultimate goal.

  13. Dynamics of soil gas radon concentration in a highly permeable soil based on a long-term high temporal resolution observation series.

    Science.gov (United States)

    Szabó, Katalin Zsuzsanna; Jordan, Gyozo; Horváth, Ákos; Szabó, Csaba

    2013-10-01

    This paper studies the temporal variation of soil gas radon activity concentration in a highly permeable (k = 2.0E-11 m(2)) sandy-gravelly soil in order to understand if temporal variation of soil gas radon activity concentration can affect geogenic radon potential determination. Geogenic radon potential provides information about the potential risk from radon. Its calculation takes into account the equilibrium, saturated at infinite depth, soil gas radon activity concentration (c∞). This concentration may vary at annual time scale due to the environmental conditions. A long-term (yearly) and high temporal resolution (15 min) observation, applied in this study, reveal various temporal features such as long-term trend, seasonality, daily periodicity and sudden events in soil gas radon time series. Results show seasonal and daily periodical variation of the measured soil gas radon activity concentration (csoilRn) in a highly permeable sandy-gravelly soil with definite seasons without obvious long transitional periods. The winter (from October 2010 to April 2011) is characterized by 2.5 times higher average soil gas radon activity concentration (median is 7.0 kBq m(-3)) than the summer (August, September 2010 and May, June, July 2011) (median is 2.8 kBq m(-3)). Daily periodicity, which is much less than the seasonal one, controls the soil gas radon activity concentration mainly in the summer season. Average (AM) value of csoilRn is higher at night than in the daytime with about 18% and 3.8% in summer and in winter, respectively. As a conclusion, in case of single csoilRn measurement on a highly permeable (k ≥ 2.0E-11 m(2)) soil, similar to our test site, csoilRn should be corrected according to the seasons for calculating the equilibrium activity concentration c∞ value. Copyright © 2013 Elsevier Ltd. All rights reserved.

  14. Contributions to the theory of catalytic titrations-III Neutralization catalytic titrations.

    Science.gov (United States)

    Gaál, F F; Abramović, B F

    1985-07-01

    Neutralization catalytic titrations of weak monoprotic adds and bases with both volumetric and coulometric addition of the titrant (strong base/acid) have been simulated by taking into account the equilibrium concentration of the catalyst during the titration. The influence of several factors on the shape of the simulated catalytic titration curve has been investigated and is discussed.

  15. Atomically Precise Metal Nanoclusters for Catalytic Application

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Rongchao [Carnegie Mellon Univ., Pittsburgh, PA (United States)

    2016-11-18

    The central goal of this project is to explore the catalytic application of atomically precise gold nanoclusters. By solving the total structures of ligand-protected nanoclusters, we aim to correlate the catalytic properties of metal nanoclusters with their atomic/electronic structures. Such correlation unravel some fundamental aspects of nanocatalysis, such as the nature of particle size effect, origin of catalytic selectivity, particle-support interactions, the identification of catalytically active centers, etc. The well-defined nanocluster catalysts mediate the knowledge gap between single crystal model catalysts and real-world conventional nanocatalysts. These nanoclusters also hold great promise in catalyzing certain types of reactions with extraordinarily high selectivity. These aims are in line with the overall goals of the catalytic science and technology of DOE and advance the BES mission “to support fundamental research to understand, predict, and ultimately control matter and energy at the level of electrons, atoms, and molecules”. Our group has successfully prepared different sized, robust gold nanoclusters protected by thiolates, such as Au25(SR)18, Au28(SR)20, Au38(SR)24, Au99(SR)42, Au144(SR)60, etc. Some of these nanoclusters have been crystallographically characterized through X-ray crystallography. These ultrasmall nanoclusters (< 2 nm diameter) exhibit discrete electronic structures due to quantum size effect, as opposed to quasicontinuous band structure of conventional metal nanoparticles or bulk metals. The available atomic structures (metal core plus surface ligands) of nanoclusters serve as the basis for structure-property correlations. We have investigated the unique catalytic properties of nanoclusters (i.e. not observed in conventional nanogold catalysts) and revealed the structure-selectivity relationships. Highlights of our

  16. Catalytic Combustor for Fuel-Flexible Turbine

    Energy Technology Data Exchange (ETDEWEB)

    W. R. Laster; E. Anoshkina

    2008-01-31

    Under the sponsorship of the U. S. Department of Energy's National Energy Technology Laboratory, Siemens Westinghouse has conducted a three-year program to develop an ultra low NOx, fuel flexible catalytic combustor for gas turbine application in IGCC. The program is defined in three phases: Phase 1 - Implementation Plan, Phase 2 - Validation Testing and Phase 3 - Field Testing. Both Phase 1 and Phase 2 of the program have been completed. In IGCC power plants, the gas turbine must be capable of operating on syngas as a primary fuel and an available back-up fuel such as natural gas. In this program the Rich Catalytic Lean (RCLTM) technology is being developed as an ultra low NOx combustor. In this concept, ultra low NOx is achieved by stabilizing a lean premix combustion process by using a catalytic reactor to oxidize a portion of the fuel, increasing the temperature of fuel/air mixture prior to the main combustion zone. In Phase 1, the feasibility of the catalytic concept for syngas application has been evaluated and the key technology issues identified. In Phase II the technology necessary for the application of the catalytic concept to IGCC fuels was developed through detailed design and subscale testing. Phase III (currently not funded) will consist of full-scale combustor basket testing on natural gas and syngas.

  17. Catalytic Combustor for Fuel-Flexible Turbine

    Energy Technology Data Exchange (ETDEWEB)

    Laster, W. R.; Anoshkina, E.

    2008-01-31

    Under the sponsorship of the U. S. Department of Energy’s National Energy Technology Laboratory, Siemens Westinghouse has conducted a three-year program to develop an ultra low NOx, fuel flexible catalytic combustor for gas turbine application in IGCC. The program is defined in three phases: Phase 1- Implementation Plan, Phase 2- Validation Testing and Phase 3 – Field Testing. Both Phase 1 and Phase 2 of the program have been completed. In IGCC power plants, the gas turbine must be capable of operating on syngas as a primary fuel and an available back-up fuel such as natural gas. In this program the Rich Catalytic Lean (RCLTM) technology is being developed as an ultra low NOx combustor. In this concept, ultra low NOx is achieved by stabilizing a lean premix combustion process by using a catalytic reactor to oxidize a portion of the fuel, increasing the temperature of fuel/air mixture prior to the main combustion zone. In Phase 1, the feasibility of the catalytic concept for syngas application has been evaluated and the key technology issues identified. In Phase II the technology necessary for the application of the catalytic concept to IGCC fuels was developed through detailed design and subscale testing. Phase III (currently not funded) will consist of full-scale combustor basket testing on natural gas and syngas.

  18. Electrostatic interactions in catalytic centers of F1-ATPase

    Science.gov (United States)

    Pogrebnaya, Alexandra F.; Romanovsky, Yury M.; Tikhonov, Alexander N.

    2003-10-01

    F1-ATPase is one of the most important enzymes of membrane bioenergetics. F1-ATPase is the constituent complex that provides the ATP formation from ADP and inorganic phosphate (Pi) at the expense of energy of electrochemical gradient of hydrogen ions generated across the energy transducing mitochondrial, chloroplast or bacterial membrane. F1-ATPase is a reversible molecular machine that can work as a proton pump due to energy released in the course of ATP hydrolysis (ATPase reaction). The unusual feature of this enzyme is that it operates as a rotary molecular motor. Recently, using the fluorescence microscopy method for the real time visualization of molecular mobility of individual molecules, it was demonstrated directly that the ATP hydrolysis by F1-ATPase is accompanied by unidirectional rotations of mobile subunits (rotor) of F1F0-ATP synthase. In this work, we calculated the contribution of electrostatic interactions between charged groups of a substrate (MgATP), products molecules (MgADP and Pi), and charged amino acid residuals of ATPase molecule to the energy changes associated with the substrate binding and their chemical transformations in the catalytic centers located at the interface of α and β subunits of the enzyme (oligomer complex α3β3γ of bovine mitochondria ATPase). A catalytic cycle of ATP hydrolysis considered in our work includes conformational changes of α and β subunits caused by unidirectional rotations of an eccentric γ subunit. The knowledge of energy characteristics and force field in catalytic center of an enzyme in different conformational states may be important for further simulation dynamic properties of ATP synthase complex.

  19. Electro Catalytic Oxidation (ECO) Operation

    Energy Technology Data Exchange (ETDEWEB)

    Morgan Jones

    2011-03-31

    The power industry in the United States is faced with meeting many new regulations to reduce a number of air pollutants including sulfur dioxide, nitrogen oxides, fine particulate matter, and mercury. With over 1,000 power plants in the US, this is a daunting task. In some cases, traditional pollution control technologies such as wet scrubbers and SCRs are not feasible. Powerspan's Electro-Catalytic Oxidation, or ECO{reg_sign} process combines four pollution control devices into a single integrated system that can be installed after a power plant's particulate control device. Besides achieving major reductions in emissions of sulfur dioxide (SO{sub 2}), nitrogen oxides (NOx), fine particulate matter (PM2.5) and mercury (Hg), ECO produces a highly marketable fertilizer, which can help offset the operating costs of the process system. Powerspan has been operating a 50-MW ECO commercial demonstration unit (CDU) at FirstEnergy Corp.'s R.E. Burger Plant near Shadyside, Ohio, since February 2004. In addition to the CDU, a test loop has been constructed beside the CDU to demonstrate higher NOx removal rates and test various scrubber packing types and wet ESP configurations. Furthermore, Powerspan has developed the ECO{reg_sign}{sub 2} technology, a regenerative process that uses a proprietary solvent to capture CO{sub 2} from flue gas. The CO{sub 2} capture takes place after the capture of NOx, SO{sub 2}, mercury, and fine particulate matter. Once the CO{sub 2} is captured, the proprietary solution is regenerated to release CO{sub 2} in a form that is ready for geological storage or beneficial use. Pilot scale testing of ECO{sub 2} began in early 2009 at FirstEnergy's Burger Plant. The ECO{sub 2} pilot unit is designed to process a 1-MW flue gas stream and produce 20 tons of CO{sub 2} per day, achieving a 90% CO{sub 2} capture rate. The ECO{sub 2} pilot program provided the opportunity to confirm process design and cost estimates, and prepare for large

  20. Catalytic Organic Transformations Mediated by Actinide Complexes

    Directory of Open Access Journals (Sweden)

    Isabell S. R. Karmel

    2015-10-01

    Full Text Available This review article presents the development of organoactinides and actinide coordination complexes as catalysts for homogeneous organic transformations. This chapter introduces the basic principles of actinide catalysis and deals with the historic development of actinide complexes in catalytic processes. The application of organoactinides in homogeneous catalysis is exemplified in the hydroelementation reactions, such as the hydroamination, hydrosilylation, hydroalkoxylation and hydrothiolation of alkynes. Additionally, the use of actinide coordination complexes for the catalytic polymerization of α-olefins and the ring opening polymerization of cyclic esters is presented. The last part of this review article highlights novel catalytic transformations mediated by actinide compounds and gives an outlook to the further potential of this field.

  1. Porous media for catalytic renewable energy conversion

    Science.gov (United States)

    Hotz, Nico

    2012-05-01

    A novel flow-based method is presented to place catalytic nanoparticles into a reactor by sol-gelation of a porous ceramic consisting of copper-based nanoparticles, silica sand, ceramic binder, and a gelation agent. This method allows for the placement of a liquid precursor containing the catalyst into the final reactor geometry without the need of impregnating or coating of a substrate with the catalytic material. The so generated foam-like porous ceramic shows properties highly appropriate for use as catalytic reactor material, e.g., reasonable pressure drop due to its porosity, high thermal and catalytic stability, and excellent catalytic behavior. The catalytic activity of micro-reactors containing this foam-like ceramic is tested in terms of their ability to convert alcoholic biofuel (e.g. methanol) to a hydrogen-rich gas mixture with low concentrations of carbon monoxide (up to 75% hydrogen content and less than 0.2% CO, for the case of methanol). This gas mixture is subsequently used in a low-temperature fuel cell, converting the hydrogen directly to electricity. A low concentration of CO is crucial to avoid poisoning of the fuel cell catalyst. Since conventional Polymer Electrolyte Membrane (PEM) fuel cells require CO concentrations far below 100 ppm and since most methods to reduce the mole fraction of CO (such as Preferential Oxidation or PROX) have CO conversions of up to 99%, the alcohol fuel reformer has to achieve initial CO mole fractions significantly below 1%. The catalyst and the porous ceramic reactor of the present study can successfully fulfill this requirement.

  2. A fast, noniterative approach for accelerated high-temporal resolution cine-CMR using dynamically interleaved streak removal in the power-spectral encoded domain with low-pass filtering (DISPEL) and modulo-prime spokes (MoPS).

    Science.gov (United States)

    Kawaji, Keigo; Patel, Mita B; Cantrell, Charles G; Tanaka, Akiko; Marino, Marco; Tamura, Satoshi; Wang, Hui; Wang, Yi; Carroll, Timothy J; Ota, Takeyoshi; Patel, Amit R

    2017-07-01

    To introduce a pair of accelerated non-Cartesian acquisition principles that when combined, exploit the periodicity of k-space acquisition, and thereby enable acquisition of high-temporal cine Cardiac Magnetic Resonance (CMR). The mathematical formulation of a noniterative, undersampled non-Cartesian cine acquisition and reconstruction is presented. First, a low-pass filtering step that exploits streaking artifact redundancy is provided (i.e., Dynamically Interleaved Streak removal in the Power-spectrum Encoded domain with Low-pass filtering [DISPEL]). Next, an effective radial acquisition for the DISPEL approach that exploits the property of prime numbers is described (i.e., Modulo-Prime Spoke [MoPS]). Both DISPEL and MoPS are examined using numerical simulation of a digital heart phantom to show that high-temporal cine-CMR is feasible without removing physiologic motion vs aperiodic interleaving using Golden Angles. The combined high-temporal cine approach is next examined in 11 healthy subjects for a time-volume curve assessment of left ventricular systolic and diastolic performance vs conventional Cartesian cine-CMR reference. The DISPEL method was first shown using simulation under different streak cycles to allow separation of undersampled radial streaking artifacts from physiologic motion with a sufficiently frequent streak-cycle interval. Radial interleaving with MoPS is next shown to allow interleaves with pseudo-Golden-Angle variants, and be more compatible with DISPEL against irrational and nonperiodic rotation angles, including the Golden-Angle-derived rotations. In the in vivo data, the proposed method showed no statistical difference in the systolic performance, while diastolic parameters sensitive to the cine's temporal resolution were statistically significant (P cine). We demonstrate a high-temporal resolution cine-CMR using DISPEL and MoPS, whose streaking artifact was separated from physiologic motion. © 2017 American Association of Physicists

  3. The use of Phoenics in the design of catalytic converters

    Energy Technology Data Exchange (ETDEWEB)

    Luoma, M. [Kemira Metalkat Oy, Oulu (Finland); Smith, A.G. [S and C Thermofluids Ltd, Bath (United Kingdom)

    1996-12-31

    Manufacturers of automotive catalytic converters are constrained to design a system which is mechanically reliable, puts low back pressure on the engine, has adequate conversion performance, is low cost and of minimum size. In recent years, computational fluid dynamics (CFD) has been widely examined as a means of predicting the performance of catalytic converters to aid with the design process. Kemira Metalkat and S and C Thermofluids have put together and developed a number of existing CFD techniques in order to create a tool which is integrated within the design process. PHOENICS is used in the heart of the system in order to produce predictions of transient (light-off) and steady state catalyst performance. Grid generation tools have been provided to allow simplified and rapid geometry definition with suitable integration (via FEMGEN) within other parts of the catalyst design process. Simplified input techniques have been provided along with associated translators to create specification of the model for PHOENICS. Post-processing software has been provided through FEMVIEW to allow visualisation of catalyst monolith variables and transient performance animation. The whole system is controlled via a menu. The system have been use to study the effects of the catalyst design parameters on the converter performance. The results obtained using the system have so far been more qualitative than quantitative. However, validation studies have been carried out to check pressure drop prediction. A new model for the pressure drop over a metallic monolith has been developed. (author)

  4. Toward a catalytic site in DNA

    DEFF Research Database (Denmark)

    Jakobsen, Ulla; Rohr, Katja; Vogel, Stefan

    2007-01-01

    A number of functionalized polyaza crown ether building blocks have been incorporated into DNA-conjugates as catalytic Cu(2+) binding sites. The effect of the DNA-conjugate catalyst on the stereochemical outcome of a Cu(2+)-catalyzed Diels-Alder reaction will be presented.......A number of functionalized polyaza crown ether building blocks have been incorporated into DNA-conjugates as catalytic Cu(2+) binding sites. The effect of the DNA-conjugate catalyst on the stereochemical outcome of a Cu(2+)-catalyzed Diels-Alder reaction will be presented....

  5. Thermal and catalytic pyrolysis of plastic waste

    Directory of Open Access Journals (Sweden)

    Débora Almeida

    2016-02-01

    Full Text Available Abstract The amount of plastic waste is growing every year and with that comes an environmental concern regarding this problem. Pyrolysis as a tertiary recycling process is presented as a solution. Pyrolysis can be thermal or catalytical and can be performed under different experimental conditions. These conditions affect the type and amount of product obtained. With the pyrolysis process, products can be obtained with high added value, such as fuel oils and feedstock for new products. Zeolites can be used as catalysts in catalytic pyrolysis and influence the final products obtained.

  6. Catalytic Wastewater Treatment Using Pillared Clays

    Science.gov (United States)

    Perathoner, Siglinda; Centi, Gabriele

    After introduction on the use of solid catalysts in wastewater treatment technologies, particularly advanced oxidation processes (AOPs), this review discussed the use of pillared clay (PILC) materials in three applications: (i) wet air catalytic oxidation (WACO), (ii) wet hydrogen peroxide catalytic oxidation (WHPCO) on Cu-PILC and Fe-PILC, and (iii) behavior of Ti-PILC and Fe-PILC in the photocatalytic or photo-Fenton conversion of pollutants. Literature data are critically analyzed to evidence the main direction to further investigate, in particularly with reference to the possible practical application of these technologies to treat industrial, municipal, or agro-food production wastewater.

  7. Catalytic gasification of oil-shales

    Energy Technology Data Exchange (ETDEWEB)

    Lapidus, A.; Avakyan, T. [I.M. Gubkin Russian State Univ. of Oil and Gas, Moscow (Russian Federation); Strizhakova, Yu. [Samara State Univ. (Russian Federation)

    2012-07-01

    Nowadays, the problem of complex usage of solid fossil fuels as raw materials for obtaining of motor fuels and chemical products is becoming increasingly important. A one of possible solutions of the problem is their gasification with further processing of gaseous and liquid products. In this work we have investigated the process of thermal and catalytic gasification of Baltic and Kashpir oil-shales. We have shown that, as compared with non-catalytic process, using of nickel catalyst in the reaction increases the yield of gas, as well as hydrogen content in it, and decreases the amount of liquid products. (orig.)

  8. Heterogeneous Catalytic Oligomerization of Ethylene

    Science.gov (United States)

    Jan, Oliver Dennis

    increased with temperature, with 17 wt.% observed at 190ºC. Higher reaction temperatures led to the formation of odd-numbered oligomers primarily due to acid-catalyzed cracking reactions. In the range of space velocities tested, a moderate WHSV of 2.0 hr-1 resulted in a local maximum of 10.6 wt.% of liquid hydrocarbon yield. A moderate nickel loading of 3.4 wt.% also resulted in the highest liquid yield out of the three loadings tested (10.6 wt.%). The variation in nickel loading revealed the importance of having a synergistic balance of nickel and acid sites on the catalyst to maximize ethylene conversion and maintain high liquid hydrocarbon yield. Lastly, we used supercritical ethylene as both a solvent and as a reactant for ethylene oligomerization over two silica-alumina type catalysts: Ni-Hbeta and Ni-Al-SBA-15. Specifically, the effect of pressure and temperature on the overall conversion and product selectivity were evaluated in the range from 0 to 65 bar and 30 to 120ºC. At subcritical conditions, the ethylene conversion reached a plateau of around 50%. By increasing the pressure past the critical point of ethylene, the conversion drastically increased to 71%. The increased conversion can be attributed to the solubility of certain oligomers, namely butene, in supercritical ethylene that promotes desorption from catalytic active site before further oligomerization. We also tested a mesoporous catalyst, Ni-Al-SBA-15 and observed conversion trends analogous to that of Ni-Hbeta. At supercritical conditions, ethylene oligomerization over Ni-Al-SBA-15 was more selective towards the butene product, with nearly 74 wt.% butenes observed. The catalyst activity increased with temperature from 30ºC to 120ºC. The experiment conducted at 30ºC showed very little activity and ethylene conversion, however it effectively heavy molecular weight species from the catalyst. This condition, albeit being not effective for ethylene oligomerization, could be implemented as an in

  9. CATALYTIC SPECTROPHOTOMETRIC DETERMINATION OF Mn(II ...

    African Journals Online (AJOL)

    Preferred Customer

    The aim of the present study was to develop a new precise and accurate catalytic spectrophotometric ... manganese sulfate monohydrate (Merck, Darmstadt, Germany) in water and diluted to 250 mL. The working .... and potassium hydrogen phthalate-HCl buffer solutions, the slope of calibration graph was unsatisfactory.

  10. Catalytic enantioselective conjugate addition with Grignard reagents

    NARCIS (Netherlands)

    Lopez, Fernando; Minnaard, Adriaan J.; Feringa, Ben L.

    In this Account, recent advances in catalytic asymmetric conjugate addition of Grignard reagents are discussed. Synthetic methodology to perform highly enantioselective Cu-catalyzed conjugate addition of Grignard reagents to cyclic enones with ee's up to 96% was reported in 2004 from our

  11. Catalytic models developed through social work

    DEFF Research Database (Denmark)

    Jensen, Mogens

    2015-01-01

    of adolescents placed in out-of-home care and is characterised using three situated cases as empirical data. Afterwards the concept of catalytic processes is briefly presented and then applied in an analysis of pedagogical treatment in the three cases. The result is a different conceptualisation of the social...

  12. Fluid catalytic cracking : Feedstocks and reaction mechanism

    NARCIS (Netherlands)

    Dupain, X.

    2006-01-01

    The Fluid Catalytic Cracking (FCC) process is one of the key units in a modern refinery. Traditionally, its design is primarily aimed for the production of gasoline from heavy oil fractions, but as co-products also diesel blends and valuable gasses (e.g. propene and butenes) are formed in

  13. Catalytic dehydrogenations of ethylbenzene to styrene

    NARCIS (Netherlands)

    Nederlof, C.

    2012-01-01

    This research work on the catalytic dehydrogenation of ethylbenzene (EB) to styrene (ST) had a primary goal of developing improved catalysts for dehydrogenation processes both in CO2 as well as with O2 that can compete with the conventional dehydrogenation process in steam. In order to achieve this

  14. Synthesis, spectroscopic characterization and catalytic oxidation ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 123; Issue 3. Synthesis, spectroscopic characterization and catalytic oxidation properties of ONO/ONS donor Schiff base ruthenium(III) complexes containing PPh3/AsPh3. Priyarega M Muthu Tamizh R Karvembu R Prabhakaran K Natarajan. Volume 123 Issue 3 May ...

  15. DEALUMINATION OF MORDENITE ZEOLITE AND ITS CATALYTIC ...

    African Journals Online (AJOL)

    The xylene mixtures result from the catalytic reforming of petroleum NAFTA and the isomers of xylenes are usually obtained from this mixture by separation. After separation of o-isomers and p-isomers, the remainder richer in m-xylene, needs to be subjected to isomerization [2]. Xylene isomerization has received growing ...

  16. Novel Metal Nanomaterials and Their Catalytic Applications

    Directory of Open Access Journals (Sweden)

    Jiaqing Wang

    2015-09-01

    Full Text Available In the rapidly developing areas of nanotechnology, nano-scale materials as heterogeneous catalysts in the synthesis of organic molecules have gotten more and more attention. In this review, we will summarize the synthesis of several new types of noble metal nanostructures (FePt@Cu nanowires, Pt@Fe2O3 nanowires and bimetallic Pt@Ir nanocomplexes; Pt-Au heterostructures, Au-Pt bimetallic nanocomplexes and Pt/Pd bimetallic nanodendrites; Au nanowires, CuO@Ag nanowires and a series of Pd nanocatalysts and their new catalytic applications in our group, to establish heterogeneous catalytic system in “green” environments. Further study shows that these materials have a higher catalytic activity and selectivity than previously reported nanocrystal catalysts in organic reactions, or show a superior electro-catalytic activity for the oxidation of methanol. The whole process might have a great impact to resolve the energy crisis and the environmental crisis that were caused by traditional chemical engineering. Furthermore, we hope that this article will provide a reference point for the noble metal nanomaterials’ development that leads to new opportunities in nanocatalysis.

  17. Catalytic site interactions in yeast OMP synthase

    DEFF Research Database (Denmark)

    Hansen, Michael Riis; Barr, Eric W.; Jensen, Kaj Frank

    2014-01-01

    45 (2006) 5330-5342]. This behavior was investigated in the yeast enzyme by mutations in the conserved catalytic loop and 5-phosphoribosyl-1-diphosphate (PRPP) binding motif. Although the reaction is mechanistically sequential, the wild-type (WT) enzyme shows parallel lines in double reciprocal...

  18. THEORETICAL STUDY OF CATALYTIC HYDROGENATION OF ...

    African Journals Online (AJOL)

    Preferred Customer

    Catalytic hydrotreating process is a technique of purification of the crude oil with the aim of the improvement of the quality and the stability of fuels and lubricants. This is performed by the destruction of heterocyclic compounds and by the saturation of unsaturated hydrocarbons under the effect of the hydrogen pressure in ...

  19. Catalytic Converters Maintain Air Quality in Mines

    Science.gov (United States)

    2014-01-01

    At Langley Research Center, engineers developed a tin-oxide based washcoat to prevent oxygen buildup in carbon dioxide lasers used to detect wind shears. Airflow Catalyst Systems Inc. of Rochester, New York, licensed the technology and then adapted the washcoat for use as a catalytic converter to treat the exhaust from diesel mining equipment.

  20. Electrochemical Promotion of Catalytic Reactions Using

    DEFF Research Database (Denmark)

    Petrushina, Irina; Bjerrum, Niels; Cleemann, Lars Nilausen

    2007-01-01

    This paper presents the results of a study on electrochemical promotion (EP) of catalytic reactions using Pt/C/polybenzimidazole(H3PO4)/Pt/C fuel cell performed by the Energy and Materials Science Group (Technical University of Denmark) during the last 6 years[1-4]. The development of our...

  1. High-Resolution and Non-destructive Evaluation of the Spatial Distribution of Nitrate and Its Dynamics in Spinach (Spinacia oleracea L. Leaves by Near-Infrared Hyperspectral Imaging

    Directory of Open Access Journals (Sweden)

    Hao-Yu Yang

    2017-11-01

    Full Text Available Nitrate is an important component of the nitrogen cycle and is therefore present in all plants. However, excessive nitrogen fertilization results in a high nitrate content in vegetables, which is unhealthy for humans. Understanding the spatial distribution of nitrate in leaves is beneficial for improving nitrogen assimilation efficiency and reducing its content in vegetables. In this study, near-infrared (NIR hyperspectral imaging was used for the non-destructive and effective evaluation of nitrate content in spinach (Spinacia oleracea L. leaves. Leaf samples with different nitrate contents were collected under various fertilization conditions, and reference data were obtained using reflectometer apparatus RQflex 10. Partial least squares regression analysis revealed that there was a high correlation between the reference data and NIR spectra (r2 = 0.74, root mean squared error of cross-validation = 710.16 mg/kg. Furthermore, the nitrate content in spinach leaves was successfully mapped at a high spatial resolution, clearly displaying its distribution in the petiole, vein, and blade. Finally, the mapping results demonstrated dynamic changes in the nitrate content in intact leaf samples under different storage conditions, showing the value of this non-destructive tool for future analyses of the nitrate content in vegetables.

  2. Sintering of Catalytic Nanoparticles: Particle Migration or Ostwald Ripening?

    DEFF Research Database (Denmark)

    Hansen, Thomas Willum; DeLaRiva, Andrew T.; Challa, Sivakumar R.

    2013-01-01

    deactivation, is an important mechanism for the loss of catalyst activity. This is especially true for high temperature catalytic processes, such as steam reforming, automotive exhaust treatment, or catalytic combustion. With dwindling supplies of precious metals and increasing demand, fundamental...

  3. Comprehensive Dynamic Contrast-Enhanced 3D Magnetic Resonance Imaging of the Breast With Fat/Water Separation and High Spatiotemporal Resolution Using Radial Sampling, Compressed Sensing, and Parallel Imaging.

    Science.gov (United States)

    Benkert, Thomas; Block, Kai Tobias; Heller, Samantha; Moccaldi, Melanie; Sodickson, Daniel K; Kim, Sungheon Gene; Moy, Linda

    2017-10-01

    The aim of this study was to assess the applicability of Dixon radial volumetric encoding (Dixon-RAVE) for comprehensive dynamic contrast-enhanced 3D magnetic resonance imaging (MRI) of the breast using a combination of radial sampling, model-based fat/water separation, compressed sensing, and parallel imaging. In this Health Insurance Portability and Accountability Act-compliant prospective study, 24 consecutive patients underwent bilateral breast MRI, including both conventional fat-suppressed and non-fat-suppressed precontrast T1-weighted volumetric interpolated breath-hold examination (VIBE). Afterward, 1 continuous Dixon-RAVE scan was performed with the proposed approach while the contrast agent was injected. This scan was immediately followed by the acquisition of 4 conventional fat-saturated VIBE scans. From the comprehensive Dixon-RAVE data set, different image contrasts were reconstructed that are comparable to the separate conventional VIBE scans.Two radiologists independently rated image quality, conspicuity of fibroglandular tissue from fat (FG), and degree of fat suppression (FS) on a 5-point Likert-type scale for the following 3 comparisons: precontrast fat-suppressed (pre-FS), precontrast non-fat-suppressed (pre-NFS), and dynamic fat-suppressed (dyn-FS) images. When scores were averaged over readers, Dixon-RAVE achieved significantly higher (P < 0.001) degree of fat suppression compared with VIBE, for both pre-FS (4.25 vs 3.67) and dyn-FS (4.10 vs 3.46) images. Although Dixon-RAVE had lower image quality score compared with VIBE for the pre-FS (3.56 vs 3.67, P = 0.490), the pre-NFS (3.54 vs 3.88, P = 0.009), and the dyn-FS images (3.06 vs 3.67, P < 0.001), acceptable or better diagnostic quality was achieved (score ≥ 3). The FG score for Dixon-RAVE in comparison to VIBE was significantly higher for the pre-FS image (4.23 vs 3.85, P = 0.044), lower for the pre-NFS image (3.98 vs 4.25, P = 0.054), and higher for the dynamic fat-suppressed image (3

  4. Active Component Migration and Catalytic Properties of Nitrogen Modified Composite Catalytic Materials

    Directory of Open Access Journals (Sweden)

    Miaomiao Li

    2018-03-01

    Full Text Available During the catalytic combustion reaction of methane, the migration of the active species on surface facilitates the catalytic reaction, and the element doping can improve the redox performance of the catalyst. Nitrogen-modified perovskite type composite catalysts were prepared by hydrothermal method and then characterized by X-ray diffractometer (XRD, scanning electron microscopy (SEM, Brunauer-Emmett-Teller (BET, temperature-programmed reductions (TPR, and X-ray photoelectron spectra (XPS. The results revealed that nitrogen sources (urea, biuret, melamine, carbohydrazide, and semicarbazide hydrochloride and nitrogen source addition changed the catalytic performance in physical and chemical properties, the migration of reactive species and the catalytic performance. When the addition amount of semicarbazide hydrochloride was three times that of LaCoO3, the composite catalysts had high Co3+/Co2+ (1.39 and Oads/Olat (15.18 and showed the best catalytic performance: the temperatures that are required for achieving methane conversion of 50% and 90% were 277 and 360 °C, which are more effective than noble metal oxides. Moreover, the in situ diffuse reflectance infrared fourier transform spectroscopy (DRIFTS were applied to elucidate the efficient for CH4 removal and also can further explain the surface reaction mechanism of the composite catalyst during the methane catalytic combustion.

  5. Structural determinants of APOBEC3B non-catalytic domain for molecular assembly and catalytic regulation

    Energy Technology Data Exchange (ETDEWEB)

    Xiao, Xiao; Yang, Hanjing; Arutiunian, Vagan; Fang, Yao; Besse, Guillaume; Morimoto, Cherie; Zirkle, Brett; Chen, Xiaojiang S. (USC)

    2017-05-30

    The catalytic activity of human cytidine deaminase APOBEC3B (A3B) has been correlated with kataegic mutational patterns within multiple cancer types. The molecular basis of how the N-terminal non-catalytic CD1 regulates the catalytic activity and consequently, biological function of A3B remains relatively unknown. Here, we report the crystal structure of a soluble human A3B-CD1 variant and delineate several structural elements of CD1 involved in molecular assembly, nucleic acid interactions and catalytic regulation of A3B. We show that (i) A3B expressed in human cells exists in hypoactive high-molecular-weight (HMW) complexes, which can be activated without apparent dissociation into low-molecular-weight (LMW) species after RNase A treatment. (ii) Multiple surface hydrophobic residues of CD1 mediate the HMW complex assembly and affect the catalytic activity, including one tryptophan residue W127 that likely acts through regulating nucleic acid binding. (iii) One of the highly positively charged surfaces on CD1 is involved in RNA-dependent attenuation of A3B catalysis. (iv) Surface hydrophobic residues of CD1 are involved in heterogeneous nuclear ribonucleoproteins (hnRNPs) binding to A3B. The structural and biochemical insights described here suggest that unique structural features on CD1 regulate the molecular assembly and catalytic activity of A3B through distinct mechanisms.

  6. Consecutive dynamic resolutions of phosphine oxides

    NARCIS (Netherlands)

    Kortmann, Felix A.; Chang, Mu-Chieh; Otten, Edwin; Couzijn, Erik P. A.; Lutz, Martin; Minnaard, Adriaan J.

    2013-01-01

    A crystallization-induced asymmetric transformation (CIAT) involving a radical-mediated racemization provides access to enantiopure secondary phosphine oxides. A consecutive CIAT is used to prepare enantio-and diastereo-pure tert-butyl(hydroxyalkyl)phenylphosphine oxides.

  7. Consecutive dynamic resolutions of phosphine oxides

    NARCIS (Netherlands)

    Kortmann, Felix A.; Chang, Mu Chieh; Otten, Edwin; Couzijn, Erik P A; Lutz, Martin|info:eu-repo/dai/nl/304828971; Minnaard, Adriaan J.

    2014-01-01

    A crystallization-induced asymmetric transformation (CIAT) involving a radical-mediated racemization provides access to enantiopure secondary phosphine oxides. A consecutive CIAT is used to prepare enantio- and diastereo-pure tert-butyl(hydroxyalkyl)phenylphosphine oxides. © 2014 The Royal Society

  8. Enzymatic dynamic kinetic resolution of epihalohydrins

    NARCIS (Netherlands)

    Lutje Spelberg, Jeffrey H.; Tang, Lixia; Kellogg, Richard M.; Janssen, Dick B.

    2004-01-01

    The haloalcohol dehalogenase from Agrobacterium radiobacter AD1 catalyses the reversible ring closure of vicinal haloalcohols to produce epoxides and halides. In the ring opening of epoxides, nonhalide nucleophiles such as N3- are accepted. The enantioselective irreversible ring opening of an

  9. Catalytic mechanism of LENR in quasicrystals based on localized anharmonic vibrations and phasons

    OpenAIRE

    Dubinko, Volodymyr; Laptev, Denis; Irwin, Klee

    2016-01-01

    Quasicrystals (QCs) are a novel form of matter, which are neither crystalline nor amorphous. Among many surprising properties of QCs is their high catalytic activity. We propose a mechanism explaining this peculiarity based on unusual dynamics of atoms at special sites in QCs, namely, localized anharmonic vibrations (LAVs) and phasons. In the former case, one deals with a large amplitude (~ fractions of an angstrom) time-periodic oscillations of a small group of atoms around their stable posi...

  10. Characterisation by nuclear magnetic resonance of the β catalytic subunit of the chloroplastic coupling factor

    International Nuclear Information System (INIS)

    Andre, Francois

    1986-09-01

    This academic work addressed the use of nuclear magnetic resonance (NMR) for the structural and dynamic study of the catalytic sub-unit of the extrinsic section of a membrane complex, the chloroplastic H+-ATPase. This work included the development of a protocol of preparation and quantitative purification of β subunits isolated from the CF1 for the elaboration of a concentrated sample for NMR, and then the study of the β subunit by using proton NMR

  11. Visualizing a Catalyst at Work during the Ignition of the Catalytic Partial Oxidation of Methane

    DEFF Research Database (Denmark)

    Kimmerle, Bertram; Grunwaldt, Jan-Dierk; Baiker, Alfons

    2009-01-01

    We present a spatiotemporal operando X-ray absorption study of a highly dynamic process, the ignition of the noble metal catalyzed partial oxidation of methane. Evolvement and propagation of the platinum component's structural changes are investigated with a high-speed X-ray camera, which in comb...... in combination with temperature profiling by IR-thermography and catalytic activity measurements by online mass spectrometry gives insight into the first stages of the ignition of the reaction toward hydrogen and carbon monoxide....

  12. Modelling and parameter estimation in reactive continuous mixtures: the catalytic cracking of alkanes - part II

    Directory of Open Access Journals (Sweden)

    F. C. PEIXOTO

    1999-09-01

    Full Text Available Fragmentation kinetics is employed to model a continuous reactive mixture of alkanes under catalytic cracking conditions. Standard moment analysis techniques are employed, and a dynamic system for the time evolution of moments of the mixture's dimensionless concentration distribution function (DCDF is found. The time behavior of the DCDF is recovered with successive estimations of scaled gamma distributions using the moments time data.

  13. Direct instrumental identification of catalytically active surface sites

    Science.gov (United States)

    Pfisterer, Jonas H. K.; Liang, Yunchang; Schneider, Oliver; Bandarenka, Aliaksandr S.

    2017-09-01

    The activity of heterogeneous catalysts—which are involved in some 80 per cent of processes in the chemical and energy industries—is determined by the electronic structure of specific surface sites that offer optimal binding of reaction intermediates. Directly identifying and monitoring these sites during a reaction should therefore provide insight that might aid the targeted development of heterogeneous catalysts and electrocatalysts (those that participate in electrochemical reactions) for practical applications. The invention of the scanning tunnelling microscope (STM) and the electrochemical STM promised to deliver such imaging capabilities, and both have indeed contributed greatly to our atomistic understanding of heterogeneous catalysis. But although the STM has been used to probe and initiate surface reactions, and has even enabled local measurements of reactivity in some systems, it is not generally thought to be suited to the direct identification of catalytically active surface sites under reaction conditions. Here we demonstrate, however, that common STMs can readily map the catalytic activity of surfaces with high spatial resolution: we show that by monitoring relative changes in the tunnelling current noise, active sites can be distinguished in an almost quantitative fashion according to their ability to catalyse the hydrogen-evolution reaction or the oxygen-reduction reaction. These data allow us to evaluate directly the importance and relative contribution to overall catalyst activity of different defects and sites at the boundaries between two materials. With its ability to deliver such information and its ready applicability to different systems, we anticipate that our method will aid the rational design of heterogeneous catalysts.

  14. Structures of the human poly (ADP-ribose glycohydrolase catalytic domain confirm catalytic mechanism and explain inhibition by ADP-HPD derivatives.

    Directory of Open Access Journals (Sweden)

    Julie A Tucker

    Full Text Available Poly(ADP-ribose glycohydrolase (PARG is the only enzyme known to catalyse hydrolysis of the O-glycosidic linkages of ADP-ribose polymers, thereby reversing the effects of poly(ADP-ribose polymerases. PARG deficiency leads to cell death whilst PARG depletion causes sensitisation to certain DNA damaging agents, implicating PARG as a potential therapeutic target in several disease areas. Efforts to develop small molecule inhibitors of PARG activity have until recently been hampered by a lack of structural information on PARG. We have used a combination of bio-informatic and experimental approaches to engineer a crystallisable, catalytically active fragment of human PARG (hPARG. Here, we present high-resolution structures of the catalytic domain of hPARG in unliganded form and in complex with three inhibitors: ADP-ribose (ADPR, adenosine 5'-diphosphate (hydroxymethylpyrrolidinediol (ADP-HPD and 8-n-octyl-amino-ADP-HPD. Our structures confirm conservation of overall fold amongst mammalian PARG glycohydrolase domains, whilst revealing additional flexible regions in the catalytic site. These new structures rationalise a body of published mutational data and the reported structure-activity relationship for ADP-HPD based PARG inhibitors. In addition, we have developed and used biochemical, isothermal titration calorimetry and surface plasmon resonance assays to characterise the binding of inhibitors to our PARG protein, thus providing a starting point for the design of new inhibitors.

  15. Crystallization and preliminary crystallographic studies of the Pasteurella multocida toxin catalytic domain

    Energy Technology Data Exchange (ETDEWEB)

    Miyazawa, Masayuki [Research Institute for Microbial Diseases, Osaka University, 3-1 Yamada-oka, Suita-shi, Osaka 565-0871 (Japan); Kitadokoro, Kengo [Research Center for Low Temperature and Materials Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8502 (Japan); Kamitani, Shigeki; Shime, Hiroaki; Horiguchi, Yasuhiko, E-mail: horiguti@biken.osaka-u.ac.jp [Research Institute for Microbial Diseases, Osaka University, 3-1 Yamada-oka, Suita-shi, Osaka 565-0871 (Japan)

    2006-09-01

    The C-terminal catalytic domain of P. multocida toxin, which is the virulence factor of the organism in P. multocida, has been expressed, purified and subsequently crystallized using the sitting-drop vapour-diffusion technique. The C-terminal catalytic domain of Pasteurella multocida toxin, which is the virulence factor of the organism in P. multocida, has been expressed, purified and subsequently crystallized using the sitting-drop vapour-diffusion technique. Native diffraction data to 1.9 Å resolution were obtained at the BL44XU beamline of SPring-8 from a flash-frozen crystal at 100 K. The crystals belong to space group C2, with unit-cell parameters a = 111.0, b = 150.4, c = 77.1 Å, β = 105.5°, and are likely to contain one C-PMT (726 residues) per asymmetric unit.

  16. Catalytic Chemical Vapor Deposition Synthesis of Carbon Aerogels of High-Surface Area and Porosity

    Directory of Open Access Journals (Sweden)

    Armando Peña

    2012-01-01

    Full Text Available In this work carbon aerogels were synthesized by catalytic chemical vapor deposition method (CCVD. Ferrocene were employed as a source both of catalytic material (Fe and of carbon. Gaseous hydrogen and argon were used as reductant and carrier gas, respectively. The products of reaction were collected over alumina. The morphology and textural properties of the soot produced in the reaction chamber were investigated using Scanning Electron Microscopy, High-Resolution Transmission Electron Microscopy, X-ray photoelectron spectroscopy, and N2 physisorption (BET and BHJ methods. After the evaluation of the porous structure of the synthesized products, 780 ± 20 m2/g of SBET and 0.55 ± 0.02 cm3/g of VBJH were found. The presence of iron carbide and the partial oxidation of carbon nanostructures were revealed by XPS.

  17. Effect of inlet cone pipe angle in catalytic converter

    Science.gov (United States)

    Amira Zainal, Nurul; Farhain Azmi, Ezzatul; Arifin Samad, Mohd

    2018-03-01

    The catalytic converter shows significant consequence to improve the performance of the vehicle start from it launched into production. Nowadays, the geometric design of the catalytic converter has become critical to avoid the behavior of backpressure in the exhaust system. The backpressure essentially reduced the performance of vehicles and increased the fuel consumption gradually. Consequently, this study aims to design various models of catalytic converter and optimize the volume of fluid flow inside the catalytic converter by changing the inlet cone pipe angles. Three different geometry angles of the inlet cone pipe of the catalytic converter were assessed. The model is simulated in Solidworks software to determine the optimum geometric design of the catalytic converter. The result showed that by decreasing the divergence angle of inlet cone pipe will upsurge the performance of the catalytic converter.

  18. On the Structural Context and Identification of Enzyme Catalytic Residues

    Science.gov (United States)

    Chien, Yu-Tung; Huang, Shao-Wei

    2013-01-01

    Enzymes play important roles in most of the biological processes. Although only a small fraction of residues are directly involved in catalytic reactions, these catalytic residues are the most crucial parts in enzymes. The study of the fundamental and unique features of catalytic residues benefits the understanding of enzyme functions and catalytic mechanisms. In this work, we analyze the structural context of catalytic residues based on theoretical and experimental structure flexibility. The results show that catalytic residues have distinct structural features and context. Their neighboring residues, whether sequence or structure neighbors within specific range, are usually structurally more rigid than those of noncatalytic residues. The structural context feature is combined with support vector machine to identify catalytic residues from enzyme structure. The prediction results are better or comparable to those of recent structure-based prediction methods. PMID:23484160

  19. Plant Protochlorophyllide Oxidoreductases A and B: CATALYTIC EFFICIENCY AND INITIAL REACTION STEPS.

    Science.gov (United States)

    Garrone, Alessio; Archipowa, Nataliya; Zipfel, Peter F; Hermann, Gudrun; Dietzek, Benjamin

    2015-11-20

    The enzyme protochlorophyllide oxidoreductase (POR, EC 1.3.1.33) has a key role in plant development. It catalyzes one of the later steps in chlorophyll synthesis, the light-induced reduction of protochlorophyllide (PChlide) into chlorophyllide (Chlide) in the presence of NADPH. Two isozymes of plant POR, POR A and POR B from barley, which differ in their function during plant life, are compared with respect to their substrate binding affinity, catalytic efficiency, and catalytic mechanism. POR B as compared with POR A shows an 5-fold higher binding affinity for PChlide and an about 6-fold higher catalytic efficiency measured as kcat/Km. Based on the reaction intermediates, which can be trapped at low temperatures the same reaction mechanism operates in both POR A and POR B. In contrast to results reported for POR enzymes from cyanobacteria, the initial light-driven step, which occurs at temperatures below 180 K already involves the full chemistry of the photoreduction and yields the reaction product, Chlide, in an enzyme-bound form. The subsequent dark reactions, which include cofactor (NADP(+)) release and cofactor (NADPH) rebinding, show different temperature dependences for POR A and POR B and suggest a higher conformational flexibility of POR B in the surrounding active center. Both the higher substrate binding affinity and well adapted enzyme dynamics are held responsible for the increased catalytic activity of POR B as compared with POR A. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

  20. Simulation and calculation of three-reactor system of catalytic reforming

    International Nuclear Information System (INIS)

    Rikalovska, Tatjana; Markovska, Liljana; Meshko, Vera; Poposka, Filimena

    1999-01-01

    The process of catalytic reforming has been operated for quite a long time, one can not always find real data for the kinetics and thermodynamics of the reactions that take place during the catalytic reforming process in order to facilitate the designing of reactor system or its simulation in a wide:ran e of process parameters. Kinetic and thermodynamic data have been collected for the reactions that take place during the catalytic reforming process. The stress has been pointed on four major reactions: dehydrogenation of naphthenes (aromatization), dehydrocyclization of paraffins and hydrocracking of naphthenes and paraffins. On the base of such a kinetic model, the reforming process has been described with a system of differential equations. For the purpose of solving these equations computer programs for simulation of a three-reactor system for adiabatic operation of the reactors. The computer simulation of the mathematical model of this three-reactor system has been accomplished by use of the ISIM-dynamic simulator. The results obtained out of the simulation agree very good with the data of the real process of catalytic reforming in OKTA Crude Oil Refinery in Skopje, Macedonia. (Author)

  1. Rational design of ornithine decarboxylase with high catalytic activity for the production of putrescine.

    Science.gov (United States)

    Choi, Hyang; Kyeong, Hyun-Ho; Choi, Jung Min; Kim, Hak-Sung

    2014-09-01

    Putrescine finds wide industrial applications in the synthesis of polymers, pharmaceuticals, agrochemicals, and surfactants. Owing to economic and environmental concerns, the microbial production of putrescine has attracted a great deal of attention, and ornithine decarboxylase (ODC) is known to be a key enzyme in the biosynthetic pathway. Herein, we present the design of ODC from Escherichia coli with high catalytic efficiency using a structure-based rational approach. Through a substrate docking into the model structure of the enzyme, we first selected residues that might lead to an increase in catalytic activity. Of the selected residues that are located in the α-helix and the loops constituting the substrate entry site, a mutational analysis of the single mutants identified two key residues, I163 and E165. A combination of two single mutations resulted in a 62.5-fold increase in the catalytic efficiency when compared with the wild-type enzyme. Molecular dynamics simulations of the best mutant revealed that the substrate entry site becomes more flexible through mutations, while stabilizing the formation of the dimeric interface of the enzyme. Our approach can be applied to the design of other decarboxylases with high catalytic efficiency for the production of various chemicals through bio-based processes.

  2. Emergence of traveling wave endothermic reaction in a catalytic fixed bed under microwave heating

    International Nuclear Information System (INIS)

    Gerasev, Alexander P.

    2017-01-01

    This paper presents a new phenomenon in a packed bed catalytic reactor under microwave heating - traveling wave (moving reaction zones) endothermic chemical reaction. A two-phase model is developed to simulate the nonlinear dynamic behavior of the packed bed catalytic reactor with an irreversible first-order chemical reaction. The absorbed microwave power was obtained from Lambert's law. The structure of traveling wave endothermic chemical reaction was explored. The effects of the gas velocity and microwave power on performance of the packed bed catalytic reactor were presented. Finally, the effects of the change in the location of the microwave source at the packed bed reactor was demonstrated. - Highlights: • A new phenomenon - traveling waves of endothermic reaction - is predicted. • The physical and mathematical model of a packed bed catalytic reactor under microwave heating is presented. • The structure of the traveling waves is explored. • The configuration of heating the packed bed reactor via microwave plays a key role.

  3. Synthesis and catalytic properties of ferrocenophane phosphines

    OpenAIRE

    Škoch, Karel

    2014-01-01

    6 Title: Sythesis and catalytic properties of ferrocenophane phosphines Author: Karel Škoch Institution: Faculty of Science, Charles University in Prague, Department of Inorganic Chemistry Supervisor: prof. RNDr. Petr Štěpnička, Ph.D. Keywords: ferrocene, ferrocenophane, phosphine ligands, palladium, asymetric catalysis, aza- Morita-Baylis-Hillman reaction, asymetric allylic alkylation Abstract: This Thesis describes the preparation of five sterically and electronically different ferrocene ph...

  4. Method to produce catalytically active nanocomposite coatings

    Energy Technology Data Exchange (ETDEWEB)

    Erdemir, Ali; Eryilmaz, Osman Levent; Urgen, Mustafa; Kazmanli, Kursat

    2017-12-19

    A nanocomposite coating and method of making and using the coating. The nanocomposite coating is disposed on a base material, such as a metal or ceramic; and the nanocomposite consists essentially of a matrix of an alloy selected from the group of Cu, Ni, Pd, Pt and Re which are catalytically active for cracking of carbon bonds in oils and greases and a grain structure selected from the group of borides, carbides and nitrides.

  5. Materials for High-Temperature Catalytic Combustion

    Energy Technology Data Exchange (ETDEWEB)

    Ersson, Anders

    2003-04-01

    Catalytic combustion is an environmentally friendly technique to combust fuels in e.g. gas turbines. Introducing a catalyst into the combustion chamber of a gas turbine allows combustion outside the normal flammability limits. Hence, the adiabatic flame temperature may be lowered below the threshold temperature for thermal NO{sub X} formation while maintaining a stable combustion. However, several challenges are connected to the application of catalytic combustion in gas turbines. The first part of this thesis reviews the use of catalytic combustion in gas turbines. The influence of the fuel has been studied and compared over different catalyst materials. The material section is divided into two parts. The first concerns bimetallic palladium catalysts. These catalysts showed a more stable activity compared to their pure palladium counterparts for methane combustion. This was verified both by using an annular reactor at ambient pressure and a pilot-scale reactor at elevated pressures and flows closely resembling the ones found in a gas turbine combustor. The second part concerns high-temperature materials, which may be used either as active or washcoat materials. A novel group of materials for catalysis, i.e. garnets, has been synthesised and tested in combustion of methane, a low-heating value gas and diesel fuel. The garnets showed some interesting abilities especially for combustion of low-heating value, LHV, gas. Two other materials were also studied, i.e. spinels and hexa aluminates, both showed very promising thermal stability and the substituted hexa aluminates also showed a good catalytic activity. Finally, deactivation of the catalyst materials was studied. In this part the sulphur poisoning of palladium, platinum and the above-mentioned complex metal oxides has been studied for combustion of a LHV gas. Platinum and surprisingly the garnet were least deactivated. Palladium was severely affected for methane combustion while the other washcoat materials were

  6. Enantioselective catalytic fluorinative aza-semipinacol rearrangement.

    Science.gov (United States)

    Romanov-Michailidis, Fedor; Pupier, Marion; Besnard, Céline; Bürgi, Thomas; Alexakis, Alexandre

    2014-10-03

    An efficient and highly stereoselective fluorinative aza-semipinacol rearrangement is described. The catalytic reaction requires use of Selectfluor in combination with the chiral, enantiopure phosphate anion derived from acid L3. Under optimized conditions, cyclopropylamines A were transformed into β-fluoro cyclobutylimines B in good yields and high levels of diastereo- and enantiocontrol. Furthermore, the optically active cyclobutylimines were reduced diastereoselectively with L-Selectride in the corresponding fluorinated amines C, compounds of significant interest in the pharmacological industry.

  7. Method to produce catalytically active nanocomposite coatings

    Science.gov (United States)

    Erdemir, Ali; Eryilmaz, Osman Levent; Urgen, Mustafa; Kazmanli, Kursat

    2016-02-09

    A nanocomposite coating and method of making and using the coating. The nanocomposite coating is disposed on a base material, such as a metal or ceramic; and the nanocomposite consists essentially of a matrix of an alloy selected from the group of Cu, Ni, Pd, Pt and Re which are catalytically active for cracking of carbon bonds in oils and greases and a grain structure selected from the group of borides, carbides and nitrides.

  8. Zeolitic catalytic conversion of alcohols to hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Narula, Chaitanya K.; Davison, Brian H.; Keller, Martin

    2018-04-10

    A method for converting an alcohol to a hydrocarbon, the method comprising contacting said alcohol with a metal-loaded zeolite catalyst at a temperature of at least 100.degree. C. and up to 550.degree. C., wherein said alcohol can be produced by a fermentation process, said metal is a positively-charged metal ion, and said metal-loaded zeolite catalyst is catalytically active for converting said alcohol to said hydrocarbon.

  9. Zeolitic catalytic conversion of alochols to hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Narula, Chaitanya K.; Davison, Brian H.; Keller, Martin

    2017-01-03

    A method for converting an alcohol to a hydrocarbon, the method comprising contacting said alcohol with a metal-loaded zeolite catalyst at a temperature of at least 100.degree. C. and up to 550.degree. C., wherein said alcohol can be produced by a fermentation process, said metal is a positively-charged metal ion, and said metal-loaded zeolite catalyst is catalytically active for converting said alcohol to said hydrocarbon.

  10. Impact of the Little Ice Age cooling and 20th century climate change on peatland vegetation dynamics in central and northern Alberta using a multi-proxy approach and high-resolution peat chronologies

    Science.gov (United States)

    Magnan, Gabriel; van Bellen, Simon; Davies, Lauren; Froese, Duane; Garneau, Michelle; Mullan-Boudreau, Gillian; Zaccone, Claudio; Shotyk, William

    2018-04-01

    Northern boreal peatlands are major terrestrial sinks of organic carbon and these ecosystems, which are highly sensitive to human activities and climate change, act as sensitive archives of past environmental change at various timescales. This study aims at understanding how the climate changes of the last 1000 years have affected peatland vegetation dynamics in the boreal region of Alberta in western Canada. Peat cores were collected from five bogs in the Fort McMurray region (56-57° N), at the southern limit of sporadic permafrost, and two in central Alberta (53° N and 55° N) outside the present-day limit of permafrost peatlands. The past changes in vegetation communities were reconstructed using detailed plant macrofossil analyses combined with high-resolution peat chronologies (14C, atmospheric bomb-pulse 14C, 210Pb and cryptotephras). Peat humification proxies (C/N, H/C, bulk density) and records of pH and ash content were also used to improve the interpretation of climate-related vegetation changes. Our study shows important changes in peatland vegetation and physical and chemical peat properties during the Little Ice Age (LIA) cooling period mainly from around 1700 CE and the subsequent climate warming of the 20th century. In some bogs, the plant macrofossils have recorded periods of permafrost aggradation during the LIA with drier surface conditions, increased peat humification and high abundance of ericaceous shrubs and black spruce (Picea mariana). The subsequent permafrost thaw was characterized by a short-term shift towards wetter conditions (Sphagnum sect. Cuspidata) and a decline in Picea mariana. Finally, a shift to a dominance of Sphagnum sect. Acutifolia (mainly Sphagnum fuscum) occurred in all the bogs during the second half of the 20th century, indicating the establishment of dry ombrotrophic conditions under the recent warmer and drier climate conditions.

  11. Antibody proteases: induction of catalytic response.

    Science.gov (United States)

    Gabibov, A G; Friboulet, A; Thomas, D; Demin, A V; Ponomarenko, N A; Vorobiev, I I; Pillet, D; Paon, M; Alexandrova, E S; Telegin, G B; Reshetnyak, A V; Grigorieva, O V; Gnuchev, N V; Malishkin, K A; Genkin, D D

    2002-10-01

    Most of the data accumulated throughout the years on investigation of catalytic antibodies indicate that their production increases on the background of autoimmune abnormalities. The different approaches to induction of catalytic response toward recombinant gp120 HIV-1 surface protein in mice with various autoimmune pathologies are described. The peptidylphosphonate conjugate containing structural part of gp120 molecule is used for reactive immunization of NZB/NZW F1, MRL, and SJL mice. The specific modification of heavy and light chains of mouse autoantibodies with Val-Ala-Glu-Glu-Glu-Val-PO(OPh)2 reactive peptide was demonstrated. Increased proteolytic activity of polyclonal antibodies in SJL mice encouraged us to investigate the production of antigen-specific catalytic antibodies on the background of induced experimental autoimmune encephalomyelitis (EAE). The immunization of autoimmune-prone mice with the engineered fusions containing the fragments of gp120 and encephalitogenic epitope of myelin basic protein (MBP(89-104)) was made. The proteolytic activity of polyclonal antibodies isolated from the sera of autoimmune mice immunized by the described antigen was shown. Specific immune response of SJL mice to these antigens was characterized. Polyclonal antibodies purified from sera of the immunized animals revealed proteolytic activity. The antiidiotypic approach to raise the specific proteolytic antibody as an "internal image" of protease is described. The "second order" monoclonal antibodies toward subtilisin Carlsberg revealed pronounced proteolytic activity.

  12. Catalytic pyrolysis of olive mill wastewater sludge

    Science.gov (United States)

    Abdellaoui, Hamza

    From 2008 to 2013, an average of 2,821.4 kilotons/year of olive oil were produced around the world. The waste product of the olive mill industry consists of solid residue (pomace) and wastewater (OMW). Annually, around 30 million m3 of OMW are produced in the Mediterranean area, 700,000 m3 year?1 in Tunisia alone. OMW is an aqueous effluent characterized by an offensive smell and high organic matter content, including high molecular weight phenolic compounds and long-chain fatty acids. These compounds are highly toxic to micro-organisms and plants, which makes the OMW a serious threat to the environment if not managed properly. The OMW is disposed of in open air evaporation ponds. After evaporation of most of the water, OMWS is left in the bottom of the ponds. In this thesis, the effort has been made to evaluate the catalytic pyrolysis process as a technology to valorize the OMWS. The first section of this research showed that 41.12 wt. % of the OMWS is mostly lipids, which are a good source of energy. The second section proved that catalytic pyrolysis of the OMWS over red mud and HZSM-5 can produce green diesel, and 450 °C is the optimal reaction temperature to maximize the organic yields. The last section revealed that the HSF was behind the good fuel-like properties of the OMWS catalytic oils, whereas the SR hindered the bio-oil yields and quality.

  13. Catalytic hydrogen recombination for nuclear containments

    International Nuclear Information System (INIS)

    Koroll, G.W.; Lau, D.W.P.; Dewit, W.A.; Graham, W.R.C.

    1994-01-01

    Catalytic recombiners appear to be a credible option for hydrogen mitigation in nuclear containments. The passive operation, versatility and ease of back fitting are appealing for existing stations and new designs. Recently, a generation of wet-proofed catalyst materials have been developed at AECL which are highly specific to H 2 -O 2 , are active at ambient temperatures and are being evaluated for containment applications. Two types of catalytic recombiners were evaluated for hydrogen removal in containments based on the AECL catalyst. The first is a catalytic combustor for application in existing air streams such as provided by fans or ventilation systems. The second is an autocatalytic recombiner which uses the enthalpy of reaction to produce natural convective flow over the catalyst elements. Intermediate-scale results obtained in 6 m 3 and 10 m 3 spherical and cylindrical vessels are given to demonstrate self-starting limits, operating limits, removal capacity, scaling parameters, flow resistance, mixing behaviour in the vicinity of an operating recombiner and sensitivity to poisoning, fouling and radiation. (author). 13 refs., 10 figs

  14. Electrochemical catalytic treatment of phenol wastewater

    International Nuclear Information System (INIS)

    Ma Hongzhu; Zhang Xinhai; Ma Qingliang; Wang Bo

    2009-01-01

    The slurry bed catalytic treatment of contaminated water appears to be a promising alternative for the oxidation of aqueous organic pollutants. In this paper, the electrochemical oxidation of phenol in synthetic wastewater catalyzed by ferric sulfate and potassium permanganate adsorbed onto active bentonite in slurry bed electrolytic reactor with graphite electrode has been investigated. In order to determine the optimum operating condition, the orthogonal experiments were devised and the results revealed that the system of ferric sulfate, potassium permanganate and active bentonite showed a high catalytic efficiency on the process of electrochemical oxidation phenol in initial pH 5. When the initial concentration of phenol was 0.52 g/L (the initial COD 1214 mg/L), up to 99% chemical oxygen demand (COD) removal was obtained in 40 min. According to the experimental results, a possible mechanism of catalytic degradation of phenol was proposed. Environmental estimation was also done and the results showed that the treated wastewater have little impact on plant growth and could totally be applied to irrigation.

  15. Rice Cellulose SynthaseA8 Plant-Conserved Region Is a Coiled-Coil at the Catalytic Core Entrance

    Energy Technology Data Exchange (ETDEWEB)

    Rushton, Phillip S.; Olek, Anna T.; Makowski, Lee; Badger, John; Steussy, C. Nicklaus; Carpita, Nicholas C.; Stauffacher, Cynthia V. (NEU); (Purdue)

    2016-11-22

    The crystallographic structure of a rice (Oryza sativa) cellulose synthase, OsCesA8, plant-conserved region (P-CR), one of two unique domains in the catalytic domain of plant CesAs, was solved to 2.4 Å resolution. Two antiparallel α-helices form a coiled-coil domain linked by a large extended connector loop containing a conserved trio of aromatic residues. The P-CR structure was fit into a molecular envelope for the P-CR domain derived from small-angle X-ray scattering data. The P-CR structure and molecular envelope, combined with a homology-based chain trace of the CesA8 catalytic core, were modeled into a previously determined CesA8 small-angle X-ray scattering molecular envelope to produce a detailed topological model of the CesA8 catalytic domain. The predicted position for the P-CR domain from the molecular docking models places the P-CR connector loop into a hydrophobic pocket of the catalytic core, with the coiled-coil aligned near the entrance of the substrate UDP-glucose into the active site. In this configuration, the P-CR coiled-coil alone is unlikely to regulate substrate access to the active site, but it could interact with other domains of CesA, accessory proteins, or other CesA catalytic domains to control substrate delivery.

  16. Effect of support on the catalytic activity of manganese oxide catalyts for toluene combustion

    Energy Technology Data Exchange (ETDEWEB)

    Pozan, Gulin Selda, E-mail: gpozan@istanbul.edu.tr [Istanbul University, Faculty of Engineering, Chemical Engineering Department, Avcilar 34320, Istanbul (Turkey)

    2012-06-30

    Highlights: Black-Right-Pointing-Pointer {alpha}-Al{sub 2}O{sub 3}, obtained from Bohmite, as a support for enhancing of the activity. Black-Right-Pointing-Pointer The support material for catalytic oxidation. Black-Right-Pointing-Pointer The manganese state and oxygen species effect on the catalytic combustion reaction. - Abstract: The aim of this work was to study combustion of toluene (1000 ppm) over MnO{sub 2} modified with different supports. {alpha}-Al{sub 2}O{sub 3} and {gamma}-Al{sub 2}O{sub 3} obtained from Boehmite, {gamma}-Al{sub 2}O{sub 3} (commercial), SiO{sub 2}, TiO{sub 2} and ZrO{sub 2} were used as commercial support materials. In view of potential interest of this process, the influence of support material on the catalytic performance was discussed. The deposition of 9.5MnO{sub 2} was performed by impregnation over support. The catalysts were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), temperature programmed reduction and oxidation (TPR/TPO) and thermogravimetric analysis (TGA). The catalytic tests were carried out at atmospheric pressure in a fixed-bed flow reactor. 9.5MnO{sub 2}/{alpha}-Al{sub 2}O{sub 3}(B) (synthesized from Boehmite) catalyst exhibits the highest catalytic activity, over which the toluene conversion was up to 90% at a temperature of 289 Degree-Sign C. Considering all the characterization and reaction data reported in this study, it was concluded that the manganese state and oxygen species played an important role in the catalytic activity.

  17. Effect of support on the catalytic activity of manganese oxide catalyts for toluene combustion

    International Nuclear Information System (INIS)

    Pozan, Gulin Selda

    2012-01-01

    Highlights: ► α-Al 2 O 3 , obtained from Bohmite, as a support for enhancing of the activity. ► The support material for catalytic oxidation. ► The manganese state and oxygen species effect on the catalytic combustion reaction. - Abstract: The aim of this work was to study combustion of toluene (1000 ppm) over MnO 2 modified with different supports. α-Al 2 O 3 and γ-Al 2 O 3 obtained from Boehmite, γ-Al 2 O 3 (commercial), SiO 2 , TiO 2 and ZrO 2 were used as commercial support materials. In view of potential interest of this process, the influence of support material on the catalytic performance was discussed. The deposition of 9.5MnO 2 was performed by impregnation over support. The catalysts were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), temperature programmed reduction and oxidation (TPR/TPO) and thermogravimetric analysis (TGA). The catalytic tests were carried out at atmospheric pressure in a fixed-bed flow reactor. 9.5MnO 2 /α-Al 2 O 3 (B) (synthesized from Boehmite) catalyst exhibits the highest catalytic activity, over which the toluene conversion was up to 90% at a temperature of 289 °C. Considering all the characterization and reaction data reported in this study, it was concluded that the manganese state and oxygen species played an important role in the catalytic activity.

  18. Heterogeneous catalytic materials solid state chemistry, surface chemistry and catalytic behaviour

    CERN Document Server

    Busca, Guido

    2014-01-01

    Heterogeneous Catalytic Materials discusses experimental methods and the latest developments in three areas of research: heterogeneous catalysis; surface chemistry; and the chemistry of catalysts. Catalytic materials are those solids that allow the chemical reaction to occur efficiently and cost-effectively. This book provides you with all necessary information to synthesize, characterize, and relate the properties of a catalyst to its behavior, enabling you to select the appropriate catalyst for the process and reactor system. Oxides (used both as catalysts and as supports for cata

  19. AIRCRAFT CONFLICTS RESOLUTION BY COURSE MANEUVERING

    Directory of Open Access Journals (Sweden)

    В. Харченко

    2011-02-01

    Full Text Available Enhancement of requirements for air traffic efficiency at increasing of flights intensity determines the necessity of development of new optimization methods for aircraft conflict resolutions. The statement of problem of optimal conflict resolutions at Cooperative Air Traffic Management was done. The method for optimal aircraft conflict  resolution by course maneuvering has been  developed. The method using dynamic programming provides planning of aircraft conflict-free trajectory with minimum length. The decomposition of conflict resolution process on phases and stages, definition of states, controls and recursive  equations for generation of optimal course control program were done. Computer modeling of aircraft conflict resolution by developed method was done

  20. Design of a facility for the in situ measurement of catalytic reaction by neutron scattering spectroscopy

    Science.gov (United States)

    Tan, Shuai; Cheng, Yongqiang; Daemen, Luke L.; Lutterman, Daniel A.

    2018-01-01

    Catalysis is a critical enabling science for future energy needs. The next frontier of catalysis is to evolve from catalyst discovery to catalyst design, and for this next step to be realized, we must develop new techniques to better understand reaction mechanisms. To do this, we must connect catalytic reaction rates and selectivities to the kinetics, energetics, and dynamics of individual elementary steps and relate these to the structure and dynamics of the catalytic sites involved. Neutron scattering spectroscopies offer unique capabilities that are difficult or impossible to match by other techniques. The current study presents the development of a compact and portable instrumental design that enables the in situ investigation of catalytic samples by neutron scattering techniques. The developed apparatus was tested at the Spallation Neutron Source (SNS) in Oak Ridge National Laboratory and includes a gas handling panel that allows for computer hookups to control the panel externally and online measurement equipment such as coupled GC-FID/TCD (Gas Chromatography-Flame Ionization Detector/Thermal Conductivity Detector) and MS (Mass Spectrometry) to characterize offgassing while the sample is in the neutron scattering spectrometer. This system is flexible, modular, compact, and portable enabling its use for many types of gas-solid and liquid-solid reactions at the various beamlines housed at the SNS.

  1. Modulation of catalytic activity in multi-domain protein tyrosine phosphatases.

    Directory of Open Access Journals (Sweden)

    Lalima L Madan

    Full Text Available Signaling mechanisms involving protein tyrosine phosphatases govern several cellular and developmental processes. These enzymes are regulated by several mechanisms which include variation in the catalytic turnover rate based on redox stimuli, subcellular localization or protein-protein interactions. In the case of Receptor Protein Tyrosine Phosphatases (RPTPs containing two PTP domains, phosphatase activity is localized in their membrane-proximal (D1 domains, while the membrane-distal (D2 domain is believed to play a modulatory role. Here we report our analysis of the influence of the D2 domain on the catalytic activity and substrate specificity of the D1 domain using two Drosophila melanogaster RPTPs as a model system. Biochemical studies reveal contrasting roles for the D2 domain of Drosophila Leukocyte antigen Related (DLAR and Protein Tyrosine Phosphatase on Drosophila chromosome band 99A (PTP99A. While D2 lowers the catalytic activity of the D1 domain in DLAR, the D2 domain of PTP99A leads to an increase in the catalytic activity of its D1 domain. Substrate specificity, on the other hand, is cumulative, whereby the individual specificities of the D1 and D2 domains contribute to the substrate specificity of these two-domain enzymes. Molecular dynamics simulations on structural models of DLAR and PTP99A reveal a conformational rationale for the experimental observations. These studies reveal that concerted structural changes mediate inter-domain communication resulting in either inhibitory or activating effects of the membrane distal PTP domain on the catalytic activity of the membrane proximal PTP domain.

  2. Nanorods of manganese oxides: Synthesis, characterization and catalytic application

    Science.gov (United States)

    Yang, Zeheng; Zhang, Yuancheng; Zhang, Weixin; Wang, Xue; Qian, Yitai; Wen, Xiaogang; Yang, Shihe

    2006-03-01

    Single-crystalline nanorods of β-MnO 2, α-Mn 2O 3 and Mn 3O 4 were successfully synthesized via the heat-treatment of γ-MnOOH nanorods, which were prepared through a hydrothermal method in advance. The calcination process of γ-MnOOH nanorods was studied with the help of Thermogravimetric analysis and X-ray powder diffraction. When the calcinations were conducted in air from 250 to 1050 °C, the precursor γ-MnOOH was first changed to β-MnO 2, then to α-Mn 2O 3 and finally to Mn 3O 4. When calcined in N 2 atmosphere, γ-MnOOH was directly converted into Mn 3O 4 at as low as 500 °C. Transmission electron microscopy (TEM) and high-resolution TEM were also used to characterize the products. The obtained manganese oxides maintain the one-dimensional morphology similar to the precursor γ-MnOOH nanorods. Further experiments show that the as-prepared manganese oxide nanorods have catalytic effect on the oxidation and decomposition of the methylene blue (MB) dye with H 2O 2.

  3. Protein structure based prediction of catalytic residues

    Science.gov (United States)

    2013-01-01

    Background Worldwide structural genomics projects continue to release new protein structures at an unprecedented pace, so far nearly 6000, but only about 60% of these proteins have any sort of functional annotation. Results We explored a range of features that can be used for the prediction of functional residues given a known three-dimensional structure. These features include various centrality measures of nodes in graphs of interacting residues: closeness, betweenness and page-rank centrality. We also analyzed the distance of functional amino acids to the general center of mass (GCM) of the structure, relative solvent accessibility (RSA), and the use of relative entropy as a measure of sequence conservation. From the selected features, neural networks were trained to identify catalytic residues. We found that using distance to the GCM together with amino acid type provide a good discriminant function, when combined independently with sequence conservation. Using an independent test set of 29 annotated protein structures, the method returned 411 of the initial 9262 residues as the most likely to be involved in function. The output 411 residues contain 70 of the annotated 111 catalytic residues. This represents an approximately 14-fold enrichment of catalytic residues on the entire input set (corresponding to a sensitivity of 63% and a precision of 17%), a performance competitive with that of other state-of-the-art methods. Conclusions We found that several of the graph based measures utilize the same underlying feature of protein structures, which can be simply and more effectively captured with the distance to GCM definition. This also has the added the advantage of simplicity and easy implementation. Meanwhile sequence conservation remains by far the most influential feature in identifying functional residues. We also found that due the rapid changes in size and composition of sequence databases, conservation calculations must be recalibrated for specific

  4. Catalytic bioscavengers in nerve agent poisoning: A promising approach?

    Science.gov (United States)

    Worek, Franz; Thiermann, Horst; Wille, Timo

    2016-02-26

    The repeated use of the nerve agent sarin against civilians in Syria in 2013 emphasizes the continuing threat by chemical warfare agents. Multiple studies demonstrated a limited efficacy of standard atropine-oxime treatment in nerve agent poisoning and called for the development of alternative and more effective treatment strategies. A novel approach is the use of stoichiometric or catalytic bioscavengers for detoxification of nerve agents in the systemic circulation prior to distribution into target tissues. Recent progress in the design of enzyme mutants with reversed stereo selectivity resulting in improved catalytic activity and their use in in vivo studies supports the concept of catalytic bioscavengers. Yet, further research is necessary to improve the catalytic activity, substrate spectrum and in vivo biological stability of enzyme mutants. The pros and cons of catalytic bioscavengers will be discussed in detail and future requirements for the development of catalytic bioscavengers will be proposed. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  5. Improved crystallization of Escherichia coli ATP synthase catalytic complex (F1) by introducing a phosphomimetic mutation in subunit ∊

    International Nuclear Information System (INIS)

    Roy, Ankoor; Hutcheon, Marcus L.; Duncan, Thomas M.; Cingolani, Gino

    2012-01-01

    A phosphomimetic mutation in subunit ∊ dramatically increases reproducibility for crystallization of Escherichia coli ATP synthase catalytic complex (F 1 ) (subunit composition α 3 β 3 γ∊). Diffraction data were collected to ∼3.15 Å resolution using synchrotron radiation. The bacterial ATP synthase (F O F 1 ) of Escherichia coli has been the prominent model system for genetics, biochemical and more recently single-molecule studies on F-type ATP synthases. With 22 total polypeptide chains (total mass of ∼529 kDa), E. coli F O F 1 represents nature’s smallest rotary motor, composed of a membrane-embedded proton transporter (F O ) and a peripheral catalytic complex (F 1 ). The ATPase activity of isolated F 1 is fully expressed by the α 3 β 3 γ ‘core’, whereas single δ and ∊ subunits are required for structural and functional coupling of E. coli F 1 to F O . In contrast to mitochondrial F 1 -ATPases that have been determined to atomic resolution, the bacterial homologues have proven very difficult to crystallize. In this paper, we describe a biochemical strategy that led us to improve the crystallogenesis of the E. coli F 1 -ATPase catalytic core. Destabilizing the compact conformation of ∊’s C-terminal domain with a phosphomimetic mutation (∊S65D) dramatically increased crystallization success and reproducibility, yielding crystals of E. coli F 1 that diffract to ∼3.15 Å resolution

  6. Entropy production of a steady-growth cell with catalytic reactions

    Science.gov (United States)

    Himeoka, Yusuke; Kaneko, Kunihiko

    2014-10-01

    Cells generally convert external nutrient resources to support metabolism and growth. Understanding the thermodynamic efficiency of this conversion is essential to determine the general characteristics of cellular growth. Using a simple protocell model with catalytic reaction dynamics to synthesize the necessary enzyme and membrane components from nutrients, the entropy production per unit-cell-volume growth is calculated analytically and numerically based on the rate equation for chemical kinetics and linear nonequilibrium thermodynamics. The minimal entropy production per unit-cell growth is found to be achieved at a nonzero nutrient uptake rate rather than at a quasistatic limit as in the standard Carnot engine. This difference appears because the equilibration mediated by the enzyme exists only within cells that grow through enzyme and membrane synthesis. Optimal nutrient uptake is also confirmed by protocell models with many chemical components synthesized through a catalytic reaction network. The possible relevance of the identified optimal uptake to optimal yield for cellular growth is also discussed.

  7. Influence of nanomorphology on the melting and catalytic properties of convex polyhedral nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Guisbiers, G., E-mail: gregory.guisbiers@physics.org [Research Institute for Science and Material Engineering, University of Mons, Chemistry Department of Interactions Between Plasma and Surfaces, CIRMAP (Belgium); Abudukelimu, G. [Yili Normal University, Department of Physical Sciences and Technology (China)

    2013-02-15

    It is well known today that the melting temperature and the catalytic activation energy of nanoparticles are size-dependent. These properties are here analyzed in a size range between 4 and 100 nm, with a special attention to sizes below 20 nm. Nevertheless, their unique properties are determined not only by their size but also by their shape defined by the relative area of different surface facets. In this paper, the influence of crystal structure and shape of the nanoparticles on the melting and catalytic properties are theoretically investigated. The theory is developed for cubic crystal structures i.e., simple cubic, body centered cubic, and face centered cubic. The following shapes are then considered: tetrahedron, cube, octahedron, decahedron, dodecahedron, rhombic dodecahedron, truncated octahedron, cuboctahedron, and icosahedron. The predictions were compared with available experimental data and molecular dynamics simulation results coming from the literature and relatively good agreement was obtained for gold, silver, nickel, and platinum nanoparticles.

  8. Catalytic oxidation of soot over alkaline niobates

    International Nuclear Information System (INIS)

    Pecchi, G.; Cabrera, B.; Buljan, A.; Delgado, E.J.; Gordon, A.L.; Jimenez, R.

    2013-01-01

    Highlights: ► No previous reported studies about alkaline niobates as catalysts for soot oxidation. ► NaNbO 3 and KNbO 3 perovskite-type oxides show lower activation energy than other lanthanoid perovskite-type oxides. ► The alkaline niobate does not show deactivation by metal loss. - Abstract: The lack of studies in the current literature about the assessment of alkaline niobates as catalysts for soot oxidation has motivated this research. In this study, the synthesis, characterization and assessment of alkaline metal niobates as catalysts for soot combustion are reported. The solids MNbO 3 (M = Li, Na, K, Rb) are synthesized by a citrate method, calcined at 450 °C, 550 °C, 650 °C, 750 °C, and characterized by AAS, N 2 adsorption, XRD, O 2 -TPD, FTIR and SEM. All the alkaline niobates show catalytic activity for soot combustion, and the activity depends basically on the nature of the alkaline metal and the calcination temperature. The highest catalytic activity, expressed as the temperature at which combustion of carbon black occurs at the maximum rate, is shown by KNbO 3 calcined at 650 °C. At this calcination temperature, the catalytic activity follows an order dependent on the atomic number, namely: KNbO 3 > NaNbO 3 > LiNbO 3 . The RbNbO 3 solid do not follow this trend presumably due to the perovskite structure was not reached. The highest catalytic activity shown by of KNbO 3 , despite the lower apparent activation energy of NaNbO 3 , stress the importance of the metal nature and suggests the hypothesis that K + ions are the active sites for soot combustion. It must be pointed out that alkaline niobate subjected to consecutive soot combustion cycles does not show deactivation by metal loss, due to the stabilization of the alkaline metal inside the perovskite structure.

  9. Catalytic wet oxidation of black liquor

    OpenAIRE

    Viader Riera, Gerard

    2012-01-01

    The major aspects of wet air oxidation and catalytic wet air oxidation have been reviewed in this work paying special attention to the reaction mechanisms, kinetics and the industrial process. In the experimental section a set of heterogeneous catalysts have been tested in the wet oxidation of non-wood black liquor. The oxidation runs were performed batchwise in a laboratory-scale mechanically stirred slurry reactor for 1 h at a temperature of 170°C and total pressure of 12 bar. Pure oxygen w...

  10. Atomic Distribution in Catalytic Amorphous Metals

    Directory of Open Access Journals (Sweden)

    Sanghita Mridha

    2015-01-01

    Full Text Available The atomic distribution in catalytically active metallic glass alloys, Pd43Cu27Ni10P20 and Pt57.5Cu14.7Ni5.3P22.5, was investigated using three-dimensional atom probe microscopy. Atom probe analysis showed uniform distribution of constituent elements for both the starting amorphous alloys, with no phase separation. Both the crystallized alloys showed eutectic microstructure with a very sharp interface (~0.5 nm as determined from atom probe. The atomic distribution in the devitrified state is explained based on the “fragile liquid” behavior for these noble-metal glassy alloys.

  11. Catalytic Synthesis of Nitriles in Continuous Flow

    DEFF Research Database (Denmark)

    Nordvang, Emily Catherine

    , alternative path to acetonitrile from ethanol via the oxidative dehydrogenation of ethylamine. The catalytic activity and product ratios of the batch and continuous flow reactions are compared and the effect of reaction conditions on the reaction is investigated. The effects of ammonia in the reaction...... dehydrogenation of ethylamine and post-reaction purging.Chapter 4 outlines the application of RuO2/Al2O3 catalysts to the oxidative dehydrogenation of benzylamine in air, utilizing a new reaction setup. Again, batch and continuous flow reactions are compared and the effects of reaction conditions, ammonia...

  12. Methane combustion in catalytic premixed burners

    International Nuclear Information System (INIS)

    Cerri, I.; Saracco, G.; Specchia, V.

    1999-01-01

    Catalytic premixed burners for domestic boiler applications were developed with the aim of achieving a power modularity from 10 to 100% and pollutant emissions limited to NO x 2 , where the combustion took place entirely inside the burner heating it to incandescence and allowing a decrease in the flame temperature and NO x emissions. Such results were confirmed through further tests carried out in a commercial industrial-scale boiler equipped with the conical panels. All the results, by varying the excess air and the heat power employed, are presented and discussed [it

  13. Tritium stripping by a catalytic exchange stripper

    International Nuclear Information System (INIS)

    Heung, L.K.; Gibson, G.W.; Ortman, M.S.

    1991-01-01

    A catalytic exchange process for stripping elemental tritium from gas streams has been demonstrated. The process uses a catalyzed isotopic exchange reaction between tritium in the gas phase and protium or deuterium in the solid phase on alumina. The reaction is catalyzed by platinum deposited on the alumina. The process has been tested with both tritium and deuterium. Decontamination factors (ration of inlet and outlet tritium concentrations) as high as 1000 have been achieved, depending on inlet concentration. The test results and some demonstrated applications are presented

  14. Direct catalytic hydrothermal liquefaction of spirulina to biofuels with hydrogen

    Science.gov (United States)

    Zeng, Qin; Liao, Hansheng; Zhou, Shiqin; Li, Qiuping; Wang, Lu; Yu, Zhihao; Jing, Li

    2018-01-01

    We report herein on acquiring biofuels from direct catalytic hydrothermal liquefaction of spirulina. The component of bio-oil from direct catalytic hydrothermal liquefaction was similar to that from two independent processes (including liquefaction and upgrading of biocrude). However, one step process has higher carbon recovery, due to the less loss of carbons. It was demonstrated that the yield and HHV of bio-oil from direct catalytic algae with hydrothermal condition is higher than that from two independent processes.

  15. A study on naphtha catalytic reforming reactor simulation and analysis.

    Science.gov (United States)

    Liang, Ke-min; Guo, Hai-yan; Pan, Shi-wei

    2005-06-01

    A naphtha catalytic reforming unit with four reactors in series is analyzed. A physical model is proposed to describe the catalytic reforming radial flow reactor. Kinetics and thermodynamics equations are selected to describe the naphtha catalytic reforming reactions characteristics based on idealizing the complex naphtha mixture by representing the paraffin, naphthene, and aromatic groups by single compounds. The simulation results based above models agree very well with actual operation unit data.

  16. A study on naphtha catalytic reforming reactor simulation and analysis

    OpenAIRE

    Liang, Ke-min; Guo, Hai-yan; Pan, Shi-wei

    2005-01-01

    A naphtha catalytic reforming unit with four reactors in series is analyzed. A physical model is proposed to describe the catalytic reforming radial flow reactor. Kinetics and thermodynamics equations are selected to describe the naphtha catalytic reforming reactions characteristics based on idealizing the complex naphtha mixture by representing the paraffin, naphthene, and aromatic groups by single compounds. The simulation results based above models agree very well with actual operation uni...

  17. Including lateral interactions into microkinetic models of catalytic reactions

    DEFF Research Database (Denmark)

    Hellman, Anders; Honkala, Johanna Karoliina

    2007-01-01

    In many catalytic reactions lateral interactions between adsorbates are believed to have a strong influence on the reaction rates. We apply a microkinetic model to explore the effect of lateral interactions and how to efficiently take them into account in a simple catalytic reaction. Three differ...... different approximations are investigated: site, mean-field, and quasichemical approximations. The obtained results are compared to accurate Monte Carlo numbers. In the end, we apply the approximations to a real catalytic reaction, namely, ammonia synthesis....

  18. Kinetic and catalytic analysis of mesoporous Co3O4 on the oxidation of morin

    Science.gov (United States)

    Xaba, Morena. S.; Meijboom, Reinout

    2017-11-01

    Herein we report on the synthesis, characterization and catalytic evaluation of mesoporous cobalt oxides on the oxidation of morin. These mesoporous cobalt oxides were synthesized using an inverse surfactant micelle method, they are connected, well-defined with intra-particle voids. These materials were calcined to different final heating temperatures of 150, 250, 350, 450 and 550 °C, and each mesoporous cobalt oxide catalyst showed unique physical properties and catalytic behavior. Morin oxidation was used as a model reaction in the presence of hydrogen peroxide to evaluate the kinetic and catalytic activity of calcined mesoporous cobalt oxides. The adsorption-desorption equilibrium rate constants of morin and hydrogen peroxide were found to be inversely proportional to the crystallite size of the mesoporous cobalt oxide, and the characteristic path length in which the mass transfer takes place was found to be directly proportional to the crystallite size. The materials were characterized using powder X-Ray Diffraction (p-XRD), N2-sorption isotherms (BET), hydrogen temperature programmed reduction (H2-TPR) and High Resolution-Transmission Electron Microscopy (HR-TEM). UV-vis spectrophotometry was used to monitor the time-resolved absorbance of morin at λmax = 410 nm. The surface reaction in this system is described in terms of the well-established Langmuir-Hinshelwood model. The thermodynamic parameters, EA, ΔH#, ΔS# and ΔG# were calculated and catalyst recycling and reusability is demonstrated.

  19. Structural Insights into the Catalytic Active Site and Activity of Human Nit2/ω-Amidase

    Science.gov (United States)

    Chien, Chin-Hsiang; Gao, Quan-Ze; Cooper, Arthur J. L.; Lyu, Jyun-Hong; Sheu, Sheh-Yi

    2012-01-01

    Human nitrilase-like protein 2 (hNit2) is a putative tumor suppressor, recently identified as ω-amidase. hNit2/ω-amidase plays a crucial metabolic role by catalyzing the hydrolysis of α-ketoglutaramate (the α-keto analog of glutamine) and α-ketosuccinamate (the α-keto analog of asparagine), yielding α-ketoglutarate and oxaloacetate, respectively. Transamination between glutamine and α-keto-γ-methiolbutyrate closes the methionine salvage pathway. Thus, hNit2/ω-amidase links sulfur metabolism to the tricarboxylic acid cycle. To elucidate the catalytic specificity of hNit2/ω-amidase, we performed molecular dynamics simulations on the wild type enzyme and its mutants to investigate enzyme-substrate interactions. Binding free energies were computed to characterize factors contributing to the substrate specificity. The predictions resulting from these computations were verified by kinetic analyses and mutational studies. The activity of hNit2/ω-amidase was determined with α-ketoglutaramate and succinamate as substrates. We constructed three catalytic triad mutants (E43A, K112A, and C153A) and a mutant with a loop 116–128 deletion to validate the role of key residues and the 116–128 loop region in substrate binding and turnover. The molecular dynamics simulations successfully verified the experimental trends in the binding specificity of hNit2/ω-amidase toward various substrates. Our findings have revealed novel structural insights into the binding of substrates to hNit2/ω-amidase. A catalytic triad and the loop residues 116–128 of hNit2 play an essential role in supporting the stability of the enzyme-substrate complex, resulting in the generation of the catalytic products. These observations are predicted to be of benefit in the design of new inhibitors or activators for research involving cancer and hyperammonemic diseases. PMID:22674578

  20. Synthesis of platinum nanoparticles using seaweed Padina gymnospora and their catalytic activity as PVP/PtNPs nanocomposite towards biological applications.

    Science.gov (United States)

    Ramkumar, V Sri; Pugazhendhi, A; Prakash, S; Ahila, N K; Vinoj, G; Selvam, S; Kumar, G; Kannapiran, E; Rajendran, R Babu

    2017-08-01

    In the recent years, synthesis of nanomaterials using seaweeds and their diverse applications is escalating research in modern era. Among the noble metals, platinum nanoparticles (PtNPs) are of great importance owing to their catalytic property and less toxicity. The significance of this work is a simple one-step synthesis of PtNPs using aqueous extract of Indian brown seaweed Padina gymnospora and their catalytic activity with a polymer Polyvinylpyrrolidone (PVP) as PVP/PtNPs nanocomposite towards antimicrobial, haemolytic, cytotoxic (Artemia salina) and antioxidant properties. Fourier Transform Infrared (FT-IR) spectrum results showed diversified functional groups (biomoeities such as carbohydrates and proteins) present in the seaweed extract is responsible for the reduction of platinum ions (Pt + ) to PtNPs. The seaweed mediated PtNPs was characterized by UV-vis spectrophotometer, X-ray diffraction (XRD) pattern, Field Emission Scanning Electron Microscopy (FESEM) equipped with Energy Dispersive X-ray (EDX) spectroscopy and High Resolution Transmission Electron Microscopy (HRTEM) analysis. The synthesized PtNPs was found to be truncated octahedral in shape with the range of 5-50nm. Crystalline nature of the nanoparticles was evidenced by Selected Area Electron Diffraction (SAED) pattern with bright circular spots corresponding to (111), (200), (220) and (311) Bragg's reflection planes. The size of the PtNPs was further evidenced by Dynamic Light Scattering (DLS) analysis and it is originate to be stable at -22.5mV through Zeta Potential (ZP) analysis. The present study shows that the catalytic behavior of PtNPs as polymer/metal nanocomposite (PVP/PtNPs) preparation for an antibacterial activity against seven disease causing pathogenic bacterial strains with the maximum activity against Escherichia coli (15.6mm) followed by Lactococcus lactis (14.8mm) and Klebsiella pneumoniae (14.4mm). But no haemolytic activity was seen at their effective bactericidal

  1. Nanostructured Catalytic Reactors for Air Purification, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — This SBIR Phase I project proposes the development of lightweight compact nanostructured catalytic reactors for air purification from toxic gaseous organic...

  2. Nanostructured Catalytic Reactors for Air Purification, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — This SBIR Phase II project proposes the development of lightweight compact nanostructured catalytic reactors for air purification from toxic gaseous organic...

  3. Catalytically favorable surface patterns in Pt-Au nanoclusters

    KAUST Repository

    Mokkath, Junais Habeeb

    2013-01-01

    Motivated by recent experimental demonstrations of novel PtAu nanoparticles with highly enhanced catalytic properties, we present a systematic theoretical study that explores principal catalytic indicators as a function of the particle size and composition. We find that Pt electronic states in the vicinity of the Fermi level combined with a modified electron distribution in the nanoparticle due to Pt-to-Au charge transfer are the origin of the outstanding catalytic properties. From our model we deduce the catalytically favorable surface patterns that induce ensemble and ligand effects. © The Royal Society of Chemistry 2013.

  4. Microwave Catalytic Oxidation of Hydrocarbons in Aqueous Solutions

    National Research Council Canada - National Science Library

    Cha, Chang

    2003-01-01

    .... A sufficient amount of experimental work has been completed evaluating the performance of the microwave catalytic oxidation process and determining the effect of different operating parameters...

  5. Development of the Atomic-Resolution Environmental Transmission Electron Microscope

    DEFF Research Database (Denmark)

    Gai, Pratibha L.; Boyes, Edward D.; Yoshida, Kenta

    2016-01-01

    The development of the novel atomic-resolution environmental transmission electron microscope (atomic-resolution ETEM) for directly probing dynamic gas–solid reactions in situ at the atomic level under controlled reaction conditions consisting of gas environment and elevated temperatures is descr......The development of the novel atomic-resolution environmental transmission electron microscope (atomic-resolution ETEM) for directly probing dynamic gas–solid reactions in situ at the atomic level under controlled reaction conditions consisting of gas environment and elevated temperatures...... is used to study steels, graphene, nanowires, etc. In this chapter, the experimental setup of the microscope column and its peripherals are described....

  6. Dynamics and ligand-induced conformational changes in human prolyl oligopeptidase analyzed by hydrogen/deuterium exchange mass spectrometry.

    Science.gov (United States)

    Tsirigotaki, Alexandra; Elzen, Roos Van; Veken, Pieter Van Der; Lambeir, Anne-Marie; Economou, Anastassios

    2017-05-26

    Prolyl oligopeptidase (PREP) is conserved in many organisms across life. It is involved in numerous processes including brain function and neuropathology, that require more than its strict proteolytic role. It consists of a seven-bladed β-propeller juxtaposed to a catalytic α/β-hydrolase domain. The conformational dynamics of PREP involved in domain motions and the gating mechanism that allows substrate accessibility remain elusive. Here we used Hydrogen Deuterium eXchange Mass Spectrometry (HDX-MS) to derive the first near-residue resolution analysis of global PREP dynamics in the presence or absence of inhibitor bound in the active site. Clear roles are revealed for parts that would be critical for the activation mechanism. In the free state, the inter-domain interface is loose, providing access to the catalytic site. Inhibitor binding "locks" the two domains together exploiting prominent interactions between the loop of the first β-propeller blade and its proximal helix from the α/β-hydrolase domain. Loop A, thought to drive gating, is partially stabilized but remains flexible and dynamic. These findings provide a conformational guide for further dissection of the gating mechanism of PREP, that would impact drug development. Moreover, they offer a structural framework against which to study proteolysis-independent interactions with disordered proteins like α-synuclein involved in neurodegenerative disease.

  7. Study of catalytic phenomena in radiation chemistry

    International Nuclear Information System (INIS)

    Dran, J.C.

    1965-01-01

    Two phenomena have been studied: the action of γ rays from radio-cobalt on the adsorption and catalytic properties of ZnO and NiO in. relationship with the heterogeneous oxidation of CO, and the homogeneous catalysis by OsO 4 of the oxidation of various aqueous phase solutes by the same radiation. The prior irradiation of ZnO and of NiO does not modify their catalytic activity but generally increases the adsorption energy of -the gases CO and O 2 . The influence of the radiations appears to be connected with the presence of traces of water on ZnO and of an excess of oxygen on NiO. Osmium tetroxide which is not degraded by irradiation in acid solution, accelerates the radiolytic oxidation of certain compounds (Te IV , Pt 11 , As 111 ) in the presence of oxygen, as a result of its sensitizing effect on the oxidation by H 2 O 2 . In the case of phosphites on the other hand, OsO 4 has a protecting action under certain conditions of acidity and may suppress entirely the chain reaction which characterizes the oxidation of this solute byγ rays. A general mechanism is proposed for these phenomena. The rate constant for the OsO 4 + HO 2 reaction is calculated to be 5.7 x 10 5 l.mol -1 . sec -1 . (author) [fr

  8. Catalytic reactor for low-Btu fuels

    Science.gov (United States)

    Smith, Lance; Etemad, Shahrokh; Karim, Hasan; Pfefferle, William C.

    2009-04-21

    An improved catalytic reactor includes a housing having a plate positioned therein defining a first zone and a second zone, and a plurality of conduits fabricated from a heat conducting material and adapted for conducting a fluid therethrough. The conduits are positioned within the housing such that the conduit exterior surfaces and the housing interior surface within the second zone define a first flow path while the conduit interior surfaces define a second flow path through the second zone and not in fluid communication with the first flow path. The conduit exits define a second flow path exit, the conduit exits and the first flow path exit being proximately located and interspersed. The conduits define at least one expanded section that contacts adjacent conduits thereby spacing the conduits within the second zone and forming first flow path exit flow orifices having an aggregate exit area greater than a defined percent of the housing exit plane area. Lastly, at least a portion of the first flow path defines a catalytically active surface.

  9. Catalytic combustion in gas stoves - Phase II

    Energy Technology Data Exchange (ETDEWEB)

    Hjelm, Anna-Karin [CATATOR AB, Lund (Sweden)

    2003-06-01

    Several independent studies show that gas stoves to some degree contribute to the indoor emissions of NO{sub x} especially in situations were the ventilation flow is poor. The peak-NO{sub x} concentrations can reach several hundred ppb but the integral concentration seldom exceeds about 20 - 50 ppb, which corresponds to an indoor-outdoor ratio of about 1 - 2.5. Epidemiological studies indicate increasing problems with respiratory symptoms in sensitive people at concentrations as low as 15 ppb of NO{sub 2}. Consequently, the NO{sub x}-concentration in homes where gas stoves are used is high enough to cause health effects. However, in situations where the ventilation flow is high (utilisation of ventilation hoods) the NO{sub x}-emissions are not likely to cause any health problems. This study has been aimed at investigating the possibilities to reduce the NO{sub x} emissions from gas stoves by replacing the conventional flame combustion with catalytic combustion. The investigation is requested by Swedish Gas Center, and is a following-up work of an earlier conducted feasibility study presented in April-2002. The present investigation reports on the possibility to use cheap and simple retro-fit catalytic design suggestions for traditional gas stoves. Experiments have been conducted with both natural and town gas, and parameters such as emissions of NO{sub x}, CO and unburned fuel gas and thermal efficiency, etc, have been examined and are discussed. The results show that it is possible to reduce the NO{sub x} emissions up to 80% by a simple retro-fit installation, without decreasing the thermal efficiency of the cooking plate. The measured source strengths correspond to indoor NO{sub x} concentrations that are below or equal to the average outdoor concentration, implying that no additional detrimental health effects are probable. The drawback of the suggested installations is that the concentration of CO and in some cases also CH{sub 4} are increased in the flue gases

  10. Structured materials for catalytic and sensing applications

    Science.gov (United States)

    Hokenek, Selma

    The optical and chemical properties of the materials used in catalytic and sensing applications directly determine the characteristics of the resultant catalyst or sensor. It is well known that a catalyst needs to have high activity, selectivity, and stability to be viable in an industrial setting. The hydrogenation activity of palladium catalysts is known to be excellent, but the industrial applications are limited by the cost of obtaining catalyst in amounts large enough to make their use economical. As a result, alloying palladium with a cheaper, more widely available metal while maintaining the high catalytic activity seen in monometallic catalysts is, therefore, an attractive option. Similarly, the optical properties of nanoscale materials used for sensing must be attuned to their application. By adjusting the shape and composition of nanoparticles used in such applications, very fine changes can be made to the frequency of light that they absorb most efficiently. The design, synthesis, and characterization of (i) size controlled monometallic palladium nanoparticles for catalytic applications, (ii) nickel-palladium bimetallic nanoparticles and (iii) silver-palladium nanoparticles with applications in drug detection and biosensing through surface plasmon resonance, respectively, will be discussed. The composition, size, and shape of the nanoparticles formed were controlled through the use of wet chemistry techniques. After synthesis, the nanoparticles were analyzed using physical and chemical characterization techniques such as X-Ray Diffraction (XRD), Transmission Electron Microscopy (TEM), and Scanning Transmission Electron Microscopy- Energy-Dispersive Spectrometry (STEM-EDX). The Pd and Ni-Pd nanoparticles were then supported on silica for catalytic testing using mass spectrometry. The optical properties of the Ag-Pd nanoparticles in suspension were further investigated using ultraviolet-visible spectrometry (UV-Vis). Monometallic palladium particles have

  11. Thermal resolution specification in infrared scene projectors

    Science.gov (United States)

    LaVeigne, Joe; Franks, Greg; Danielson, Tom

    2015-05-01

    Infrared scene projectors (IRSPs) are a key part of performing dynamic testing of infrared (IR) imaging systems. Two important properties of an IRSP system are apparent temperature and thermal resolution. Infrared scene projector technology continues to progress, with several systems capable of producing high apparent temperatures currently available or under development. These systems use different emitter pixel technologies, including resistive arrays, digital micro-mirror devices (DMDs), liquid crystals and LEDs to produce dynamic infrared scenes. A common theme amongst these systems is the specification of the bit depth of the read-in integrated circuit (RIIC) or projector engine , as opposed to specifying the desired thermal resolution as a function of radiance (or apparent temperature). For IRSPs, producing an accurate simulation of a realistic scene or scenario may require simulating radiance values that range over multiple orders of magnitude. Under these conditions, the necessary resolution or "step size" at low temperature values may be much smaller than what is acceptable at very high temperature values. A single bit depth value specified at the RIIC, especially when combined with variable transfer functions between commanded input and radiance output, may not offer the best representation of a customer's desired radiance resolution. In this paper, we discuss some of the various factors that affect thermal resolution of a scene projector system, and propose some specification guidelines regarding thermal resolution to help better define the real needs of an IR scene projector system.

  12. Neutron diffraction studies for realtime leaching of catalytic Ni

    Science.gov (United States)

    Iles, Gail N.; Devred, François; Henry, Paul F.; Reinhart, Guillaume; Hansen, Thomas C.

    2014-07-01

    The leaching of Al from intermetallic samples of Nickel Aluminium alloys to form Raney-type nickel catalysts is widely used in the hydrogenation industry, however, little is known of the leaching process itself. In this study, the leaching of Al was measured in realtime, in situ, using the high-flux powder neutron diffractometer, D20, at the Institut Laue-Langevin. Despite the liberation of hydrogen and effervescent nature of the reaction the transformation of the dry powder phases into Raney-type Ni was determined. Samples produced by gas-atomisation were found to leach faster than those produced using the cast and crushed technique. Regardless of processing route of the precursor powder, the formation of spongy-Ni occurs almost immediately, while Ni2Al3 and NiAl3 continue to transform over longer periods of time. Small-angle scattering and broadening of the diffraction peaks is an evidence for the formation of the smaller Ni particles. Understanding the kinetics of the leaching process will allow industry to refine production of catalysts for optimum manufacturing time while knowledge of leaching dynamics of powders produced by different manufacturing techniques will allow further tailoring of catalytic materials.

  13. Neutron diffraction studies for realtime leaching of catalytic Ni

    International Nuclear Information System (INIS)

    Iles, Gail N.; Reinhart, Guillaume; Devred, François; Henry, Paul F.; Hansen, Thomas C.

    2014-01-01

    The leaching of Al from intermetallic samples of Nickel Aluminium alloys to form Raney-type nickel catalysts is widely used in the hydrogenation industry, however, little is known of the leaching process itself. In this study, the leaching of Al was measured in realtime, in situ, using the high-flux powder neutron diffractometer, D20, at the Institut Laue-Langevin. Despite the liberation of hydrogen and effervescent nature of the reaction the transformation of the dry powder phases into Raney-type Ni was determined. Samples produced by gas-atomisation were found to leach faster than those produced using the cast and crushed technique. Regardless of processing route of the precursor powder, the formation of spongy-Ni occurs almost immediately, while Ni 2 Al 3 and NiAl 3 continue to transform over longer periods of time. Small-angle scattering and broadening of the diffraction peaks is an evidence for the formation of the smaller Ni particles. Understanding the kinetics of the leaching process will allow industry to refine production of catalysts for optimum manufacturing time while knowledge of leaching dynamics of powders produced by different manufacturing techniques will allow further tailoring of catalytic materials

  14. Theoretical insights into catalytic mechanism of protein arginine methyltransferase 1.

    Directory of Open Access Journals (Sweden)

    Ruihan Zhang

    Full Text Available Protein arginine methyltransferase 1 (PRMT1, the major arginine asymmetric dimethylation enzyme in mammals, is emerging as a potential drug target for cancer and cardiovascular disease. Understanding the catalytic mechanism of PRMT1 will facilitate inhibitor design. However, detailed mechanisms of the methyl transfer process and substrate deprotonation of PRMT1 remain unclear. In this study, we present a theoretical study on PRMT1 catalyzed arginine dimethylation by employing molecular dynamics (MD simulation and quantum mechanics/molecular mechanics (QM/MM calculation. Ternary complex models, composed of PRMT1, peptide substrate, and S-adenosyl-methionine (AdoMet as cofactor, were constructed and verified by 30-ns MD simulation. The snapshots selected from the MD trajectory were applied for the QM/MM calculation. The typical SN2-favored transition states of the first and second methyl transfers were identified from the potential energy profile. Deprotonation of substrate arginine occurs immediately after methyl transfer, and the carboxylate group of E144 acts as proton acceptor. Furthermore, natural bond orbital analysis and electrostatic potential calculation showed that E144 facilitates the charge redistribution during the reaction and reduces the energy barrier. In this study, we propose the detailed mechanism of PRMT1-catalyzed asymmetric dimethylation, which increases insight on the small-molecule effectors design, and enables further investigations into the physiological function of this family.

  15. Neutron diffraction studies for realtime leaching of catalytic Ni.

    Science.gov (United States)

    Iles, Gail N; Devred, François; Henry, Paul F; Reinhart, Guillaume; Hansen, Thomas C

    2014-07-21

    The leaching of Al from intermetallic samples of Nickel Aluminium alloys to form Raney-type nickel catalysts is widely used in the hydrogenation industry, however, little is known of the leaching process itself. In this study, the leaching of Al was measured in realtime, in situ, using the high-flux powder neutron diffractometer, D20, at the Institut Laue-Langevin. Despite the liberation of hydrogen and effervescent nature of the reaction the transformation of the dry powder phases into Raney-type Ni was determined. Samples produced by gas-atomisation were found to leach faster than those produced using the cast and crushed technique. Regardless of processing route of the precursor powder, the formation of spongy-Ni occurs almost immediately, while Ni2Al3 and NiAl3 continue to transform over longer periods of time. Small-angle scattering and broadening of the diffraction peaks is an evidence for the formation of the smaller Ni particles. Understanding the kinetics of the leaching process will allow industry to refine production of catalysts for optimum manufacturing time while knowledge of leaching dynamics of powders produced by different manufacturing techniques will allow further tailoring of catalytic materials.

  16. Facile synthesis and catalytic properties of silver colloidal ...

    Indian Academy of Sciences (India)

    Administrator

    obtained with high dispersion (2–3 nm), which has high catalytic activity on reduction of 4-nitrobenzoic acid to 4-aminobenzoic acid. Keywords. Silver colloidal nanoparticles; SDBS; catalytic reduction; 4-nitrobenzoic acid. 1. Introduction. Silver colloidal nanoparticles (AgCNPs) have been studied extensively in catalysis ...

  17. Green synthesis and catalytic application of curcumin stabilized ...

    Indian Academy of Sciences (India)

    These c-AgNPs were used as catalysts in the catalytic reduction of p-nitrophenol to p-aminophenol. The c-AgNPs with narrower size distribution exhibited better catalytic activity as well as lower activation energy. Variation of apparent rate constant with the reactant concentration agreed with the Langmuir- Hinshelwood (LH) ...

  18. Microscale Synthesis of Chiral Alcohols via Asymmetric Catalytic Transfer Hydrogenation

    Science.gov (United States)

    Peeters, Christine M.; Deliever, Rik; De Vos, Dirk

    2009-01-01

    Synthesis of pure enantiomers is a key issue in industry, especially in areas connected to life sciences. Catalytic asymmetric synthesis has emerged as a powerful and practical tool. Here we describe an experiment on racemic reduction and asymmetric reduction via a catalytic hydrogen transfer process. Acetophenone and substituted acetophenones are…

  19. Magnetic, catalytic, EPR and electrochemical studies on binuclear ...

    Indian Academy of Sciences (India)

    Unknown

    prepared. Spectral, catalytic, magnetic, EPR and electrochemical studies have been carried out. A catecholase activity study indicates that only HL1 complexes have efficient catalytic activity due to a less sterically hindered methyl group and enhanced planarity (larger –2J values) with respect to the oxidation of 3 ...

  20. Catalytic synthesis of ammonia using vibrationally excited nitrogen molecules

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Henriksen, Niels Engholm; Billing, Gert D.

    1992-01-01

    The dissociation of nitrogen is the rate-limiting step in the catalytic synthesis of ammonia. Theoretical calculations have shown that the dissociative sticking probability of molecular nitrogen on catalytic active metal surfaces is enhanced by orders of magnitude when the molecules...