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Sample records for catalytic dynamic resolution

  1. Catalytic reaction dynamics in inhomogeneous networks.

    Science.gov (United States)

    Watanabe, Akitomo; Yakubo, Kousuke

    2014-05-01

    Biochemical reactions in a cell can be modeled by a catalytic reaction network (CRN). It has been reported that catalytic chain reactions occur intermittently in the CRN with a homogeneous random-graph topology and its avalanche-size distribution obeys a power law with the exponent 4/3 [A. Awazu and K. Kaneko, Phys. Rev. E 80, 010902(R) (2009)]. This fact indicates that the catalytic reaction dynamics in homogeneous CRNs exhibits self-organized criticality (SOC). Structures of actual CRNs are, however, known to be highly inhomogeneous. We study the influence of various types of inhomogeneities found in real-world metabolic networks on the universality class of SOC. Our numerical results clarify that SOC keeps its universality class even for networks possessing structural inhomogeneities such as the scale-free property, community structures, and degree correlations. In contrast, if the CRN has inhomogeneous catalytic functionality, the universality class of SOC depends on how widely distributed the number of reaction paths catalyzed by a single chemical species is. PMID:25353843

  2. 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.

  3. Coordinated DNA dynamics during the human telomerase catalytic cycle

    OpenAIRE

    Joseph W. Parks; Stone, Michael D.

    2014-01-01

    The human telomerase reverse transcriptase (hTERT) utilizes a template within the integral RNA subunit (hTR) to direct extension of telomeres. Telomerase exhibits repeat addition processivity (RAP) and must therefore translocate the nascent DNA product into a new RNA:DNA hybrid register to prime each round of telomere repeat synthesis. Here we use single-molecule FRET and nuclease protection assays to monitor telomere DNA structure and dynamics during the telomerase catalytic cycle. DNA trans...

  4. Coupling between catalytic loop motions and enzyme global dynamics.

    Directory of Open Access Journals (Sweden)

    Zeynep Kurkcuoglu

    Full Text Available Catalytic loop motions facilitate substrate recognition and binding in many enzymes. While these motions appear to be highly flexible, their functional significance suggests that structure-encoded preferences may play a role in selecting particular mechanisms of motions. We performed an extensive study on a set of enzymes to assess whether the collective/global dynamics, as predicted by elastic network models (ENMs, facilitates or even defines the local motions undergone by functional loops. Our dataset includes a total of 117 crystal structures for ten enzymes of different sizes and oligomerization states. Each enzyme contains a specific functional/catalytic loop (10-21 residues long that closes over the active site during catalysis. Principal component analysis (PCA of the available crystal structures (including apo and ligand-bound forms for each enzyme revealed the dominant conformational changes taking place in these loops upon substrate binding. These experimentally observed loop reconfigurations are shown to be predominantly driven by energetically favored modes of motion intrinsically accessible to the enzyme in the absence of its substrate. The analysis suggests that robust global modes cooperatively defined by the overall enzyme architecture also entail local components that assist in suitable opening/closure of the catalytic loop over the active site.

  5. Coordinated DNA dynamics during the human telomerase catalytic cycle

    Science.gov (United States)

    Parks, Joseph W.; Stone, Michael D.

    2014-06-01

    The human telomerase reverse transcriptase (hTERT) utilizes a template within the integral RNA subunit (hTR) to direct extension of telomeres. Telomerase exhibits repeat addition processivity (RAP) and must therefore translocate the nascent DNA product into a new RNA:DNA hybrid register to prime each round of telomere repeat synthesis. Here, we use single-molecule FRET and nuclease protection assays to monitor telomere DNA structure and dynamics during the telomerase catalytic cycle. DNA translocation during RAP proceeds through a previously uncharacterized kinetic substep during which the 3‧-end of the DNA substrate base pairs downstream within the hTR template. The rate constant for DNA primer realignment reveals this step is not rate limiting for RAP, suggesting a second slow conformational change repositions the RNA:DNA hybrid into the telomerase active site and drives the extrusion of the 5‧-end of the DNA primer out of the enzyme complex.

  6. Detectors for high resolution dynamic pet

    International Nuclear Information System (INIS)

    This report reviews the motivation for high spatial resolution in dynamic positron emission tomography of the head and the technical problems in realizing this objective. We present recent progress in using small silicon photodiodes to measure the energy deposited by 511 keV photons in small BGO crystals with an energy resolution of 9.4% full-width at half-maximum. In conjunction with a suitable phototube coupled to a group of crystals, the photodiode signal to noise ratio is sufficient for the identification of individual crystals both for conventional and time-of-flight positron tomography

  7. Dynamic kinetic resolution process employing haloalkane dehalogenase

    OpenAIRE

    Westerbeek, Alja; Szymanski, Wiktor; Feringa, Ben L.; Janssen, Dick B.

    2011-01-01

    The first dynamic kinetic resolution process with a haloalkane dehalogenase is described, allowing the efficient preparation of enantiopure alpha-hydroxyarnides from racemic alpha-bromoamides. A simple Membrane reactor is used to separate the enzyme from the nonsoluble, polymer based, and metal-free racemizing agent. A model substrate, N-pheny1-2-bromopropionamide, was converted to (S)-N-phenyl-2-hydroxypropionamide either with 63% yield and 95% e.e or with 78% yield and 88% e.e.

  8. 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.......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....

  9. A quartz-based micro catalytic methane sensor by high resolution screen printing

    International Nuclear Information System (INIS)

    A micro catalytic methane sensor was proposed and fabricated on a bulk fused quartz substrate using a high resolution screen printing technique for the first time, with reduced power consumption and optimized sensitivity. The sensor was designed by the finite element method and quartz was chosen as the substrate material and alumina support with optimized dimensions. Fabrication of the sensor consisted of two MEMS processes, lift-off and high resolution screen printing, with the advantages of high yield and uniformity. When the sensor’s regional working temperature changes from 250 °C to 470 °C, its sensitivity increases, as well as the power consumption. The highest sensitivity can reach 1.52 mV/% CH4. A temperature of 300 °C was chosen as the optimized working temperature, and the sensor’s sensitivity, power consumption, nonlinearity and response time are 0.77 mV/% CH4, 415 mW, 2.6%, and 35 s, respectively. This simple, but highly uniform fabrication process and the reliable performance of this sensor may lead to wide applications for methane detection. (paper)

  10. Crystal structure of the catalytic subunit of protein kinase CK2 from Zea mays at 2.1 A resolution

    DEFF Research Database (Denmark)

    Niefind, K; Guerra, B; Pinna, L A;

    1998-01-01

    CK2alpha is the catalytic subunit of protein kinase CK2, an acidophilic and constitutively active eukaryotic Ser/Thr kinase involved in cell proliferation. A crystal structure, at 2.1 A resolution, of recombinant maize CK2alpha (rmCK2alpha) in the presence of ATP and Mg2+, shows the enzyme in an ...

  11. Designing novel synthetic enzyme-like structures with inducible dynamic catalytic properties

    OpenAIRE

    Cheung, Michelle Lillian

    2012-01-01

    Over the past three decades considerable efforts have been made to create synthetic versions of enzymes, sometimes called synzymes. Most have failed, and the few so-called successes are at best only marginal exhibiting properties that can barely be described as catalytic. While these synthetic nano-structures look similar to the enzyme active site, they do not have the unique mechanical or dynamic catalytic properties to transform a substrate molecule into the desired product molecule with tu...

  12. Catalytic properties and dynamic behaviour of uranium complexes

    International Nuclear Information System (INIS)

    The catalytic properties of organometallic uranium III and IV compounds in solution as well as reaction mechanisms are studied. The structure in solution of CpUCl3L2 (L=THF, HMPA, OPPh3, 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 1H and 31P 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(AlH4)3 is synthetized. This compound catalyses the hydroalumination of olefins by LiAlH4 with a very good anti-Markovnikov regioselectivity. A simple mechanism for this reaction is suggested. The reactions of the organoaluminates products with several reactants (D2O, I2, CH2O, 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

  13. Historical high-resolution dynamic sea level variations

    Science.gov (United States)

    Brunnabend, Sandra-Esther; Dijkstra, Henk A.; Kliphuis, Michael; van Werkhoven, Ben; Bal, Henri E.; Maassen, Jason; van Meersbergen, Maarten; Seinstra, Frank

    2014-05-01

    To investigate future changes in the dynamics of the ocean and therefore in dynamic sea level, ocean models need to be able to adequately represent oceanic dynamical processes. Therefore, resolving ocean eddies and representing boundary currents is of major importance. In this study, we investigate historical variations in dynamical sea surface height using the strongly eddying global version of the Parallel Ocean Program (POP). First, differences in high and low-resolution ocean model results (0.1 vs. 1.0 degree) were analyzed using a climatological atmospheric forcing dataset. Second, we forced the high-resolution model by atmospheric conditions over the period from 1950 to 2000 that are derived from a simulation using the ECHAM5-OM1 model (within the ESSENCE project, see www.knmi.nl/~sterl/Essence/). In general, the large-scale ocean fields of the POP model simulation agree well with those of the low-resolution ocean model (MPI-OM) results. Variations occur due to the different models used and, especially, due to the capability of the high-resolution POP model to resolve eddies. A comparison of high-resolution ocean model results with in-situ measurements, such as dynamic topography provided by altimetry, and salinity and temperature provided by the WOA2013, also show good agreement.

  14. Structure and dynamics of a primordial catalytic fold generated by in vitro evolution

    OpenAIRE

    Chao, Fa-An; Morelli, Aleardo; Haugner, John C.; Churchfield, Lewis; Hagmann, Leonardo N.; Shi, Lei; Masterson, Larry R.; Sarangi, Ritimukta; Veglia, Gianluigi; Seelig, Burckhard

    2012-01-01

    Engineering functional protein scaffolds capable of carrying out chemical catalysis is a major challenge in enzyme design. Starting from a non-catalytic protein scaffold, we recently generated a novel RNA ligase by in vitro directed evolution. This artificial enzyme lost its original fold and adopted an entirely novel structure with dramatically enhanced conformational dynamics, demonstrating that a primordial fold with suitable flexibility is sufficient to carry out enzymatic function.

  15. 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...... new, highly detailed maps that uncover the interactions of all constituents, accurately and in a temporal manner. One of the hardest networks to understand, but also one of the most interesting ones, is the human social network. How do humans interact, form friendships, and spread information? And how...... are we all affected by an ever changing network structure? Answering these questions will enrich our understanding of ourselves, our organizations, and our societies. Yet, mapping the dynamics of social networks has traditionally been an arduous undertaking. Today, however, it is possible to use...

  16. Dynamics and mechanisms of catalytic processes and hot chemistry. Final report, March 1, 1972-October 31, 1984

    International Nuclear Information System (INIS)

    General areas of research addressed are recoil chemistry of halogens, tritium, and sulfur, radiotracer methods for studies of chemical dynamics, thermal and photochemistry of sulfur dioxide, and photochemistry and photoassistance in catalytic systems

  17. Alternate conformations observed in catalytic serine of Bacillus subtilis lipase determined at 1.3 A resolution.

    Science.gov (United States)

    Kawasaki, Kosei; Kondo, Hidemasa; Suzuki, Mamoru; Ohgiya, Satoru; Tsuda, Sakae

    2002-07-01

    Bacillus subtilis extracellular lipase (BsL) has an exceptionally low molecular weight (19.4 kDa) for a member of the lipase family. A crystallographic study was performed on BsL in order to design and produce mutant BsL that will be more suitable for industrial uses based on analysis of the three-dimensional structure. Recently, the crystal structure of BsL has been determined at 1.5 A resolution [van Pouderoyen et al. (2001). J. Mol. Biol. 309, 215-226]. In the present study, a new crystal form of BsL which provides diffraction data to higher resolution was obtained and its structure was determined at 1.3 A using the MAD method. It was found that the active-site residue Ser77 has alternate side-chain conformations. The O(gamma) atom of the first conformer forms a hydrogen bond to the N(epsilon) atom of His155, a member of the catalytic triad. In contrast, the second conformer is constructed with a hydrogen bond to the side-chain atom of the adjacent His76. These two conformers presumably correspond to the active and inactive states, respectively. Similar alternate conformations in the catalytic serine residue have been observed in Fusarium solani cutinase determined at 1.0 A resolution and Penicillium purpurogenum acetylxylan esterase at 0.9 A resolution. In addition, a glycerol molecule, which was used as a cryoprotectant, is found to be located in the active site. On the basis of these results, a model for substrate binding in the reaction-intermediate state of BsL is proposed. PMID:12077437

  18. Toward resolving the catalytic mechanism of dihydrofolate reductase using neutron and ultrahigh-resolution X-ray crystallography [Neutron and ultrahigh resolution X-ray crystallography reveals water as the proton donor in the catalytic mechanism of dihydrofolate reductase

    International Nuclear Information System (INIS)

    Dihydrofolate reductase (DHFR) catalyzes the NADPH-dependent reduction of dihydrofolate (DHF) to tetrahydrofolate (THF). An important step in the mechanism involves proton donation to the N5 atom of DHF. The inability to determine the protonation states of active site residues and substrate has led to the lack of consensus on a catalytic mechanism. To resolve this ambiguity, we conducted neutron and ultrahigh resolution X-ray crystallographic studies of the pseudo-Michaelis ternary complex of DHFR with folate and NADP+ from E. coli. The neutron data were collected to 2.0 Å resolution using a 3.6 mm3 crystal with the quasi-Laue technique, and the structure reveals that the N3 atom of folate is protonated while Asp27 is negatively charged. Previous mechanisms have proposed a keto-to-enol tautomerization of the substrate to facilitate protonation of the N5 atom. The structure supports the existence of the keto tautomer due to protonation of the N3 atom, suggesting tautomerization is unnecessary for catalysis. In the 1.05 Å resolution X-ray structure of the ternary complex, conformational disorder of the Met20 side chain is coupled to electron density for a partially occupied water within hydrogen-bonding distance of the N5 atom of folate; this suggests direct protonation of substrate by solvent. We propose a catalytic mechanism for DHFR that involves stabilization of the keto tautomer of the substrate, elevation of the pKa of the N5 atom of DHF by Asp27, and protonation of N5 by water whose access to the active site is gated by fluctuation of the Met20 side chain even though the Met-20 loop is closed

  19. Dynamic Modeling and Simulation of a Commercial Naphtha Catalytic Reforming Process

    Institute of Scientific and Technical Information of China (English)

    胡永有; 徐巍华; 侯卫锋; 苏宏业; 褚健

    2005-01-01

    A first principles-based dynamic model for a continuous catalyst regeneration (CCR) platforming process, the UOP commercial naphtha catalytic reforming process, is developed in this paper. The lumping details of the naphtha feed and reaction scheme of the reaction model are given. The process model is composed of the reforming reaction model with catalyst deactivation, the furnace model and the separator model, which is capable of capturing the major dynamics that occurs in this process system. Dynamic simulations are performed based on Gear numerical algorithm and method of lines (MOL), a numerical technique dealing with partial differential equations (PDEs). The results of simulation are also presented. Dynamic responses caused by disturbances in the process system can be correctly predicted through simulations.

  20. Conserved water-mediated H-bonding dynamics of catalytic Asn 175 in plant thiol protease

    Indian Academy of Sciences (India)

    Tapas K Nandi; Hridoy R Bairagya; Bishnu P Mukhopadhyay; K Sekar; Dipankar Sukul; Asim K Bera

    2009-03-01

    The role of invariant water molecules in the activity of plant cysteine protease is ubiquitous in nature. On analysing the 11 different Protein DataBank (PDB) structures of plant thiol proteases, the two invariant water molecules W1 and W2 (W220 and W222 in the template 1PPN structure) were observed to form H-bonds with the Ob atom of Asn 175. 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 H-bonding of the water molecule at the W1 invariant site better stabilizes the Asn residue at the active site of the catalytic triad.

  1. 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.

  2. 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.

  3. Designing Novel Synthetic Enzyme-Like Structures with Inducible Dynamic Catalytic Properties

    Science.gov (United States)

    Cheung, Michelle Lillian

    Over the past three decades considerable efforts have been made to create synthetic versions of enzymes, sometimes called synzymes. Most have failed, and the few so-called successes are at best only marginal exhibiting properties that can barely be described as catalytic. While these synthetic nano-structures look similar to the enzyme active site, they do not have the unique mechanical or dynamic catalytic properties to transform a substrate molecule into the desired product molecule with turnover capability. In our study, a series of synzymes that mimics the active catalytic site of proteases which utilizes serine/hydroxyl, cysteine/sulfhydryl, histidine/imidazole and aspartate/carboxyl groups were designed and fabricated. The acetylation and the deacylation kinetics of the synzyme peptides were studied through molecular modeling and UV/Vis spectrophotometry. The intramolecular interactions of synzyme residues were measured with proton NMR. These synzymes were shown to be able to hydrolyze p-nitrophenyl acetate esters and acetic anhydride. Synzymes with phenylalanines between the cysteine and histidine yield a significantly higher deacylation rate, suggesting that the large bulky R-groups of phenylalanine bends the backbone of the synzyme, thus bringing the cysteine thiol group and the histidine imidazole group closer for acetyl exchange. When oscillating pulse electric field was applied to the synzymes, an increase in acetylation rate is observed, suggesting the possibility that PEF treatment aids the electroconformation change of the synzyme during the catalysis process, which in turn increased its deacylation ability and turnover rate.

  4. Molecular dynamics study of the stability of a carbon nanotube atop a catalytic nanoparticle

    OpenAIRE

    Verkhovtsev, Alexey V.; Schramm, Stefan; Solov'yov, Andrey V.

    2014-01-01

    The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms and the icosahedral Ni$_{309}$ cluster. An explicit set of constant-temperature simulations is performed in order to cover a broad temperature range from 400 to 1200 K, at which a successful growth of carbon nanotubes has been achieved experimentally by mea...

  5. Low temperature dynamic characteristics of a three-way catalytic converter

    Energy Technology Data Exchange (ETDEWEB)

    Balenovic, M.; Backx, A.C.P.M. [Technische Univ. Eindhoven (Netherlands). Dept. of Electrical Engineering; Harmsen, J.M.A.; Hoebink, J.H.B.J. [Technische Univ. Eindhoven (Netherlands). Lab. of Chemical Reactor Engineering

    2001-07-01

    A mathematical model of a three-way catalytic converter based on a detailed chemical kinetic model has been created mainly to analyze the converter's dynamic behavior at low temperatures. The light-off process of the converter is analyzed in detail. Competition of species for empty noble metal surface determines the light-off characteristic, as inhibition processes increase light-off temperatures of some exhaust gas components in the complete exhaust mixture. Perturbations of the exhaust gas mixture around stoichiometry can in certain conditions decrease the effect of inhibition and lower the light-off temperature for some exhaust components. (orig.)

  6. Low temperature dynamic characteristics of a three-way catalytic converter

    Energy Technology Data Exchange (ETDEWEB)

    Balenovic, M.; Backx, A.C.P.M. [Eindhoven University of Technology (Netherlands). Dept. of Electrical Engineering; Harmsen, J.M.A.; Hoebink, J.H.B.J. [Eindhoven University of Technology (Netherlands). Laboratory of Chemical Reactor Engineering

    2001-07-01

    A mathematical model of a three-way catalytic converter based on a detailed chemical kinetic model has been created mainly to analyze the converter's dynamic behavior at low temperatures. The light-off process of the converter is analyzed in detail. Competition of species for empty noble metal surface determines the light-off characteristic, as inhibition processes increase light-off temperatures of some exhaust gas components in the complete exhaust mixture. Perturbations of the exhaust gas mixture around stoichiometry can in certain conditions decrease the effect of inhibition and lower the light-off temperature for some exhaust components. (author)

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

    International Nuclear Information System (INIS)

    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

  8. 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.

  9. SpaciMS: spatial and temporal operando resolution of reactions within catalytic monoliths

    Energy Technology Data Exchange (ETDEWEB)

    Sa, Jacinto [Queen' s University, Belfast; Fernandes, Daniel [University of Aveiro, Portugal; Aiouache, Farid [Queen' s University, Belfast; Goguet, Alexandre [Queen' s University, Belfast; Hardacdre, Christopher [Queen' s University, Belfast; Lundie, David [Hiden Analytical Ltd; Naeem, Wasif [Queen' s University, Belfast; Partridge Jr, William P [ORNL; Stere, Cristina [Queen' s University, Belfast

    2010-01-01

    Monolithic catalysts are widely used as structured catalysts, especially in the abatement of pollutants. Probing what happens inside these monoliths during operation is, therefore, vital for modelling and prediction of the catalyst behavior. SpaciMS is a spatially resolved capillary-inlet mass spectroscopy system allowing for the generation of spatially resolved maps of the reactions within monoliths. In this study SpaciMS results combined with 3D CFD modelling demonstrate that SpaciMS is a highly sensitive and minimally invasive technique that can provide reaction maps as well as catalytic temporal behavior. Herein we illustrate this by examining kinetic oscillations during a CO oxidation reaction over a Pt/Rh on alumina catalyst supported on a cordierite monolith. These oscillations were only observed within the monolith by SpaciMS between 30 and 90% CO conversion. Equivalent experiments performed in a plug-flow reactor using this catalyst in a crushed form over a similar range of reaction conditions did not display any oscillations demonstrating the importance of intra monolith analysis. This work demonstrates that the SpaciMS offers an accurate and comprehensive picture of structured catalysts under operation.

  10. High-resolution dynamic speech imaging with deformation estimation.

    Science.gov (United States)

    Maojing Fu; Barlaz, Marissa S; Shosted, Ryan K; Zhi-Pei Liang; Sutton, Bradley P

    2015-08-01

    Dynamic speech magnetic resonance imaging (DSMRI) is a promising technique for visualizing articulatory motion in real time. However, many existing applications of DSMRI have been limited by slow imaging speed and the lack of quantitative motion analysis. In this paper, we present a novel DS-MRI technique to simultaneously estimate dynamic image sequence of speech and the associated deformation field. Extending on our previous Partial Separability (PS) model-based methods, the proposed technique visualizes both speech motion and deformation with a spatial resolution of 2.2 × 2.2 mm(2) and a nominal frame rate of 100 fps. Also, the technique enables direct analysis of articulatory motion through the deformation fields. Effectiveness of the method is systematically examined via in vivo experiments. Utilizing the obtained high-resolution images and deformation fields, we also performed a phonetics study on Brazilian Portuguese to show the method's practical utility. PMID:26736572

  11. Name Resolution by Rewriting in Dynamic Networks of Mobile Entities

    Czech Academy of Sciences Publication Activity Database

    van Leeuwen, J.; Wiedermann, Jiří

    Berlin: Springer, 2011 - (Calude, C.; Rozenberg, G.; Salomaa, A.), s. 215-227. (Lecture Notes in Computer Science. 6570). ISBN 978-3-642-19390-3 R&D Projects: GA ČR GAP202/10/1333 Institutional research plan: CEZ:AV0Z10300504 Keywords : name resolution * dynamic networks of mobile entities * zero configuration protocols Subject RIV: IN - Informatics, Computer Science

  12. 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.

  13. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Shamim, Tariq [Department of Mechanical Engineering, The University of Michigan-Dearborn, Dearborn, MI 48128-2406 (United States)

    2008-11-15

    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. (author)

  15. Dynamical downscaling inter-comparison for high resolution climate reconstruction

    Science.gov (United States)

    Ferreira, J.; Rocha, A.; Castanheira, J. M.; Carvalho, A. C.

    2012-04-01

    In the scope of the project: "High-resolution Rainfall EroSivity analysis and fORecasTing - RESORT", an evaluation of various methods of dynamic downscaling is presented. The methods evaluated range from the classic method of nesting a regional model results in a global model, in this case the ECMWF reanalysis, to more recently proposed methods, which consist in using Newtonian relaxation methods in order to nudge the results of the regional model to the reanalysis. The method with better results involves using a system of variational data assimilation to incorporate observational data with results from the regional model. The climatology of a simulation of 5 years using this method is tested against observations on mainland Portugal and the ocean in the area of the Portuguese Continental Shelf, which shows that the method developed is suitable for the reconstruction of high resolution climate over continental Portugal.

  16. Millisecond dynamics in glutaredoxin during catalytic turnover is dependent on substrate binding and absent in the resting states

    DEFF Research Database (Denmark)

    Jensen, Kristine Steen; Winther, Jakob R; Teilum, Kaare

    2011-01-01

    time scale of catalytic turnover were not observed for the enzyme in the resting states, implying that alternative conformers do not accumulate to significant concentrations. These results infer that the turnover rate in glutaredoxin is governed by formation of a productive enzyme-substrate encounter......Conformational dynamics is important for enzyme function. Which motions of enzymes determine catalytic efficiency and whether the same motions are important for all enzymes, however, are not well understood. Here we address conformational dynamics in glutaredoxin during catalytic turnover with a...... tuned to exchange on the millisecond time scale. The conformational changes of the protein backbone during catalysis were followed by (15)N nuclear spin relaxation dispersion experiments. A conformational transition that is well described by a two-state process with an exchange rate corresponding to the...

  17. Catalytic Mechanism of Perosamine N-Acetyltransferase Revealed by High-Resolution X-ray Crystallographic Studies and Kinetic Analyses

    Energy Technology Data Exchange (ETDEWEB)

    Thoden, James B.; Reinhardt, Laurie A.; Cook, Paul D.; Menden, Patrick; Cleland, W.W.; Holden, Hazel M. (UW); (Mount Union); (UW-MED)

    2012-09-17

    N-Acetylperosamine is an unusual dideoxysugar found in the O-antigens of some Gram-negative bacteria, including the pathogenic Escherichia coli strain O157:H7. The last step in its biosynthesis is catalyzed by PerB, an N-acetyltransferase belonging to the left-handed {beta}-helix superfamily of proteins. Here we describe a combined structural and functional investigation of PerB from Caulobacter crescentus. For this study, three structures were determined to 1.0 {angstrom} resolution or better: the enzyme in complex with CoA and GDP-perosamine, the protein with bound CoA and GDP-N-acetylperosamine, and the enzyme containing a tetrahedral transition state mimic bound in the active site. Each subunit of the trimeric enzyme folds into two distinct regions. The N-terminal domain is globular and dominated by a six-stranded mainly parallel {beta}-sheet. It provides most of the interactions between the protein and GDP-perosamine. The C-terminal domain consists of a left-handed {beta}-helix, which has nearly seven turns. This region provides the scaffold for CoA binding. On the basis of these high-resolution structures, site-directed mutant proteins were constructed to test the roles of His 141 and Asp 142 in the catalytic mechanism. Kinetic data and pH-rate profiles are indicative of His 141 serving as a general base. In addition, the backbone amide group of Gly 159 provides an oxyanion hole for stabilization of the tetrahedral transition state. The pH-rate profiles are also consistent with the GDP-linked amino sugar substrate entering the active site in its unprotonated form. Finally, for this investigation, we show that PerB can accept GDP-3-deoxyperosamine as an alternative substrate, thus representing the production of a novel trideoxysugar.

  18. Observing gas-catalyst dynamics at atomic resolution and single-atom sensitivity.

    Science.gov (United States)

    Helveg, S; Kisielowski, C F; Jinschek, J R; Specht, P; Yuan, G; Frei, H

    2015-01-01

    Transmission electron microscopy (TEM) has become an indispensable technique for studying heterogeneous catalysts. In particular, advancements of aberration-corrected electron optics and data acquisition schemes have made TEM capable of delivering images of catalysts with sub-Ångström resolution and single-atom sensitivity. Parallel developments of differentially pumped electron microscopes and of gas cells enable in situ observations of catalysts during the exposure to reactive gas environments at pressures of up to atmospheric levels and temperatures of up to several hundred centigrade. Here, we outline how to take advantage of the emerging state-of-the-art instrumentation and methodologies to study surface structures and dynamics to improve the understanding of structure-sensitive catalytic functionality. The concept of using low electron dose-rates in TEM in conjunction with in-line holography and aberration-correction at low voltage (80 kV) is introduced to allow maintaining atomic resolution and sensitivity during in situ observations of catalysts. Benefits are illustrated by exit wave reconstructions of TEM images of a nanocrystalline Co3O4 catalyst material acquired in situ during their exposure to either a reducing or oxidizing gas environment. PMID:25245867

  19. 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.

  20. Gas-Phase Molecular Dynamics: High Resolution Spectroscopy and Collision Dynamics of Transient Species

    Energy Technology Data Exchange (ETDEWEB)

    Hall,G.E.; Sears, T.J.

    2009-04-03

    This research is carried out as part of the Gas-Phase Molecular Dynamics program in the Chemistry Department at Brookhaven National Laboratory. High-resolution spectroscopy, augmented by theoretical and computational methods, is used to investigate the structure and collision dynamics of chemical intermediates in the elementary gas-phase reactions involved in combustion chemistry. Applications and methods development are equally important experimental components of this work.

  1. Super-Resolution of Dynamic Scenes Using Sampling Rate Diversity.

    Science.gov (United States)

    Salem, Faisal; Yagle, Andrew E

    2016-08-01

    In earlier work, we proposed a super-resolution (SR) method that required the availability of two low resolution (LR) sequences corresponding to two different sampling rates, where images from one sequence were used as a basis to represent the polyphase components (PPCs) of the high resolution (HR) image, while the other LR sequences provided the reference LR image (to be super-resolved). The (simple) algorithm implemented by Salem and Yagle is only applicable when the scene is static. In this paper, we recast our approach to SR as a two-stage example-based algorithm to process dynamic scenes. We employ feature selection to create, from the LR frames, local LR dictionaries to represent PPCs of HR patches. To enforce sparsity, we implement Gaussian generative models as an efficient alternative to L1-norm minimization. Estimation errors are further reduced using what we refer to as the anchors, which are based on the relationship between PPCs corresponding to different sampling rates. In the second stage, we revert to simple single frame SR (applied to each frame), using HR dictionaries extracted from the super-resolved sequence of the previous stage. The second stage is thus a reiteration of the sparsity coding scheme, using only one LR sequence, and without involving PPCs. The ability of the modified algorithm to super-resolve challenging LR sequences reintroduces sampling rate diversity as a prerequisite of robust multiframe SR. PMID:27249832

  2. Docking and molecular dynamics simulations studies of human protein kinase catalytic subunit alpha with antagonist

    Directory of Open Access Journals (Sweden)

    S. Sandeep

    2012-02-01

    Full Text Available Background: Cyclic adenosine monophosphate (cAMP dependent protein kinase A plays major role in cell signalling to undergo many cellular functions. Over expression of extracellular cAMP dependent protein kinase catalytic subunit alpha (PRKACA causes severe tumorgenesis in prostate. Thus, computer aided high throughput virtual screening and molecular dynamics simulations studies were implemented to identify the potent leads for human PRKACA.Methods: The human PRKACA crystal structure was optimized in Maestro v9.2. Fifteen recently published PRKACA inhibitors were selected for compiling 5388 structural analogs from Ligand.Info database, these were pre- pared using LigPrep. Molecular docking from lesser to higher stringency towards minor steric classes was applied subsequently to the prepared ligand dataset into PRKACA active site using Glide v5.7. Molecular dynamics simulation studies were done using Desmond v3.0 to predict the activity of PRKACA-leptosidin complex.Results: Twenty lead molecules were identified. Lead-1 was observed to have relatively the least docking score compared to the identified lead molecules and 15 published inhibitors. The PRKACA- leptosidin complex deciphered that leptosidin blocked the active site residues Thr-51, Glu-121, Val- 123, Glu-127 and Thr-183 directly through intermolecular hydrogen bonds. In molecular dynamics simulations, trajectory analysis also showed existence of water bridges between PRKACA and leptosidin.Conclusions: Docking and molecular dynamics studies revealed the better binding interaction of leptosidin with PRKACA. Leptosidin is having the better pharmacological properties thus it could be a futuristic perspective chemical compound for prostate cancer therapy.

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

    OpenAIRE

    Stoetzel, Jan; Frahm, Ronald; Kimmerle, Bertram; Nachtegaal, Maarten; Grunwaldt, Jan-Dierk

    2012-01-01

    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 investigated using spatially and time-resolved in situ quick scanning X-ray absorption spectroscopy with online mass spectrometry. The dynamic methane conversion oscillated between an inactive state, where...

  4. Molecular dynamics study of the stability of a carbon nanotube atop a catalytic nanoparticle

    CERN Document Server

    Verkhovtsev, Alexey V; Solov'yov, Andrey V

    2014-01-01

    The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms and the icosahedral Ni$_{309}$ cluster. An explicit set of constant-temperature simulations is performed in order to cover a broad temperature range from 400 to 1200 K, at which a successful growth of carbon nanotubes has been achieved experimentally by means of chemical vapor deposition. The stability of the system depending on parameters of the involved interatomic interactions is analyzed. It is demonstrated that different scenarios of the nanotube dynamics atop the nanoparticle are possible depending on the parameters of the Ni-C potential. When the interaction is weak the nanotube is stable and resembles its highly symmetric structure, while an increase of the interaction energy leads to the abrupt collapse of the nanotube in the initial stage of simulation. In order t...

  5. Molecular dynamics study of the stability of a carbon nanotube atop a catalytic nanoparticle

    Science.gov (United States)

    Verkhovtsev, Alexey V.; Schramm, Stefan; Solov'yov, Andrey V.

    2014-09-01

    The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the (12,0) nanotube consisting of 720 carbon atoms and the icosahedral Ni309 cluster. An explicit set of constant-temperature simulations is performed in order to cover a broad temperature range from 400 to 1200 K, at which a successful growth of carbon nanotubes has been achieved experimentally by means of chemical vapor deposition. The stability of the system depending on parameters of the involved interatomic interactions is analyzed. It is demonstrated that different scenarios of the nanotube dynamics atop the nanoparticle are possible depending on the parameters of the Ni-C potential. When the interaction is weak the nanotube is stable and resembles its highly symmetric structure, while an increase of the interaction energy leads to the abrupt collapse of the nanotube in the initial stage of simulation. In order to validate the parameters of the Ni-C interaction utilized in the simulations, DFT calculations of the potential energy surface for carbon-nickel compounds are performed. The calculated dissociation energy of the Ni-C bond is in good agreement with the values, which correspond to the case of a stable and not deformed nanotube simulated within the MD approach.

  6. Cryoelectron Microscopy Structure of the DNA-dependent Protein Kinase Catalytic Subunit (DNA-PKcs) at Subnanometer Resolution Reveals α-Helices and Insight into DNA Binding

    OpenAIRE

    Williams, Dewight R.; Lee, Kyung-Jong; Shi, Jian; Chen, David J.; Stewart, Phoebe L

    2008-01-01

    The DNA-dependent protein kinase catalytic subunit (DNA-PKcs) regulates the non-homologous end joining pathway for repair of double-stranded DNA breaks. Here we present a 7Å resolution structure of DNA-PKcs determined by cryoEM single particle reconstruction. This structure is composed of density rods throughout the molecule indicative of α-helices and reveals new structural features not observed in lower resolution EM structures. Docking of homology models into the DNA-PKcs structure demonst...

  7. High resolution dynamical mapping of social interactions with active RFID

    CERN Document Server

    Barrat, Alain; Colizza, Vittoria; Pinton, Jean-Francois; Broeck, Wouter Van den; Vespignani, Alessandro

    2008-01-01

    In this paper we present an experimental framework to gather data on face-to-face social interactions between individuals, with a high spatial and temporal resolution. We use active Radio Frequency Identification (RFID) devices that assess contacts with one another by exchanging low-power radio packets. When individuals wear the beacons as a badge, a persistent radio contact between the RFID devices can be used as a proxy for a social interaction between individuals. We present the results of a pilot study %recently performed during a conference, and a subsequent preliminary data analysis, that provides an assessment of our method and highlights its versatility and applicability in many areas concerned with human dynamics.

  8. High Resolution Observations and Modeling of Dynamic Fibrils

    CERN Document Server

    De Pontieu, B; van der Voort, L R; Van Noort, M; Carlsson, M

    2006-01-01

    We present unprecedented high resolution H-alpha observations, obtained with the Swedish 1-m Solar Telescope, that, for the first time, spatially and temporally resolve dynamic fibrils in active regions on the Sun. These jet-like features are similar to mottles or spicules in quiet Sun. We find that most of these fibrils follow almost perfect parabolic paths in their ascent and descent. We measure the properties of the parabolic paths taken by 257 fibrils, and present an overview of the deceleration, maximum velocity, maximum length and duration, as well as their widths and the thickness of a bright ring that often occurs above dynamic fibrils. We find that the observed deceleration of the projected path is typically only a fraction of solar gravity, and incompatible with a ballistic path at solar gravity. We report on significant differences of fibril properties between those occurring above a dense plage region, and those above a less dense plage region where the magnetic field seems more inclined from the ...

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

    Energy Technology Data Exchange (ETDEWEB)

    Shamim, T. [Michigan-Dearborn Univ., Dearborn, MI (United states). Dept. of Mechanical Engineering

    2007-07-01

    Automotive catalytic converters that reduce engine exhaust emissions are subject to transient conditions during a typical driving cycle. These conditions arise from changes in driving mode, the hysteresis and flow lags of the feedback control system, and result in fluctuations of air-fuel, exhaust gas flow rates and temperatures. The catalyst performance is also highly influenced by the oxygen storage capacity (OSC). This paper examined the influence of OSC on the catalyst dynamic behavior. The transient conditions were simulated by considering the catalyst subjected to temporal modulation in air-fuel ratio, exhaust gas composition and temperature. The paper presented the mathematical formulation including the development of governing equations. The governing equations were developed by considering the conservation of mass, energy and chemical species. It also presented the results and discussed the effect of sinusoidal modulation in the air-fuel ratio as well as the effect of sinusoidal modulation in exhaust composition. It was concluded that the presence of the OSC sensitivity influenced its response to the imposed modulation. The specific effect was dependent on the operating conditions and the type of the imposed modulations. 10 refs., 1 tab., 3 figs.

  10. Determination of optimum rotational speed of heterogeneous catalytic reactor using computational fluid dynamic

    Directory of Open Access Journals (Sweden)

    Rungrote Kokoo

    2008-09-01

    Full Text Available Solid suspension in a stirrer tank reactor is relevant in many chemical process industries. For a heterogeneous catalyticreactor, the degree of solid suspension is a crucial parameter in the design and scaling-up processes. The suspension of solid catalysts at a minimum impeller speed can reduce the operating cost of processes. To ensure optimum conditions for suspension, a 3D simulation technique by Computational Fluid Dynamic (CFD was used to study flow characteristics in a heterogeneous catalytic reactor. A case study of a 200 milliliter cylindrical reactor was modeled together with equipped parts, i.e. a sampling port, 2 baffles, one thermocouple and a mechanical stirrer. The results show that the total velocity increases from the impeller’s center to the impeller’s tip and decreases from the impeller’s tip to the side wall of the reactor. The vertical velocity at the bottom of the impellers directs flow upward while the velocity at the top directs flow downward. These simulations provide a good preview of solid suspension without doing experiments. It is recommended that the vertical velocity at thebottom of the reactor is in the range between minimum fluidization velocity and terminal velocity to ensure solid suspension inthe system.

  11. Gas-Phase Molecular Dynamics: High Resolution Spectroscopy and Collision Dynamics of Transient Species

    Energy Technology Data Exchange (ETDEWEB)

    Hall, G.E.

    2011-05-31

    This research is carried out as part of the Gas-Phase Molecular Dynamics program in the Chemistry Department at Brookhaven National Laboratory. Chemical intermediates in the elementary gas-phase reactions involved in combustion chemistry are investigated by high resolution spectroscopic tools. Production, reaction, and energy transfer processes are investigated by transient, double resonance, polarization and saturation spectroscopies, with an emphasis on technique development and connection with theory, as well as specific molecular properties.

  12. Gas-Phase Molecular Dynamics: High Resolution Spectroscopy and Collision Dynamics of Transient Species

    Energy Technology Data Exchange (ETDEWEB)

    Hall G. E.; Goncharov, V.

    2012-05-29

    This research is carried out as part of the Gas-Phase Molecular Dynamics program in the Chemistry Department at Brookhaven National Laboratory. Chemical intermediates in the elementary gas-phase reactions involved in combustion chemistry are investigated by high resolution spectroscopic tools. Production, reaction, and energy transfer processes are investigated by transient, double resonance, polarization and saturation spectroscopies, with an emphasis on technique development and connection with theory, as well as specific molecular properties.

  13. 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.

  14. 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)

    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 F1 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 F1–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

  15. First-Principles Molecular Dynamics Studies of Organometallic Complexes and Homogeneous Catalytic Processes.

    Science.gov (United States)

    Vidossich, Pietro; Lledós, Agustí; Ujaque, Gregori

    2016-06-21

    Computational chemistry is a valuable aid to complement experimental studies of organometallic systems and their reactivity. It allows probing mechanistic hypotheses and investigating molecular structures, shedding light on the behavior and properties of molecular assemblies at the atomic scale. When approaching a chemical problem, the computational chemist has to decide on the theoretical approach needed to describe electron/nuclear interactions and the composition of the model used to approximate the actual system. Both factors determine the reliability of the modeling study. The community dedicated much effort to developing and improving the performance and accuracy of theoretical approaches for electronic structure calculations, on which the description of (inter)atomic interactions rely. Here, the importance of the model system used in computational studies is highlighted through examples from our recent research focused on organometallic systems and homogeneous catalytic processes. We show how the inclusion of explicit solvent allows the characterization of molecular events that would otherwise not be accessible in reduced model systems (clusters). These include the stabilization of nascent charged fragments via microscopic solvation (notably, hydrogen bonding), transfer of charge (protons) between distant fragments mediated by solvent molecules, and solvent coordination to unsaturated metal centers. Furthermore, when weak interactions are involved, we show how conformational and solvation properties of organometallic complexes are also affected by the explicit inclusion of solvent molecules. Such extended model systems may be treated under periodic boundary conditions, thus removing the cluster/continuum (or vacuum) boundary, and require a statistical mechanics simulation technique to sample the accessible configurational space. First-principles molecular dynamics, in which atomic forces are computed from electronic structure calculations (namely, density

  16. Dynamic interplay between catalytic and lectin domains of GalNAc-transferases modulates protein O-glycosylation

    Science.gov (United States)

    Lira-Navarrete, Erandi; de Las Rivas, Matilde; Compañón, Ismael; Pallarés, María Carmen; Kong, Yun; Iglesias-Fernández, Javier; Bernardes, Gonçalo J. L.; Peregrina, Jesús M.; Rovira, Carme; Bernadó, Pau; Bruscolini, Pierpaolo; Clausen, Henrik; Lostao, Anabel; Corzana, Francisco; Hurtado-Guerrero, Ramon

    2015-05-01

    Protein O-glycosylation is controlled by polypeptide GalNAc-transferases (GalNAc-Ts) that uniquely feature both a catalytic and lectin domain. The underlying molecular basis of how the lectin domains of GalNAc-Ts contribute to glycopeptide specificity and catalysis remains unclear. Here we present the first crystal structures of complexes of GalNAc-T2 with glycopeptides that together with enhanced sampling molecular dynamics simulations demonstrate a cooperative mechanism by which the lectin domain enables free acceptor sites binding of glycopeptides into the catalytic domain. Atomic force microscopy and small-angle X-ray scattering experiments further reveal a dynamic conformational landscape of GalNAc-T2 and a prominent role of compact structures that are both required for efficient catalysis. Our model indicates that the activity profile of GalNAc-T2 is dictated by conformational heterogeneity and relies on a flexible linker located between the catalytic and the lectin domains. Our results also shed light on how GalNAc-Ts generate dense decoration of proteins with O-glycans.

  17. 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

  18. High resolution difference schemes for compressible gas dynamics

    International Nuclear Information System (INIS)

    The advantages and disadvantages of four new high-resolution difference schemes, namely the von Neumann-Richtmyer, Godunovs, MUSCL and Glimms, for mathematically representing physical conditions in compressible gas flows are compared

  19. Catalytically powered dynamic assembly of rod-shaped nanomotors and passive tracer particles

    OpenAIRE

    Wang, Wei; Duan, Wentao; Sen, Ayusman; Mallouk, Thomas E.

    2013-01-01

    Microscale catalyst particles suspended in fluids can convert the energy of chemical reactions that occur on their surfaces to movement. Collections of particles undergoing powered motion exhibit behavior that mimics living microparticles such as bacteria: swarming, predator–prey interactions, and chemotaxis. These behaviors originate from pairwise interactions of particles that so far have not been measured or understood. In this article, short-range attractive interactions of catalytic nano...

  20. 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.

  1. Flow Field Measurement in Catalytic Converter Comparison with Computational Fluid Dynamics Analyses

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, Seoungchool; Jang, Sungkuk [Halla Univ., Wonju (Korea, Republic of)

    2014-03-15

    The efficiency of a catalytic converter depends on the flow distribution across a system's chemically active substrate. If irregularities or non-uniform flow patterns exist, the system's conversion efficiency decreases, whereas the manufacturing cost increases. Therefore, it is important to analyze the internal flow of a catalytic converter. In this study, flow pattern measurements along the minor axis were recorded at the mid and exit planes of a ceramic honeycomb catalytic converter at flow rates of 37.8 ι/s and 94.4 ι/s. Flow distributions of the measurement plans were compared with an automotive company's computed velocity profiles. Measurements along the minor axis showed uneven velocity profiles. The υ-velocity components between the honeycomb bricks were small but somewhat erratic opposite the intake side of the converter, however, they became flatter in measurements recorded near the intake entrance. For almost all velocity values, the computer model suggested velocities greater than the measured values.

  2. 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. PMID:24669967

  3. 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.

  4. Modelling of an SCR catalytic converter for diesel exhaust after treatment: Dynamic effects at low temperature

    Energy Technology Data Exchange (ETDEWEB)

    Tronconi, Enrico; Nova, Isabella; Ciardelli, Cristian [Dipartimento di Chimica, Materiali e Ingegneria Chimica ' G. Natta' , Politecnico di Milano, P.zza L. Da Vinci 32, 20133 Milano (Italy); Chatterjee, Daniel; Bandl-Konrad, Brigitte; Burkhardt, Thomas [DaimlerChrysler AG Abteilung RBP/C, HPC: 096-E220, D-70546 Stuttgart (Germany)

    2005-08-15

    As part of a fundamental and applied work on the development of an unsteady mathematical model of the NH{sub 3}-selective catalytic reduction (SCR) process for design and control of integrated after-treatment systems of heavy-duty engines, we present herein a transient kinetic analysis of the standard SCR NO+NH{sub 3} system which provides new insight in the catalytic kinetics and mechanism prevailing at low temperatures. Based on kinetic runs performed over a commercial powdered V{sub 2}O{sub 5}-WO{sub 3}-TiO{sub 2} catalyst in the 175-450{sup o}C T-range feeding NH{sub 3} and NO (1000ppm) in the presence of H{sub 2}O (1-10%, v/v) and O{sub 2} (2-6%, v/v), an original dual-site modified redox rate law is derived which effectively accounts for NH{sub 3} inhibition effects observed during transient reactive experiments at T<250{sup o}C. We also demonstrate that implementation of the novel modified redox kinetics into a fully predictive 1D+1D model of SCR monolith reactors can significantly improve simulations of SCR transient runs at different scales, including engine test bench experiments over full-scale SCR honeycomb catalysts.

  5. 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

    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...... 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...

  6. Briefly Bound to Activate: Transient Binding of a Second Catalytic Magnesium Activates the Structure and Dynamics of CDK2 Kinase for Catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Bao, Zhao Qin; Jacobsen, Douglas M.; Young, Matthew A. (Michigan-Med)

    2014-10-02

    We have determined high-resolution crystal structures of a CDK2/Cyclin A transition state complex bound to ADP, substrate peptide, and MgF{sub 3}{sup -}. Compared to previous structures of active CDK2, the catalytic subunit of the kinase adopts a more closed conformation around the active site and now allows observation of a second Mg{sup 2+} ion in the active site. Coupled with a strong [Mg{sup 2+}] effect on in vitro kinase activity, the structures suggest that the transient binding of the second Mg{sup 2+} ion is necessary to achieve maximum rate enhancement of the chemical reaction, and Mg{sup 2+} concentration could represent an important regulator of CDK2 activity in vivo. Molecular dynamics simulations illustrate how the simultaneous binding of substrate peptide, ATP, and two Mg{sup 2+} ions is able to induce a more rigid and closed organization of the active site that functions to orient the phosphates, stabilize the buildup of negative charge, and shield the subsequently activated {gamma}-phosphate from solvent.

  7. Ab initio molecular dynamics simulations for the role of hydrogen in catalytic reactions of furfural on Pd(111)

    Science.gov (United States)

    Xue, Wenhua; Dang, Hongli; Liu, Yingdi; Jentoft, Friederike; Resasco, Daniel; Wang, Sanwu

    2014-03-01

    In the study of catalytic reactions of biomass, furfural conversion over metal catalysts with the presence of hydrogen has attracted wide attention. We report ab initio molecular dynamics simulations for furfural and hydrogen on the Pd(111) surface at finite temperatures. The simulations demonstrate that the presence of hydrogen is important in promoting furfural conversion. In particular, hydrogen molecules dissociate rapidly on the Pd(111) surface. As a result of such dissociation, atomic hydrogen participates in the reactions with furfural. The simulations also provide detailed information about the possible reactions of hydrogen with furfural. Supported by DOE (DE-SC0004600). This research used the supercomputer resources of the XSEDE, the NERSC Center, and the Tandy Supercomputing Center.

  8. High resolution imaging of dynamic surface processes from the ISS

    Science.gov (United States)

    Donnellan, A.; Green, J. J.; De Jong, E. M.; Knight, R.; Bills, B.; Arrowsmith, R.

    Spaceborne persistent multi-angle imaging allows staring at selected targets during an orbit pass. From its vantage point on the International Space Station (ISS) a persistent Earth imaging telescope would provide hundreds of high-resolution images simultaneously. Observations could be in visible and SWIR bands as it stares at a scene of interest. These images provide rich multi-angle stereo views enabling understanding of rapidly changing Earth features with many applications to Earth science and disaster response. Current academic state-of-the-art is driven by single images taken with a near nadir view. Persistent imaging could address NASA's goal of understanding how and why the Earth's environment is changing, and could be used for forecasting and mitigating the effects of natural disasters. Specifically such a mission could be used to answer the questions: 1) How are Earth's vulnerable systems reflecting changes in climate? and 2) What processes and features characterize the magnitude and extent of disasters? A mission would meet geomorphologists' requirements observing changing features such as landslides, earthquakes, floods, volcanoes, and glaciers.

  9. 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

  10. Improved ambiguity resolution for URTK with dynamic atmosphere constraints

    Science.gov (United States)

    Tang, Weiming; Liu, Wenjian; Zou, Xuan; Li, Zongnan; Chen, Liang; Deng, Chenlong; Shi, Chuang

    2016-06-01

    Raw observation processing method with prior knowledge of ionospheric delay could strengthen the ambiguity resolution (AR), but it does not make full use of the relatively longer wavelength of wide-lane (WL) observation. Furthermore, the accuracy of calculated atmospheric delays from the regional augmentation information has quite different in quality, while the atmospheric constraint used in the current methods is usually set to an empirical value. A proper constraint, which matches the accuracy of calculated atmospheric delays, can most effectively compensate the residual systematic biases caused by large inter-station distances. Therefore, the standard deviation of the residual atmospheric parameters should be fine-tuned. This paper presents an atmosphere-constrained AR method for undifferenced network RTK (URTK) rover, whose ambiguities are sequentially fixed according to their wavelengths. Furthermore, this research systematically analyzes the residual atmospheric error and finds that it mainly varies along the positional relationship between the rover and the chosen reference stations. More importantly, its ionospheric part of certain location will also be cyclically influenced every day. Therefore, the standard deviation of residual ionospheric error can be modeled by a daily repeated cosine or other functions with the help of data one day before, and applied by rovers as pseudo-observation. With the data collected at 29 stations from a continuously operating reference station network in Guangdong Province (GDCORS) in China, the efficiency of the proposed approach is confirmed by improving the success and error rates of AR for 10-20 % compared to that of the WL-L1-IF one, as well as making much better positioning accuracy.

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

    Czech Academy of Sciences Publication Activity Database

    Krasovská, Maryna V.; Šefčíková, Jana; Walter, Nils G.; Šponer, Jiří

    Jackson, 2005. s. 91. [14th Conference on Current Trends in Computational Chemistry 2005. 04.11.2005-05.11.2005, Jackson] Institutional research plan: CEZ:AV0Z50040507 Keywords : molecular dynamics simulations Subject RIV: BO - Biophysics

  12. Examination of the sensitivity to resolution and to the interaction between dynamics and parameterizations in high resolution CAM5

    Science.gov (United States)

    Williamson, David

    2014-05-01

    We consider the sensitivity of persistent CAM5 biases to horizontal, vertical and temporal (time step) resolution. We also consider the sensitivity of the interaction between the dynamical core and the parameterization suite, and between the components of the suite to changes in resolution and to changes in the components themselves. We illustrate these sensitivities by considering the biases in the Tropical Eastern Pacific where the model precipitation is too strong and the precipitable water is too large. The same behaviors occur elsewhere. These biases increase with increasing horizontal resolution but are not affected by increased vertical resolution. In addition to these mean biases, at high resolution (0.25 degree) standard CAM5.2 produces erroneous slowly propagating, strong, small scale precipitation events lasting several days. Such events do not occur at lower resolution (1 degree). The sensitivity of these events has been commonly attributed to increased horizontal resolution. We show that they are primarily due to temporal resolution, with horizontal resolution playing only a secondary role. They can be avoided by making assumed time scales in the parameterizations consistent with the time step. These events, however, are not responsible for the mean precipitation bias. We demonstrate via short forecasts and examination of conditionally averaged heat and water budgets that the mean biases are due to a strong local interaction between the dynamics and the parameterizations which occurs on a very fast time scale. We identify the cause of this interaction by introducing idealized modifications to parameterized heating which shift a fraction of the parameterized heating to higher elevation more consistent with observed Q1 profiles. Unfortunately we have not yet successfully modified the parameterizations themselves to create such heating profiles, and perhaps we cannot with the CAM5.2 parameterization suite. Eliminating the bias is difficult because of

  13. Polymer dynamics, fluorescence correlation spectroscopy, and the limits of optical resolution

    CERN Document Server

    Enderlein, Joerg

    2012-01-01

    In recent years, fluorescence correlation spectroscopy has been increasingly applied for the study of polymer dynamics on the nanometer scale. The core idea is to extract, from a measured autocorrelation curve, an effective mean-square displacement function that contains information about the underlying conformational dynamics. The paper presents a fundamental study of the applicability of fluorescence correlation spectroscopy for the investigation of nanoscale conformational and diffusional dynamics. We find that fluorescence correlation spectroscopy cannot reliably elucidate processes on length scales much smaller than the resolution limit of the optics used and that its improper use can yield spurious results for the observed dynamics.

  14. Resolution and Dynamical Core Dependence of Atmospheric River Frequency in Global Model Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Hagos, Samson M.; Leung, Lai-Yung R.; Yang, Qing; Zhao, Chun; Lu, Jian

    2015-04-01

    This study examines the sensitivity of atmospheric river (AR) frequency simulated by a global model with different grid resolutions and dynamical cores. Analysis is performed on aquaplanet simulations using version 4 of Community Atmosphere Model (CAM4) at 240, 120, 60 and 30 km model resolutions each with the Model for Prediction Across Scales (MPAS) and High-Order Methods Modeling Environment (HOMME) dynamical cores. The frequency of AR events decreases with model resolution and the HOMME dynamical core produces more AR events than MPAS. Comparing the frequencies determined using absolute and percentile thresholds of large-scale conditions used to define an AR, model sensitivity is found to be related to the overall sensitivity of sub-tropical westerlies, atmospheric precipitable water content and profile and to a lesser extent on extra-tropical Rossby wave activity to model resolution and dynamical core. Real world simulations using MPAS at 120 km and 30 km grid resolutions also exhibit a decrease of AR frequency with increasing resolution over southern East Pacific, but there difference is smaller over northern East Pacific. This inter-hemispheric difference is related to the enhancement of convection in over the tropics with increased resolution. This anomalous convection sets off Rossby wave patterns that weaken the subtropical westerlies over southern East Pacific but have relatively little effect on those over northern East Pacific. In comparison to NCEP2 reanalysis, MPAS real world simulations are found to underestimate AR frequencies at both resolutions likely because of their climatologically drier sub-tropics and poleward shifted jets. This study highlights the important links between model climatology of large-scale conditions and extremes.

  15. The dynamic range of ultra-high-resolution cryogenic gamma-ray spectrometers

    International Nuclear Information System (INIS)

    We are developing high-resolution cryogenic gamma-ray spectrometers for nuclear science and non-proliferation applications. The gamma-ray detectors are composed of a bulk superconducting Sn foil absorber attached to a multilayer Mo/Cu transition-edge sensor (TES). The energy resolution of a detector with a 1x1x0.25 mm3 Sn absorber is 50-90 eV FWHM for γ-rays up to 100 keV, and it decreases for larger absorbers. Here, we present the detector performance for different absorber volumes, and discuss the trade-offs between energy resolution and dynamic range

  16. The Dynamic Range of Ultra-High Resolution Cryogenic Gamma-ray Spectrometers

    International Nuclear Information System (INIS)

    We are developing high-resolution cryogenic gamma-ray spectrometers for nuclear science and non-proliferation applications. The gamma-ray detectors are composed of a bulk superconducting Sn foil absorber attached to multilayer Mo/Cu transition-edge sensors (TES). The energy resolution achieved with a 1 x 1 x 0.25 mm3 Sn absorber is 50 -90eV for γ-rays up to 100 keV and it decreases for large absorber sizes. We discuss the trade-offs between energy resolution and dynamic range, as well as development of TES arrays for higher count rates and better sensitivity

  17. Determination of optimum rotational speed of heterogeneous catalytic reactor using computational fluid dynamic

    OpenAIRE

    Rungrote Kokoo; Phavanee Narataruksa; Karn Pana-Suppamassadu; Sabaithip Tungkamani

    2008-01-01

    Solid suspension in a stirrer tank reactor is relevant in many chemical process industries. For a heterogeneous catalyticreactor, the degree of solid suspension is a crucial parameter in the design and scaling-up processes. The suspension of solid catalysts at a minimum impeller speed can reduce the operating cost of processes. To ensure optimum conditions for suspension, a 3D simulation technique by Computational Fluid Dynamic (CFD) was used to study flow characteristics in a heterogeneous c...

  18. 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.

  19. Computational fluid dynamics simulation of ethanol steam reforming in catalytic wall microchannels

    OpenAIRE

    Uriz, I.; Arzamendi, G.; López, E.; Llorca Piqué, Jordi; Gandía, L.M.

    2011-01-01

    A three-dimensional computational fluid dynamics (CFD) simulation study of the ethanol steam reforming (ESR) in microreactors with square channels has been carried out. A phenomenological kinetic model describing the ESR on a Co3O4–ZnO catalyst has been established and implemented in the CFD codes. This model includes the ethanol dehydrogenation to acetaldehyde, ethanol decomposition to CO and CH4, acetaldehyde steam reforming to H2 and CO2 and water–gas shift as the reactions des...

  20. 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

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

    International Nuclear Information System (INIS)

    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

  2. Analysis of using magneto-hydro-dynamic pump for the platinum recovery from spent auto catalytic converters

    Directory of Open Access Journals (Sweden)

    A. Fornalczyk

    2012-12-01

    Full Text Available Purpose: Applying the catalytic converters allow to eliminate the compounds harmful to the environment. Typical catalytic converter is built from the metallic or ceramic carrier with porous structure covered with the PGM metals especially platinum, palladium and rhodium. The content of these metals is on average about 2 grams. Catalytic converters have limited life time, and then they are scrapped. The necessity of waste disposal and very high prices of PGM metals are the reason why recovery of PGM metals from used auto catalytic converters has become more and more profitable.Design/methodology/approach: This work presents method of PGM metals recovery from auto catalytic converters by means of solving them in the liquid metal. Liquid metal is put in motion using magneto-hydrodynamic pump, and then the PGM metals are eluted from channels of the used auto catalytic converters.Findings: All over the world the used auto catalytic converters are preceded by the use of pyrometallurgical, hydrometallurgical or mixed methods. Each method has some disadvantages. Pyrometallurgical methods need to use units which assure the necessary temperature. This is as expensive as energy consuming. Applying hydrometallurgical methods involve danger of creating many waste solutions which are harmful to the natural environment.Practical implications: The way PGM metals are recovered from used auto catalytic converters by their dissolution in the liquid rotating metal allows to increase concentration of PGM metals in the solution by means of applying the same metal collector to flush other catalytic collectors. Motion of the metal essentially shorten the time of PGM metals elution from catalytic converters; whereas the flow of liquid metal in closed cycle limits the unfavorable influence of the process on the environment.Originality/value: Method presented in this article is an innovative method and has never been applied. Additionally it is protected by a patent.

  3. Investigation of Catalytic Loop Structure, Dynamics and Function Relationship of Yersinia Protein Tyrosine Phosphatase by Temperature-Jump Relaxation Spectroscopy and X-ray Structural Determination

    OpenAIRE

    Ke, Shan; Ho, Meng-Chiao; Zhadin, Nickolay; Deng, Hua; Callender, Robert

    2012-01-01

    Yersinia Protein Tyrosine Phosphatase (YopH) is the most efficient enzyme amongst all PTPases and YopH is hyperactive compared to human PTPases, interferes with mammalian cellular pathways to achieve the pathogenicity of Yersinia. Two properties related to the catalytic loop structure differences have been proposed to affect its dynamics and enzyme efficiency. One is the ability of the loop to form stabilizing interactions to bound ligand after loop closure, which has long been recognized. In...

  4. Molecular dynamics study of Xe bubble re-solution in UO2

    International Nuclear Information System (INIS)

    Graphical abstract: Display Omitted Highlights: ► The re-solution process of Xe atoms from intragranular bubbles was studied. ► Re-solution due to primary knock-on atom (PKA) and thermal spike (TS) was considered. ► The analysis shows that TS are much more effective at re-solution than are PKAs. ► The number of re-solved atoms by TS is independent of the bubble size and pressure. - Abstract: 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 (<50 keV), the collision cascades caused by a single fast moving primary knock-on atom (PKA) were studied. The higher energy range (up to 100 MeV total energy, but limited to an effective linear deposited energy between 10 and 40 keV/nm) was studied by the thermal spike method. The studies shed light on the atomic scale processes at play for fission gas resolution in nuclear fuel. The present atomic scale 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.

  5. Temporal dynamics of motivation-cognitive control interactions revealed by high-resolution pupillometry

    OpenAIRE

    Kimberly Sarah Chiew; Braver, Todd S.

    2013-01-01

    Motivational manipulations, such as the presence of performance-contingent reward incentives, can have substantial influences on cognitive control. Previous evidence suggests that reward incentives may enhance cognitive performance specifically through increased preparatory, or proactive, control processes. The present study examined reward influences on cognitive control dynamics in the AX-Continuous Performance Task (AX-CPT), using high-resolution pupillometry. In the AX-CPT, contextual cue...

  6. Origin of enantioselectivity in benzotetramisole-catalyzed dynamic kinetic resolution of azlactones.

    Science.gov (United States)

    Liu, Peng; Yang, Xing; Birman, Vladimir B; Houk, K N

    2012-07-01

    Density functional theory (DFT) calculations were performed to investigate the origins of enantioselectivity in benzotetramisole (BTM)-catalyzed dynamic kinetic resolution of azlactones. The transition states of the fast-reacting enantiomer are stabilized by electrostatic interactions between the amide carbonyl group and the acetate anion bound to the nucleophile. The chiral BTM catalyst confines the conformation of the α-carbon and the facial selectivity of the nucleophilic attack to promote such electrostatic attractions. PMID:22686505

  7. Mechanism of adenylate kinase. Is there a relationship between local substrate dynamics, local binding energy, and the catalytic mechanism?

    International Nuclear Information System (INIS)

    Adenylyl (β,γ-methylene)diphosphonic acid (AMPPCP) labeled with deuterium at the adenine ring ([8-2H]AMPPCP) and at the β,γ-methylene group (AMPPCD2P), as well as adenosine 5'-monophosphate labeled at the adenine ring ([8-2H]AMP), was synthesized and used for deuterium nuclear magnetic resonance (NMR) determination of effective correlation times (τc) of the free nucleotide and the complexes with adenylate kinase (AK). Extensive and rigorous control experiments and theoretical analysis were performed to justify the validity of the experimental approaches, particularly the fast exchange condition, and the reliability of the τc values obtained. For the free nucleotide, the results suggest that the phosphonate group of free AMPPCP possesses appreciable local mobility relative to the adenine ring and that complexation with Mg2+ greatly reduced such a local mobility. These results suggest that the adenine ring of substrates is rigidly bound in all cases, that the phosphonate chain of AMPPCP possesses considerable local mobility, and that Mg2+ reduces such local mobility but does not totally immobilize it. The results suggest that no general correlation exists between the local rigidity of portions of a bound substrate and the corresponding (ground state) local binding energy contributed by these portions. The authors have found that the Ki values for the mixture, the Δ isomer, and the Λ isomer of CrATP are 16, 11, and 20 μM, respectively, which suggest that ground-state binding by AK is stereochemically permissive. The results of both problems fully support the conclusion that the phosphonate chain of AK-MgAMPPCP possesses considerable local mobility and illuminate the relationship between the dynamics of bound substrates and the catalytic mechanism

  8. High Spatiotemporal-Resolution Magnetic Tweezers: Calibration and Applications for DNA Dynamics.

    Science.gov (United States)

    Dulin, David; Cui, Tao Ju; Cnossen, Jelmer; Docter, Margreet W; Lipfert, Jan; Dekker, Nynke H

    2015-11-17

    The observation of biological processes at the molecular scale in real time requires high spatial and temporal resolution. Magnetic tweezers are straightforward to implement, free of radiation or photodamage, and provide ample multiplexing capability, but their spatiotemporal resolution has lagged behind that of other single-molecule manipulation techniques, notably optical tweezers and AFM. Here, we present, to our knowledge, a new high-resolution magnetic tweezers apparatus. We systematically characterize the achievable spatiotemporal resolution for both incoherent and coherent light sources, different types and sizes of beads, and different types and lengths of tethered molecules. Using a bright coherent laser source for illumination and tracking at 6 kHz, we resolve 3 Å steps with a 1 s period for surface-melted beads and 5 Å steps with a 0.5 s period for double-stranded-dsDNA-tethered beads, in good agreement with a model of stochastic bead motion in the magnetic tweezers. We demonstrate how this instrument can be used to monitor the opening and closing of a DNA hairpin on millisecond timescales in real time, together with attendant changes in the hairpin dynamics upon the addition of deoxythymidine triphosphate. Our approach opens up the possibility of observing biological events at submillisecond timescales with subnanometer resolution using camera-based detection. PMID:26588570

  9. Molecular dynamics simulation of cascade-induced ballistic helium resolutioning from bubbles in iron

    International Nuclear Information System (INIS)

    Molecular dynamics simulations have been used to assess the ability of atomic displacement cascades to eject helium from small bubbles in iron. This study of the ballistic resolutioning mechanism employed a recently-developed Fe–He interatomic potential in concert with an iron potential developed by Ackland and co-workers. The primary variables examined were: irradiation temperature (100 and 600 K), cascade energy (5 and 20 keV), bubble radius (0.5 and 1.0 nm), and He-to-vacancy ratio in the bubble (0.25, 0.5 and 1.0). Systematic trends were observed for each of these variables. For example, ballistic resolutioning leads to a greater number of helium atoms being displaced from larger bubbles and from bubbles that have a higher He/vacancy ratio (bubble pressure). He resolutioning was reduced at 600 K relative to 100 K, and for 20 keV cascades relative to 5 keV cascades. Overall, the results indicate a modest level of He removal by ballistic resolutioning. The results may be particularly relevant to fusion irradiation conditions which produces high levels of helium by transmutation. They can be used to provide initial guidance in selection of a “resolution parameter” that can be employed in kinetic models to predict the bubble size distribution that evolves under irradiation

  10. Grand-Canonical Adaptive Resolution Centroid Molecular Dynamics: Implementation and Application

    CERN Document Server

    Agarwal, Animesh

    2016-01-01

    We have implemented the Centroid Molecular Dynamics scheme (CMD) into the Grand Canonical-like version of the Adaptive Resolution Simulation Molecular Dynamics (GC-AdResS) method. We have tested the implementation on two different systems, liquid parahydrogen at extreme thermodynamic conditions and liquid water at ambient conditions; the reproduction of structural as well as dynamical results of reference systems are highly satisfactory. The capability of performing GC-AdResS CMD simulations allows for the treatment of a system characterized by some quantum features and open boundaries. This latter characteristic not only is of computational convenience, allowing for equivalent results of much larger and computationally more expensive systems, but also suggests a tool of analysis so far not explored, that is the unambiguous identification of the essential (quantum) degrees of freedom required for a given property.

  11. 工业催化重整过程动态建模与仿真%Dynamic Modeling and Simulation of a Commercial Naphtha Catalytic Reforming Process

    Institute of Scientific and Technical Information of China (English)

    胡永有; 徐巍华; 侯卫锋; 苏宏业; 褚健

    2005-01-01

    A first principles-based dynamic model for a continuous catalyst regeneration (CCR) platforming process, the UOP commercial naphtha catalytic reforming process, is developed in this paper. The lumping details of the naphtha feed and reaction scheme of the reaction model are given. The process model is composed of the reforming reaction model with catalyst deactivation, the furnace model and the separator model, which is capable of capturing the major dynamics that occurs in this process system. Dynamic simulations are performed based on Gear numerical algorithm and method of lines (MOL), a numerical technique dealing with partial differential equations (PDEs). The results of simulation are also presented. Dynamic responses caused by disturbances in the process system can be correctly predicted through simulations.

  12. Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties.

    Science.gov (United States)

    Fogarty, Aoife C; Potestio, Raffaello; Kremer, Kurt

    2015-05-21

    A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydration shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations. PMID:26001481

  13. Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties

    Science.gov (United States)

    Fogarty, Aoife C.; Potestio, Raffaello; Kremer, Kurt

    2015-05-01

    A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydration shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations.

  14. Temperature-resolution anomalies in the reconstruction of time dynamics from energy-loss experiments

    Science.gov (United States)

    Kogar, Anshul; Vig, Sean; Gan, Yu; Abbamonte, Peter

    2014-06-01

    Inelastic scattering techniques provide a powerful approach to studying electron and nuclear dynamics, via reconstruction of a propagator that quantifies the time evolution of a system. There is now growing interest in applying such methods to very low energy excitations, such as lattice vibrations, but in this limit the cross section is no longer proportional to a propagator. Significant deviations occur due to the finite temperature Bose statistics of the excitations. Here we consider this issue in the context of high-resolution electron energy-loss experiments on the copper-oxide superconductor Bi2Sr2CaCu2O8. We find that simple division of a Bose factor yields an accurate propagator on energy scales greater than the resolution width. However, at low energy scales, the effects of resolution and finite temperature conspire to create anomalies in the dynamics at long times. We compare two practical ways for dealing with such anomalies, and discuss the range of validity of the technique in light of this comparison.

  15. 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.

  16. Validation of the Aura High Resolution Dynamics Limb Sounder geopotential heights

    Directory of Open Access Journals (Sweden)

    L. L. Smith

    2014-02-01

    Full Text Available Global satellite observations from the EOS Aura spacecraft's High Resolution Dynamics Limb Sounder (HIRDLS of temperature and geopotential height (GPH are discussed. The accuracy, resolution and precision of the HIRDLS version 7 algorithms are assessed and data screening recommendations are made. Comparisons with GPH from observations, reanalyses and models including European Center for Medium-Range Weather Forecasts Interim Reanalysis (ERA-Interim, National Centers for Environmental Prediction/National Center for Atmospheric Research (NCEP/NCAR Reanalysis, Goddard Earth Observing System Model (GEOS version 5, and EOS Aura Microwave Limb Sounder (MLS illustrate the HIRDLS GPH have a precision ranging from 2 m to 30 m and an accuracy of ±100 m. Comparisons indicate HIRDLS GPH may have a slight low bias in the tropics and a slight high bias at high latitudes. Geostrophic winds computed with HIRDLS GPH qualitatively agree with winds from other data sources including ERA-Interim, NCEP and GEOS-5.

  17. 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.

  18. In vivo dynamic process imaging using real-time optical-resolution photoacoustic microscopy

    Science.gov (United States)

    Shi, Wei; Shao, Peng; Hajireza, Parsin; Forbrich, Alexander; Zemp, Roger J.

    2013-02-01

    The authors demonstrate in vivo dynamic process imaging using a label-free real-time optical-resolution photoacoustic microscope (OR-PAM). This reflection-mode system takes advantage of a 532-nm fiber laser source with a high pulse repetition rate of up to 600 kHz combined with a fast-scanning mirror system. Microvasculature in SCID mouse ears is imaged at near real-time (0.5 fps) for a 1×1 mm2 field of view (FOV) with micron-scale lateral resolution. We also demonstrate imaging of cardiac-induced microhemodynamics in murine microvasculature at real-time frame-rates (30 fps) over a 250×250 μ FOV using real-time C-scan OR-PAM with ability to provide sustained imaging with near real-time feedback for focusing and positioning.

  19. Dynamic high-resolution patterning for biomedical, materials, and semiconductor research

    Science.gov (United States)

    Garner, Harold R.; Joshi, Amruta; Mitnala, Sandhya N.; Huebschman, Michael L.; Shandy, Surya; Wallek, Brandi; Wong, Season

    2009-02-01

    By combining unique light sources, a Texas Instruments DLP system and a microscope, a submicron dynamic patterning system has been created. This system has a resolution of 0.5 microns, and can illuminate with rapidly changing patterns of visible, UV or pulsed laser light. This system has been used to create digital masks for the production of micron scale electronic test circuits and has been used in biological applications. Specifically we have directed light on a sub-organelle scale to cells to control their morphology and motility with applications to tissue engineering, cell biology, drug discovery and neurology.

  20. Regio- and Enantioselective Synthesis of Azole Hemiaminal Esters by Lewis Base Catalyzed Dynamic Kinetic Resolution.

    Science.gov (United States)

    Piotrowski, David W; Kamlet, Adam S; Dechert-Schmitt, Anne-Marie R; Yan, Jiangli; Brandt, Thomas A; Xiao, Jun; Wei, Liuqing; Barrila, Mark T

    2016-04-13

    We report a modular three-component dynamic kinetic resolution (DKR) that affords enantiomerically enriched hemiaminal esters derived from azoles and aldehydes. The novel and scalable reaction can be used to synthesize valuable substituted azoles in a regioselective manner by capping (e.g., acylation) of the equilibrating azole-aldehyde adduct. With the use of a prolinol-derived DMAP catalyst as the chiral Lewis base, the products can be obtained in high chemical yield and with high enantiomeric excess. The DKR was performed on a multikilogram scale to produce a tetrazole prodrug fragment for a leading clinical candidate that posed formidable synthesis challenges. PMID:27003237

  1. Extended-Range High-Resolution Dynamical Downscaling over a Continental-Scale Domain

    Science.gov (United States)

    Husain, S. Z.; Separovic, L.; Yu, W.; Fernig, D.

    2014-12-01

    High-resolution mesoscale simulations, when applied for downscaling meteorological fields over large spatial domains and for extended time periods, can provide valuable information for many practical application scenarios including the weather-dependent renewable energy industry. In the present study, a strategy has been proposed to dynamically downscale coarse-resolution meteorological fields from Environment Canada's regional analyses for a period of multiple years over the entire Canadian territory. The study demonstrates that a continuous mesoscale simulation over the entire domain is the most suitable approach in this regard. Large-scale deviations in the different meteorological fields pose the biggest challenge for extended-range simulations over continental scale domains, and the enforcement of the lateral boundary conditions is not sufficient to restrict such deviations. A scheme has therefore been developed to spectrally nudge the simulated high-resolution meteorological fields at the different model vertical levels towards those embedded in the coarse-resolution driving fields derived from the regional analyses. A series of experiments were carried out to determine the optimal nudging strategy including the appropriate nudging length scales, nudging vertical profile and temporal relaxation. A forcing strategy based on grid nudging of the different surface fields, including surface temperature, soil-moisture, and snow conditions, towards their expected values obtained from a high-resolution offline surface scheme was also devised to limit any considerable deviation in the evolving surface fields due to extended-range temporal integrations. The study shows that ensuring large-scale atmospheric similarities helps to deliver near-surface statistical scores for temperature, dew point temperature and horizontal wind speed that are better or comparable to the operational regional forecasts issued by Environment Canada. Furthermore, the meteorological fields

  2. Pupil dilation deconvolution reveals the dynamics of attention at high temporal resolution.

    Science.gov (United States)

    Wierda, Stefan M; van Rijn, Hedderik; Taatgen, Niels A; Martens, Sander

    2012-05-29

    The size of the human pupil increases as a function of mental effort. However, this response is slow, and therefore its use is thought to be limited to measurements of slow tasks or tasks in which meaningful events are temporally well separated. Here we show that high-temporal-resolution tracking of attention and cognitive processes can be obtained from the slow pupillary response. Using automated dilation deconvolution, we isolated and tracked the dynamics of attention in a fast-paced temporal attention task, allowing us to uncover the amount of mental activity that is critical for conscious perception of relevant stimuli. We thus found evidence for specific temporal expectancy effects in attention that have eluded detection using neuroimaging methods such as EEG. Combining this approach with other neuroimaging techniques can open many research opportunities to study the temporal dynamics of the mind's inner eye in great detail. PMID:22586101

  3. Pattern Formation and Chaotic Dynamics in a Cross-Flow Catalytic Converter with Kinetics of Detoxification of Exhaust Gases

    OpenAIRE

    Kohout, M.

    2012-01-01

    In this contribution, the range of patterns occurring due to interaction of transport and reactions characteristic of the three-way catalytic converter (TWC) have been explored. We examined whether and how spatiotemporal structures such as spatially nonhomogeneous steady states and travelling waves are produced. Furthermore we found that the system displays a wide variety of chaotic spatiotemporal patterns, which were examined in detail.

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

    International Nuclear Information System (INIS)

    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

  6. Accurate and efficient prediction of fine-resolution hydrologic and carbon dynamic simulations from coarse-resolution models

    Science.gov (United States)

    Pau, George Shu Heng; Shen, Chaopeng; Riley, William J.; Liu, Yaning

    2016-02-01

    The topography, and the biotic and abiotic parameters are typically upscaled to make watershed-scale hydrologic-biogeochemical models computationally tractable. However, upscaling procedure can produce biases when nonlinear interactions between different processes are not fully captured at coarse resolutions. Here we applied the Proper Orthogonal Decomposition Mapping Method (PODMM) to downscale the field solutions from a coarse (7 km) resolution grid to a fine (220 m) resolution grid. PODMM trains a reduced-order model (ROM) with coarse-resolution and fine-resolution solutions, here obtained using PAWS+CLM, a quasi-3-D watershed processes model that has been validated for many temperate watersheds. Subsequent fine-resolution solutions were approximated based only on coarse-resolution solutions and the ROM. The approximation errors were efficiently quantified using an error estimator. By jointly estimating correlated variables and temporally varying the ROM parameters, we further reduced the approximation errors by up to 20%. We also improved the method's robustness by constructing multiple ROMs using different set of variables, and selecting the best approximation based on the error estimator. The ROMs produced accurate downscaling of soil moisture, latent heat flux, and net primary production with O(1000) reduction in computational cost. The subgrid distributions were also nearly indistinguishable from the ones obtained using the fine-resolution model. Compared to coarse-resolution solutions, biases in upscaled ROM solutions were reduced by up to 80%. This method has the potential to help address the long-standing spatial scaling problem in hydrology and enable long-time integration, parameter estimation, and stochastic uncertainty analysis while accurately representing the heterogeneities.

  7. Study of the dynamics of the MoO2-Mo2C system for catalytic partial oxidation reactions

    Science.gov (United States)

    Cuba Torres, Christian Martin

    On a global scale, the energy demand is largely supplied by the combustion of non-renewable fossil fuels. However, their rapid depletion coupled with environmental and sustainability concerns are the main drivers to seek for alternative energetic strategies. To this end, the sustainable generation of hydrogen from renewable resources such as biodiesel would represent an attractive alternative solution to fossil fuels. Furthermore, hydrogen's lower environmental impact and greater independence from foreign control make it a strong contender for solving this global problem. Among a wide variety of methods for hydrogen production, the catalytic partial oxidation offers numerous advantages for compact and mobile fuel processing systems. For this reaction, the present work explores the versatility of the Mo--O--C catalytic system under different synthesis methods and reforming conditions using methyl oleate as a surrogate biodiesel. MoO2 exhibits good catalytic activity and exhibits high coke-resistance even under reforming conditions where long-chain oxygenated compounds are prone to form coke. Moreover, the lattice oxygen present in MoO2 promotes the Mars-Van Krevelen mechanism. Also, it is introduced a novel beta-Mo2C synthesis by the in-situ formation method that does not utilize external H2 inputs. Herein, the MoO 2/Mo2C system maintains high catalytic activity for partial oxidation while the lattice oxygen serves as a carbon buffer for preventing coke formation. This unique feature allows for longer operation reforming times despite slightly lower catalytic activity compared to the catalysts prepared by the traditional temperature-programmed reaction method. Moreover, it is demonstrated by a pulse reaction technique that during the phase transformation of MoO2 to beta-Mo2C, the formation of Mo metal as an intermediate is not responsible for the sintering of the material wrongly assumed by the temperature-programmed method.

  8. High-resolution imaging and computational analysis of haematopoietic cell dynamics in vivo.

    Science.gov (United States)

    Koechlein, Claire S; Harris, Jeffrey R; Lee, Timothy K; Weeks, Joi; Fox, Raymond G; Zimdahl, Bryan; Ito, Takahiro; Blevins, Allen; Jung, Seung-Hye; Chute, John P; Chourasia, Amit; Covert, Markus W; Reya, Tannishtha

    2016-01-01

    Although we know a great deal about the phenotype and function of haematopoietic stem/progenitor cells, a major challenge has been mapping their dynamic behaviour within living systems. Here we describe a strategy to image cells in vivo with high spatial and temporal resolution, and quantify their interactions using a high-throughput computational approach. Using these tools, and a new Msi2 reporter model, we show that haematopoietic stem/progenitor cells display preferential spatial affinity for contacting the vascular niche, and a temporal affinity for making stable associations with these cells. These preferences are markedly diminished as cells mature, suggesting that programs that control differentiation state are key determinants of spatiotemporal behaviour, and thus dictate the signals a cell receives from specific microenvironmental domains. These collectively demonstrate that high-resolution imaging coupled with computational analysis can provide new biological insight, and may in the long term enable creation of a dynamic atlas of cells within their native microenvironment. PMID:27425143

  9. High-resolution polypeptide structure and dynamics in anisotropic environments: The gramicidin channel

    Energy Technology Data Exchange (ETDEWEB)

    Cross, T.A.; Lee, K.C.; Ketchem, R.R.; Hu, W.; Lazo, N.D.; Huo, S. [Florida State Univ., Tallahassee, FL (United States)

    1994-12-01

    To understand the details of macromolecular function, high-resolution structural and dynamic detail is essential. The polypeptide fold of the gramicidin channel has been effectively modeled for the past 20 years, yet the functional changes in conductance and channel lifetime associated with amino acid substitutions cannot be predicted. To accomplish this goal, high-resolution electrostatic modeling and the precise orientation of all dipoles are required. Furthermore, an enhanced knowledge of the complex molecular environment of this membrane-bound peptide is needed. An aqueous environment is relatively uniform and achiral. The membrane environment is very heterogenous and chiral. A knowledge of the interactions, specific and nonspecific, between peptide and lipid will aid in developing a better understanding of this environment. To accomplish this goal, it is necessary to study the peptide in an extended lipid bilayer, rather than in a vesicular or micellar form. These latter environments are likely to possess increased dynamics, increased water penetration, and distorted interactions between the polypeptide and membrane surface. To perform NMR studies on bilayer bound peptides, solid state NMR methods are required, and for specific site information, isotopic labels are incorporated using solid phase peptide synthesis.

  10. Multiscale dynamical analysis of a high-resolution numerical model simulation of the Solomon Sea circulation

    Science.gov (United States)

    Djath, Bughsin'; Verron, Jacques; Melet, Angelique; Gourdeau, Lionel; Barnier, Bernard; Molines, Jean-Marc

    2014-09-01

    A high 1/36° resolution numerical model is used to study the ocean circulation in the Solomon Sea. An evaluation of the model with (the few) available observation shows that the 1/36° resolution model realistically simulates the Solomon Sea circulations. The model notably reproduces the high levels of mesoscale eddy activity observed in the Solomon Sea. With regard to previous simulations at 1/12° resolution, the average eddy kinetic energy levels are increased by up to ˜30-40% in the present 1/36° simulation, and the enhancement extends at depth. At the surface, the eddy kinetic energy level is maximum in March-April-May and is minimum in December-January-February. The high subsurface variability is related to the variability of the western boundary current (New Guinea Coastal Undercurrent). Moreover, the emergence of submesoscales is clearly apparent in the present simulations. A spectral analysis is conducted in order to evidence and characterize the modeled submesoscale dynamics and to provide a spectral view of scales interactions. The corresponding spectral slopes show a strong consistency with the Surface Quasi-Geostrophic turbulence theory.

  11. Atomistic resolution structure and dynamics of lipid bilayers in simulations and experiments.

    Science.gov (United States)

    Ollila, O H Samuli; Pabst, Georg

    2016-10-01

    Accurate details on the sampled atomistic resolution structures of lipid bilayers can be experimentally obtained by measuring C-H bond order parameters, spin relaxation rates and scattering form factors. These parameters can be also directly calculated from the classical atomistic resolution molecular dynamics simulations (MD) and compared to the experimentally achieved results. This comparison measures the simulation model quality with respect to 'reality'. If agreement is sufficient, the simulation model gives an atomistic structural interpretation of the acquired experimental data. Significant advance of MD models is made by jointly interpreting different experiments using the same structural model. Here we focus on phosphatidylcholine lipid bilayers, which out of all model membranes have been studied mostly by experiments and simulations, leading to the largest available dataset. From the applied comparisons we conclude that the acyl chain region structure and rotational dynamics are generally well described in simulation models. Also changes with temperature, dehydration and cholesterol concentration are qualitatively correctly reproduced. However, the quality of the underlying atomistic resolution structural changes is uncertain. Even worse, when focusing on the lipid bilayer properties at the interfacial region, e.g. glycerol backbone and choline structures, and cation binding, many simulation models produce an inaccurate description of experimental data. Thus extreme care must be applied when simulations are applied to understand phenomena where the interfacial region plays a significant role. This work is done by the NMRlipids Open Collaboration project running at https://nmrlipids.blogspot.fi and https://github.com/NMRLipids. This article is part of a Special Issue entitled: Biosimulations edited by Ilpo Vattulainen and Tomasz Róg. PMID:26809025

  12. Evaluation of the variable depth resolution of active dynamic thermography on human skin

    Science.gov (United States)

    Prindeze, Nicholas J.; Hoffman, Hilary A.; Carney, Bonnie C.; Moffatt, Lauren T.; Loew, Murray H.; Shupp, Jeffrey W.

    2015-06-01

    Active dynamic thermography (ADT) is an imaging technique capable of characterizing the non-homogenous thermal conductance of damaged tissues. The purpose of this study was to determine optimal stimulation parameters and quantify the optical resolution of ADT through various depths of human skin. Excised tissue from plastic surgery operations was collected immediately following excision. A total of 12 thin to thick split-thickness grafts were harvested from 3 patients. Grafts were placed on top of a 3D printed resolution chart and thermal stimulation was applied from a 300W halogen lamp array for between 0.5-10 seconds to determine optimal parameters. Video was captured with a thermal camera, and analysis was performed by reconstructing an image from thermal gradients. In this study ADT resolved 0.445+/-0 lp/mm at a depth of 0.010", 0.356+/-0.048 lp/mm at a depth of 0.015", 0.334+/-0.027 lp/mm at a depth of 0.020" and 0.265+/-0.022 lp/mm at a depth of 0.025". The stimulus energy required for maximum resolution at each depth was 3- 4s, 8s, 12s and 12s respectively. ADT is a sensitive technique for imaging dermal structure, capable of resolving detail as fine as 1124 μm, 1427 μm, 1502 μm and 1893 μm in thin to thick split-thickness skin grafts respectively. This study has characterized a correlation between stimulus input and maximal resolution at differing depths of skin. It has also defined the functional imaging depth of ADT to below the sub-cutis, well below conventional spectrophotometric techniques.

  13. High temporal resolution dynamic contrast MRI in a high risk group for placenta accreta.

    Science.gov (United States)

    Tanaka, Y O; Sohda, S; Shigemitsu, S; Niitsu, M; Itai, Y

    2001-06-01

    Antenatal diagnosis of placenta accreta with MR is not easy even now because T2-weighted images (T2WI) cannot differentiate chorionic villi from decidua basalis. We performed dynamic contrast MRI to study whether trophoblastic villi could be separately demonstrated from the decidua basalis, and whether the contrast resolution between the placenta and myometrium could improve compared to T2WI. Six pregnant women with prior cesarean section were examined at 34-38 gestational weeks. Sagittal T2-weighted images with fast spin echo sequences and dynamic contrast studies with fast field echo sequence every 10-14 s after contrast injection were performed. We analyzed the enhancing pattern of the placenta and compared the contrast between placenta and myometrium. We reviewed medical records to identify complications during the placental delivery and the complications of their newborns. In the early phase after contrast enhancement, multiple foci of the strong lobular enhancement were observed in all cases. Other parts of placenta were slowly but strongly enhanced following them. We speculated that the former corresponded to intervillous space and the latter decidua basalis. The contrast between placenta and myometrium tended to be distinct near the inner cervical os on both T2WI and dynamic contrast study. On the other hand, it was indistinct in the upper part of the uterine body on T2WI despite it was clearly demonstrated on dynamic contrast study. The placentae were delivered without any complication in all cases. Although two neonates showed fetal distress, none of the infant remained any sequelae at the time of the discharge. The other four were well although one of them complicated with meconium staining. As dynamic contrast MRI can differentiate chorionic villi and decidua basalis, and can provide excellent contrast between placenta and myometrium at anywhere within the uterus, it may be a promising technique for antepartum diagnosis of the placenta accreta. PMID

  14. Femtosecond laser spectroscopy of spins: Magnetization dynamics in thin magnetic films with spatio-temporal resolution

    Energy Technology Data Exchange (ETDEWEB)

    Carpene, E., E-mail: ettore.carpene@fisi.polimi.i [CNR-IFN, Dipartimento di Fisica, Politecnico di Milano, p.zza Leonardo da Vinci 32, 20133 Milano (Italy); Mancini, E.; Dallera, C. [CNR-IFN, Dipartimento di Fisica, Politecnico di Milano, p.zza Leonardo da Vinci 32, 20133 Milano (Italy); Puppin, E. [CNISM, Dipartimento di Fisica, Politecnico di Milano, p.zza Leonardo da Vinci 32, 20133 Milano (Italy); De Silvestri, S. [CNR-IFN, Dipartimento di Fisica, Politecnico di Milano, p.zza Leonardo da Vinci 32, 20133 Milano (Italy)

    2010-12-30

    Based on the Magneto-Optical Kerr Effect (MOKE), we have developed an experimental set-up that allows us to fully characterize the magnetization dynamics in thin magnetic films by measuring all three real space components of the magnetization vector M. By means of the pump-probe technique it is possible to extract the time dependence of each individual projection with sub-picosecond resolution. This method has been exploited to investigate the temporal evolution of the magnetization (modulus and orientation) induced by an ultrashort laser pulse in thin epitaxial iron films. According to our results, we deduced that the initial, sub-picosecond demagnetization is established at the electronic level through electron-magnon excitations. The subsequent dynamics is characterized by a precessional motion on the 100 ps time scale, around an effective, time-dependent magnetic field. Following the full dynamics of M, the temporal evolution of the magneto-crystalline anisotropy constant can be unambiguously determined, providing the experimental evidence that the precession is triggered by the rapid, optically-induced misalignment between the magnetization vector and the effective magnetic field. These results suggest a possible pathway toward the ultrarapid switching of the magnetization.

  15. Femtosecond laser spectroscopy of spins: Magnetization dynamics in thin magnetic films with spatio-temporal resolution

    International Nuclear Information System (INIS)

    Based on the Magneto-Optical Kerr Effect (MOKE), we have developed an experimental set-up that allows us to fully characterize the magnetization dynamics in thin magnetic films by measuring all three real space components of the magnetization vector M. By means of the pump-probe technique it is possible to extract the time dependence of each individual projection with sub-picosecond resolution. This method has been exploited to investigate the temporal evolution of the magnetization (modulus and orientation) induced by an ultrashort laser pulse in thin epitaxial iron films. According to our results, we deduced that the initial, sub-picosecond demagnetization is established at the electronic level through electron-magnon excitations. The subsequent dynamics is characterized by a precessional motion on the 100 ps time scale, around an effective, time-dependent magnetic field. Following the full dynamics of M, the temporal evolution of the magneto-crystalline anisotropy constant can be unambiguously determined, providing the experimental evidence that the precession is triggered by the rapid, optically-induced misalignment between the magnetization vector and the effective magnetic field. These results suggest a possible pathway toward the ultrarapid switching of the magnetization.

  16. Dynamic high-resolution US of ankle and midfoot ligaments: normal anatomic structure and imaging technique.

    Science.gov (United States)

    Sconfienza, Luca Maria; Orlandi, Davide; Lacelli, Francesca; Serafini, Giovanni; Silvestri, Enzo

    2015-01-01

    The ankle is the most frequently injured major joint in the body, and ankle sprains are frequently encountered in individuals playing football, basketball, and other team sports, in addition to occurring in the general population. Imaging plays a crucial role in the evaluation of ankle ligaments. Magnetic resonance imaging has been proven to provide excellent evaluation of ligaments around the ankle, with the ability to show associated intraarticular abnormalities, joint effusion, and bone marrow edema. Ultrasonography (US) performed with high-resolution broadband linear-array probes has become increasingly important in the assessment of ligaments around the ankle because it is low cost, fast, readily available, and free of ionizing radiation. US can provide a detailed depiction of normal anatomic structures and is effective for evaluating ligament integrity. In addition, US allows the performance of dynamic maneuvers, which may contribute to increased visibility of normal ligaments and improved detection of tears. In this article, the authors describe the US techniques for evaluation of the ankle and midfoot ligaments and include a brief review of the literature related to their basic anatomic structures and US of these structures. Short video clips showing dynamic maneuvers and dynamic real-time US of ankle and midfoot structures and their principal pathologic patterns are included as supplemental material. Use of a standardized imaging technique may help reduce the intrinsic operator dependence of US. Online supplemental material is available for this article. PMID:25590396

  17. Enzymatic kinetic resolution and chemoenzymatic dynamic kinetic resolution of delta-hydroxy esters. An efficient route to chiral delta-lactones.

    Science.gov (United States)

    Pàmies, Oscar; Bäckvall, Jan-E

    2002-02-22

    A successful kinetic resolution of a racemic mixture of delta-hydroxy esters 1 was obtained via lipase-catalyzed transesterification (E value up to 360). The combination of the enzymatic kinetic resolution with a ruthenium-catalyzed alcohol racemization led to an efficient dynamic kinetic resolution (ee up to 99% and conversion up to 92%). The synthetic utility of this procedure was illustrated by the practical syntheses of delta-lactones (R)-6-methyl- and (R)-6-ethyl-tetrahydropyran-2-one and (S)-5-(tert-butyldimethylsiloxy)heptanal. The former are important building blocks in the synthesis of natural products and biologically active compounds, and the latter is a key intermediate in the synthesis of widely used commercial insecticide Spinosyn A. PMID:11846671

  18. Cross-Species Analysis of Protein Dynamics Associated with Hydride and Proton Transfer in the Catalytic Cycle of the Light-Driven Enzyme Protochlorophyllide Oxidoreductase.

    Science.gov (United States)

    Hoeven, Robin; Hardman, Samantha J O; Heyes, Derren J; Scrutton, Nigel S

    2016-02-16

    Experimental interrogation of the relationship between protein dynamics and enzyme catalysis is challenging. Light-activated protochlorophyllide oxidoreductase (POR) is an excellent model for investigating this relationship because photoinitiation of the reaction cycle enables coordinated turnover in a "dark-assembled" ternary enzyme-substrate complex. The catalytic cycle involves sequential hydride and proton transfers (from NADPH and an active site tyrosine residue, respectively) to the substrate protochlorophyllide. Studies with a limited cross-species subset of POR enzymes (n = 4) have suggested that protein dynamics associated with hydride and proton transfer are distinct [Heyes, D. J., Levy, C., Sakuma, M., Robertson, D. L., and Scrutton, N. S. (2011) J. Biol. Chem. 286, 11849-11854]. Here, we use steady-state assays and single-turnover laser flash spectroscopy to analyze hydride and proton transfer dynamics in an extended series of POR enzymes taken from many species, including cyanobacteria, algae, embryophytes, and angiosperms. Hydride/proton transfer in all eukaryotic PORs is faster compared to prokaryotic PORs, suggesting active site architecture has been optimized in eukaryotic PORs following endosymbiosis. Visible pump-probe spectroscopy was also used to demonstrate a common photoexcitation mechanism for representative POR enzymes from different branches of the phylogenetic tree. Dynamics associated with hydride transfer are localized to the active site of all POR enzymes and are conserved. However, dynamics associated with proton transfer are variable. Protein dynamics associated with proton transfer are also coupled to solvent dynamics in cyanobacterial PORs, and these networks are likely required to optimize (shorten) the donor-acceptor distance for proton transfer. These extended networks are absent in algal and plant PORs. Our analysis suggests that extended networks of dynamics are disfavored, possibly through natural selection. Implications for

  19. 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.

  20. Novel super-resolution capable mitochondrial probe, MitoRed AIE, enables assessment of real-time molecular mitochondrial dynamics

    Science.gov (United States)

    Lo, Camden Yeung-Wah; Chen, Sijie; Creed, Sarah Jayne; Kang, Miaomiao; Zhao, Na; Tang, Ben Zhong; Elgass, Kirstin Diana

    2016-01-01

    Mitochondria and mitochondrial dynamics play vital roles in health and disease. With the intricate nanometer-scale structure and rapid dynamics of mitochondria, super-resolution microscopy techniques possess great un-tapped potential to significantly contribute to understanding mitochondrial biology and kinetics. Here we present a novel mitochondrial probe (MitoRed AIE) suitable for live mitochondrial dynamics imaging and single particle tracking (SPT), together with a multi-dimensional data analysis approach to assess local mitochondrial (membrane) fluidity. The MitoRed AIE probe localizes primarily to mitochondrial membranes, with 95 ms fluorophore on-time delivering 106 photons/ms, characteristics which we exploit to demonstrate live cell 100 fps 3D time-lapse tracking of mitochondria. Combining our experimental and analytical approaches, we uncover mitochondrial dynamics at unprecedented time scales. This approach opens up a new regime into high spatio-temporal resolution dynamics in many areas of mitochondrial biology. PMID:27492961

  1. An unstructured-mesh atmospheric model for nonhydrostatic dynamics: Towards optimal mesh resolution

    Science.gov (United States)

    Szmelter, Joanna; Zhang, Zhao; Smolarkiewicz, Piotr K.

    2015-08-01

    The paper advances the limited-area anelastic model (Smolarkiewicz et al. (2013) [45]) for investigation of nonhydrostatic dynamics in mesoscale atmospheric flows. New developments include the extension to a tetrahedral-based median-dual option for unstructured meshes and a static mesh adaptivity technique using an error indicator based on inherent properties of the Multidimensional Positive Definite Advection Transport Algorithm (MPDATA). The model employs semi-implicit nonoscillatory forward-in-time integrators for soundproof PDEs, built on MPDATA and a robust non-symmetric Krylov-subspace elliptic solver. Finite-volume spatial discretisation adopts an edge-based data structure. Simulations of stratified orographic flows and the associated gravity-wave phenomena in media with uniform and variable dispersive properties verify the advancement and demonstrate the potential of heterogeneous anisotropic discretisation with large variation in spatial resolution for study of complex stratified flows that can be computationally unattainable with regular grids.

  2. 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.

  3. 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

    2014-05-01

    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. PMID:24724828

  4. Mapping Coral-Algal Dynamics in a Seasonal Upwelling Area Using Spaceborne High Resolution Sensors

    Science.gov (United States)

    Pauly, Klaas; Goossens, Rudi; De Clerck, Olivier

    2010-12-01

    PROBA/CHRIS is one of the first satellite sensors to offer both high spatial and spectral resolutions. We explored the potential of this sensor to map the dynamics of seaweed and coral cover in an area influenced by seasonal upwelling in the Arabian Sea. Quantitative field assessments coincided with image acquisitions. After removal of sensor noise and atmospheric effects, maximum likelihood supervised classification yielded a tau accuracy of 64.09 for the summer monsoon dataset. Clearer waters and a lower spatial heterogeneity in the winter monsoon dataset resulted in a tau accuracy of 71.45. Post-classification comparison and vegetation indices illustrated the conspicuous turnover from dense macroalgal stands covering nearly all coral communities during summer to bare rock or turf communities during winter, with coral becoming the predominant bottom type. These results were further analysed using a novel maximum entropy sub-pixel approach and were shown to consistently outperform results from Landsat 7 ETM+ imagery.

  5. In vitro high-resolution structural dynamics of single germinating bacterial spores

    Energy Technology Data Exchange (ETDEWEB)

    Plomp, M; Leighton, T; Wheeler, K; Malkin, A

    2006-11-14

    Although significant progress has been achieved in understanding the genetic and biochemical bases of the spore germination process, the structural basis for breaking the dormant spore state remains poorly understood. We have used atomic force microscopy (AFM) to probe the high-resolution structural dynamics of single Bacillus atrophaeus spores germinating under native conditions. Here we show that AFM can reveal previously unrecognized germination-induced alterations in spore coat architecture and topology as well as the disassembly of outer spore coat rodlet structures. These results and previous studies in other microorganisms suggest that the spore coat rodlets are structurally similar to amyloid fibrils. AFM analysis of the nascent surface of the emerging germ cell revealed a porous network of peptidoglycan fibers. The results are consistent with a honeycomb model structure for synthetic peptidoglycan oligomers determined by nuclear magnetic resonance. AFM is a promising experimental tool for investigating the morphogenesis of spore germination and cell wall peptidoglycan structure.

  6. In vitro high-resolution structural dynamics of single germinating bacterial spores

    Energy Technology Data Exchange (ETDEWEB)

    Lawrence Livermore National Laboratory

    2006-12-11

    Although significant progress has been achieved in understanding the genetic and biochemical bases of the spore germination process, the structural basis for breaking the dormant spore state remains poorly understood. We have used atomic force microscopy (AFM) to probe the high-resolution structural dynamics of single Bacillus atrophaeus spores germinating under native conditions. Here we show that AFM can reveal previously unrecognized germination-induced alterations in spore coat architecture and topology as well as the disassembly of outer spore coat rodlet structures. These results and previous studies in other microorganisms suggest that the spore coat rodlets are structurally similar to amyloid fibrils. AFM analysis of the nascent surface of the emerging germ cell revealed a porous network of peptidoglycan fibers. The results are consistent with a honeycomb model structure for synthetic peptidoglycan oligomers determined by nuclear magnetic resonance. AFM is a promising experimental tool for investigating the morphogenesis of spore germination and cell wall peptidoglycan structure.

  7. Absorption Spectroscopy, Molecular Dynamics Calculations, and Multivariate Curve Resolution on the Phthalocyanine Aggregation

    International Nuclear Information System (INIS)

    Co(II)-tetrasulfonated phthalocyanine (CoTSP) is known to be aggregated to dimer at high concentration levels in water. A study on the aggregation of CoTSP using multivariate curve resolution analysis of the visible absorbance spectra over a concentration range of 30, 40 and 50 μM in the presence of dimethyl sulfoxide (DMSO), dimethyl formamide (DMF), acetonitrile (AN) and ethanol (EtOH) in the concentration range of 0 to 3.57 M is conducted. A hard modeling-based multivariate curve resolution method was applied to determine the dissociation constants of the CoTSP aggregates at various temperatures ranging from 25, 45 and 65 .deg. C and in the presence of various co-solvents. Dissociation constant for aggregation was increased and then decrease by temperature and concentration of phthalocyanine, respectively. Utilizing the vant Hoff relation, the enthalpy and entropy of the dissociation equilibriums were calculated. For the dissociation of both aggregates, the enthalpy and entropy changes were positive and negative, respectively. Molecular dynamics simulation of cosolvent effect on CoTSP aggregation was done to confirm spectroscopy results. Results of radial distribution function (RDF), root mean square deviation (RMSD) and distance curves confirmed more effect of polar solvent to decrease monomer formation

  8. Filament Dynamics during Simulated Ventricular Fibrillation in a High-Resolution Rabbit Heart.

    Science.gov (United States)

    Pathmanathan, Pras; Gray, Richard A

    2015-01-01

    The mechanisms underlying ventricular fibrillation (VF) are not well understood. The electrical activity on the heart surface during VF has been recorded extensively in the experimental setting and in some cases clinically; however, corresponding transmural activation patterns are prohibitively difficult to measure. In this paper, we use a high-resolution biventricular heart model to study three-dimensional electrical activity during fibrillation, focusing on the driving sources of VF: "filaments," the organising centres of unstable reentrant scroll waves. We show, for the first time, specific 3D filament dynamics during simulated VF in a whole heart geometry that includes fine-scale anatomical structures. Our results suggest that transmural activity is much more complex than what would be expected from surface observations alone. We present examples of complex intramural activity, including filament breakup and reattachment, anchoring to the thin right ventricular apex; rapid transitions among various filament shapes; and filament lengths much greater than wall thickness. We also present evidence for anatomy playing a major role in VF development and coronary vessels and trabeculae influencing filament dynamics. Overall, our results indicate that intramural activity during simulated VF is extraordinarily complex and suggest that further investigation of 3D filaments is necessary to fully comprehend recorded surface patterns. PMID:26587544

  9. Filament Dynamics during Simulated Ventricular Fibrillation in a High-Resolution Rabbit Heart

    Directory of Open Access Journals (Sweden)

    Pras Pathmanathan

    2015-01-01

    Full Text Available The mechanisms underlying ventricular fibrillation (VF are not well understood. The electrical activity on the heart surface during VF has been recorded extensively in the experimental setting and in some cases clinically; however, corresponding transmural activation patterns are prohibitively difficult to measure. In this paper, we use a high-resolution biventricular heart model to study three-dimensional electrical activity during fibrillation, focusing on the driving sources of VF: “filaments,” the organising centres of unstable reentrant scroll waves. We show, for the first time, specific 3D filament dynamics during simulated VF in a whole heart geometry that includes fine-scale anatomical structures. Our results suggest that transmural activity is much more complex than what would be expected from surface observations alone. We present examples of complex intramural activity, including filament breakup and reattachment, anchoring to the thin right ventricular apex; rapid transitions among various filament shapes; and filament lengths much greater than wall thickness. We also present evidence for anatomy playing a major role in VF development and coronary vessels and trabeculae influencing filament dynamics. Overall, our results indicate that intramural activity during simulated VF is extraordinarily complex and suggest that further investigation of 3D filaments is necessary to fully comprehend recorded surface patterns.

  10. Remotely Sensed High-Resolution Global Cloud Dynamics for Predicting Ecosystem and Biodiversity Distributions.

    Science.gov (United States)

    Wilson, Adam M; Jetz, Walter

    2016-03-01

    Cloud cover can influence numerous important ecological processes, including reproduction, growth, survival, and behavior, yet our assessment of its importance at the appropriate spatial scales has remained remarkably limited. If captured over a large extent yet at sufficiently fine spatial grain, cloud cover dynamics may provide key information for delineating a variety of habitat types and predicting species distributions. Here, we develop new near-global, fine-grain (≈1 km) monthly cloud frequencies from 15 y of twice-daily Moderate Resolution Imaging Spectroradiometer (MODIS) satellite images that expose spatiotemporal cloud cover dynamics of previously undocumented global complexity. We demonstrate that cloud cover varies strongly in its geographic heterogeneity and that the direct, observation-based nature of cloud-derived metrics can improve predictions of habitats, ecosystem, and species distributions with reduced spatial autocorrelation compared to commonly used interpolated climate data. These findings support the fundamental role of remote sensing as an effective lens through which to understand and globally monitor the fine-grain spatial variability of key biodiversity and ecosystem properties. PMID:27031693

  11. Dynamics of ultrathin V-oxide layers on Rh(111) in catalytic oxidation of ammonia and CO.

    Science.gov (United States)

    von Boehn, B; Preiss, A; Imbihl, R

    2016-07-20

    Catalytic oxidation of ammonia and CO has been studied in the 10(-4) mbar range using a catalyst prepared by depositing ultra-thin vanadium oxide layers on Rh(111) (θV ≈ 0.2 MLE). Using photoemission electron microscopy (PEEM) as a spatially resolving method, we observe that upon heating in an atmosphere of NH3 and O2 the spatial homogeneity of the VOx layer is removed at 800 K and a pattern consisting of macroscopic stripes develops; at elevated temperatures this pattern transforms into a pattern of circular VOx islands. Under reaction conditions the neighboring VOx islands become attracted by each other and coalesce. Similar processes of pattern formation and island coalescence are observed in catalytic CO oxidation. Reoxidation of the reduced VOx catalyst proceeds via surface diffusion of oxygen adsorbed onto Rh(111). A pattern consisting of macroscopic circular VOx islands can also be obtained by heating a Rh(111)/VOx catalyst in pure O2. PMID:27380822

  12. 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.

  13. The sugar model: catalytic flow reactor dynamics of pyruvaldehyde synthesis from triose catalyzed by poly-l-lysine contained in a dialyzer

    Science.gov (United States)

    Weber, A. L.

    2001-01-01

    The formation of pyruvaldehyde from triose sugars was catalyzed by poly-l-lysine contained in a small dialyzer with a 100 molecular weight cut off (100 MWCO) suspended in a much larger triose substrate reservoir at pH 5.5 and 40 degrees C. The polylysine confined in the dialyzer functioned as a catalytic flow reactor that constantly brought in triose from the substrate reservoir by diffusion to offset the drop in triose concentration within the reactor caused by its conversion to pyruvaldehyde. The catalytic polylysine solution (400 mM, 0.35 mL) within the dialyzer generated pyruvaldehyde with a synthetic intensity (rate/volume) that was 3400 times greater than that of the triose substrate solution (12 mM, 120 mL) outside the dialyzer. Under the given conditions the final yield of pyruvaldehyde was greater than twice the weight of the polylysine catalyst. During the reaction the polylysine catalyst was poisoned presumably by reaction of its amino groups with aldehyde reactants and products. Similar results were obtained using a dialyzer with a 500 MWCO. The dialyzer method of catalyst containment was selected because it provides a simple and easily manipulated experimental system for studying the dynamics and evolutionary development of confined autocatalytic processes related to the origin of life under anaerobic conditions.

  14. High-resolution time-resolved x-ray microscope for inertial confinement fusion (ICF) target dynamics experiments

    International Nuclear Information System (INIS)

    A versatile x-ray microscope diagnostic has been built to perform target dynamics experiments on the Nova Ten Beam target irradiation facility. This system is based on Wolter's axisymmetric focusing scheme. An alignment system is described which provides for both quick and accurate alignment of the x-ray optic. Results are presented showing the system resolution and accuracy of alignment. Images from target dynamics experiments are also presented. 9 refs

  15. Interaction Networks in Protein Folding via Atomic-Resolution Experiments and Long-Time-Scale Molecular Dynamics Simulations

    OpenAIRE

    Sborgi, Lorenzo; Verma, Abhinav; Piana, Stefano; Lindorff-Larsen, Kresten; Cerminara, Michele; Santiveri, Clara M.; Shaw, David E.; de Alba, Eva; Muñoz, Victor

    2015-01-01

    The integration of atomic-resolution experimental and computational methods offers the potential for elucidating key aspects of protein folding that are not revealed by either approach alone. Here, we combine equilibrium NMR measurements of thermal unfolding and long molecular dynamics simulations to investigate the folding of gpW, a protein with two-state-like, fast folding dynamics and cooperative equilibrium unfolding behavior. Experiments and simulations expose a remarkably complex patter...

  16. Magnetic dynamics studied by high-resolution electron spectroscopy and time-resolved electron microscopy

    Science.gov (United States)

    Jayaraman, Rajeswari

    Future information technology requires an increased magnetically encoded data density and novel electromagnetic modes of data transfer. While to date magnetic properties are observed and characterized mostly statically, the need emerges to monitor and capture their fast dynamics. In this talk, I will focus on the spin dynamics i.e. spin wave excitations and the dynamics of a new topological distribution of spins termed ``skyrmions''. Wave packets of spin waves offer the unique capability to transport a quantum bit, the spin, without the transport of charge or mass. Here, large wave-vector spin waves are of particular interest as they admit spin localization within a few nanometers. By using our recently developed electron energy loss spectrometer, we could study such spin waves in ultrathin films with an unprecedented energy resolution of 4 meV. By virtue of the finite penetration depth of low energy electrons, spin waves localized at interfaces between a substrate and a thin capping layer can be been studied yielding information about the exchange coupling between atoms at the interface. The quantization of spin waves with wave vectors perpendicular to the film gives rise to standing modes to which EELS has likewise access. Such studies when carried out as function of the film thickness again yield information on the layer dependence of the exchange coupling. Magnetic skyrmions are promising candidates as information carriers in logic or storage devices. Currently, little is known about the influence of disorder, defects, or external stimuli on the spatial distribution and temporal evolution of the skyrmion lattice. In this talk, I will describe the dynamical role of disorder in a large and flat thin film of Cu2OSeO3, exhibiting a skyrmion phase in an insulating material. We image up to 70,000 skyrmions by means of cryo-Lorentz Transmission Electron Microscopy as a function of the applied magnetic field. In the skyrmion phase, dislocations are shown to cause the

  17. High resolution simulations of energy absorption in dynamically loaded cellular structures

    Science.gov (United States)

    Winter, R. E.; Cotton, M.; Harris, E. J.; Eakins, D. E.; McShane, G.

    2016-04-01

    Cellular materials have potential application as absorbers of energy generated by high velocity impact. CTH, a Sandia National Laboratories Code which allows very severe strains to be simulated, has been used to perform very high resolution simulations showing the dynamic crushing of a series of two-dimensional, stainless steel metal structures with varying architectures. The structures are positioned to provide a cushion between a solid stainless steel flyer plate with velocities ranging from 300 to 900 m/s, and an initially stationary stainless steel target. Each of the alternative architectures under consideration was formed by an array of identical cells each of which had a constant volume and a constant density. The resolution of the simulations was maximised by choosing a configuration in which one-dimensional conditions persisted for the full period over which the specimen densified, a condition which is most readily met by impacting high density specimens at high velocity. It was found that the total plastic flow and, therefore, the irreversible energy dissipated in the fully densified energy absorbing cell, increase (a) as the structure becomes more rodlike and less platelike and (b) as the impact velocity increases. Sequential CTH images of the deformation processes show that the flow of the cell material may be broadly divided into macroscopic flow perpendicular to the compression direction and jetting-type processes (microkinetic flow) which tend to predominate in rod and rodlike configurations and also tend to play an increasing role at increased strain rates. A very simple analysis of a configuration in which a solid flyer impacts a solid target provides a baseline against which to compare and explain features seen in the simulations. The work provides a basis for the development of energy absorbing structures for application in the 200-1000 m/s impact regime.

  18. MASSIVE QUIESCENT CORES IN ORION: DYNAMICAL STATE REVEALED BY HIGH-RESOLUTION AMMONIA MAPS

    International Nuclear Information System (INIS)

    We present combined Very Large Array and Green Bank Telescope images of NH3 inversion transitions (1, 1) and (2, 2) toward OMC2 and OMC3. We focus on the relatively quiescent Orion cores, which are away from the Trapezium cluster and have no sign of massive protostars or evolved star formation. The 5'' angular resolution and 0.6 km s–1 velocity resolution enable us to study the thermal and dynamic state of these cores at ∼0.02 pc scales, comparable to or smaller than those of the current dust continuum surveys. We measure temperatures for a total of 30 cores, with average masses of 11 M☉, radii of 0.039 pc, virial mass ratio Rvir-bar = 3.9, and critical mass ratio RC-bar = 1.5. Twelve sources contain Spitzer protostars. The thus defined starless and protostellar subsamples have similar temperature, line width, but different masses, with an average of 7.3 M☉ for the former and 16 M☉ for the latter. Compared to other Gould Belt dense cores, more Orion cores have a high gravitational-to-kinetic energy ratio and more cores have a larger than unity critical mass ratio. Orion dense cores have velocity dispersions similar to those of cores in low-mass star-forming regions but larger masses for given size. Some cores appear to have truly supercritical gravitational-to-kinetic energy ratios, even when considering significant observational uncertainties: thermal and non-thermal gas motions alone cannot prevent collapse.

  19. High-Resolution Monitoring of Himalayan Glacier Dynamics Using Unmanned Aerial Vehicles

    Science.gov (United States)

    Immerzeel, W.; Kraaijenbrink, P. D. A.; Shea, J.; Shrestha, A. B.; Pellicciotti, F.; Bierkens, M. F.; de Jong, S. M.

    2014-12-01

    Himalayan glacier tongues are commonly debris covered and play an important role in modulating the glacier response to climate . However, they remain relatively unstudied because of the inaccessibility of the terrain and the difficulties in field work caused by the thick debris mantles. Observations of debris-covered glaciers are therefore limited to point locations and airborne remote sensing may bridge the gap between scarce, point field observations and coarse resolution space-borne remote sensing. In this study we deploy an Unmanned Airborne Vehicle (UAV) on two debris covered glaciers in the Nepalese Himalayas: the Lirung and Langtang glacier during four field campaigns in 2013 and 2014. Based on stereo-imaging and the structure for motion algorithm we derive highly detailed ortho-mosaics and digital elevation models (DEMs), which we geometrically correct using differential GPS observations collected in the field. Based on DEM differencing and manual feature tracking we derive the mass loss and the surface velocity of the glacier at a high spatial resolution and accuracy. We also assess spatiotemporal changes in supra-glacial lakes and ice cliffs based on the imagery. On average, mass loss is limited and the surface velocity is very small. However, the spatial variability of melt rates is very high, and ice cliffs and supra-glacial ponds show mass losses that can be an order of magnitude higher than the average. We suggest that future research should focus on the interaction between supra-glacial ponds, ice cliffs and englacial hydrology to further understand the dynamics of debris-covered glaciers. Finally, we conclude that UAV deployment has large potential in glaciology and it represents a substantial advancement over methods currently applied in studying glacier surface features.

  20. The impact of resolution on the dynamics of the martian global atmosphere: Varying resolution studies with the MarsWRF GCM

    Science.gov (United States)

    Toigo, Anthony D.; Lee, Christopher; Newman, Claire E.; Richardson, Mark I.

    2012-09-01

    latitudes at equinox, even the lowest model resolution considered here appears to do a good job for the southern winter and southern equinoctial pole (although in detail some discrepancies remain). These results suggest that studies of the northern winter jet (e.g., transient waves and cyclogenesis) will be more sensitive to global model resolution that those of the south (e.g., the confining dynamics of the southern polar vortex relevant to studies of argon transport). For surface winds, the major effect of increased horizontal resolution is in the superposition of circulations forced by local-scale topography upon the large-scale surface wind patterns. While passive predictions of dust lifting are generally insensitive to model horizontal resolution when no lifting threshold is considered, increasing the stress threshold produces significantly more lifting in higher resolution simulations with the generation of finer-scale, higher-stress winds due primarily to better-resolved topography. Considering the positive feedbacks expected for radiatively active dust lifting, we expect this bias to increase when such feedbacks are permitted.

  1. Comparison of a very-fine-resolution GCM with RCM dynamical downscaling in simulating climate in China

    Science.gov (United States)

    Guo, Donglin; Wang, Huijun

    2016-05-01

    Regional climate simulation can generally be improved by using an RCM nested within a coarser-resolution GCM. However, whether or not it can also be improved by the direct use of a state-of-the-art GCM with very fine resolution, close to that of an RCM, and, if so, which is the better approach, are open questions. These questions are important for understanding and using these two kinds of simulation approaches, but have not yet been investigated. Accordingly, the present reported work compared simulation results over China from a very-fine-resolution GCM (VFRGCM) and from RCM dynamical downscaling. The results showed that: (1) The VFRGCM reproduces the climatologies and trends of both air temperature and precipitation, as well as inter-monthly variations of air temperature in terms of spatial pattern and amount, closer to observations than the coarse-resolution version of the GCM. This is not the case, however, for the inter-monthly variations of precipitation. (2) The VFRGCM captures the climatology, trend, and inter-monthly variation of air temperature, as well as the trend in precipitation, more reasonably than the RCM dynamical downscaling method. (3) The RCM dynamical downscaling method performs better than the VFRGCM in terms of the climatology and inter-monthly variation of precipitation. Overall, the results suggest that VFRGCMs possess great potential with regard to their application in climate simulation in the future, and the RCM dynamical downscaling method is still dominant in terms of regional precipitation simulation.

  2. 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...

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

    International Nuclear Information System (INIS)

    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

  4. Correlation between High Resolution Dynamic MR Features and Prognostic Factors in Breast Cancer

    International Nuclear Information System (INIS)

    To correlate high resolution dynamic MR features with prognostic factors in breast cancer. One hundred and ninety-four women with invasive ductal carcinomas underwent dynamic MR imaging using T1-weighted three dimensional fast low-angle shot (3D-FLASH) sequence within two weeks prior to surgery. Morphological and kinetic MR features were determined based on the breast imaging and reporting data system (BI-RADS) MR imaging lexicon. Histological specimens were analyzed for tumor size, axillary lymph node status, histological grade, expression of estrogen receptor (ER), expression of progesterone receptor (PR), and expression of p53, c-erbB-2, and Ki-67. Correlations between the MR features and prognostic factors were determined using the Pearson x2 test, linear-by-linear association, and logistic regression analysis. By multivariate analysis, a spiculated margin was a significant, independent predictor of a lower histological grade (p < 0.001), and lower expression of Ki-67 (p = 0.007). Rim enhancement was significant, independent predictor of a higher histological grade (p < 0.001), negative expression of ER (p 0.001), negative expression of PR (p < 0.001) and a larger tumor size (p = 0.006). A washout curve may predict a higher level of Ki-67 (p = 0.05). Most of the parameters of the initial enhancement phase cannot predict the status of the prognostic factors. Only the enhancement ratio may predict a larger tumor size (p 0.05). Of the BI-RADS-MR features, a spiculated margin may predict favorable prognosis, whereas rim enhancement or washout may predict unfavorable prognosis of breast cancer

  5. Qualitative Aspects of the Solutions of a Mathematical Model for the Dynamic Analysis of the Reversible Chemical Reaction SO2(g)+1/2O2(g)<=>SO3(g) in a Catalytic Reactor

    CERN Document Server

    Wilfredo, Angulo

    2014-01-01

    We present some qualitative aspects concerning the solution to the mathematical model describing the dynamical behavior of the reversible chemical reaction SO2(g)+1/2O2(g)SO3(g) carried out in a catalytic reactor used in the process of sulfuric acid production.

  6. Evaluation of a new protocol for enzymatic dynamic kinetic resolution of 3-hydroxy-3-(aryl)propanoic acids.

    Science.gov (United States)

    Koszelewski, Dominik; Zysk, Małgorzata; Brodzka, Anna; Żądło, Anna; Paprocki, Daniel; Ostaszewski, Ryszard

    2015-12-01

    The application of tandem metal-enzyme dynamic kinetic resolution (DKR) is a powerful tool for the manufacture of high-value chemical commodities. A new protocol of kinetic resolution based on irreversible enzymatic esterification of carboxylic acids with orthoesters was introduced to obtain optically active β-hydroxy esters. This procedure was combined with metal catalyzed racemization of the target substrate providing both (R) and (S) enantiomers of ethyl 3-hydroxy-3-(4-nitrophenyl)propanoate with a high yield of 89% at 40 °C. A substantial influence of the enzyme type, organic co-solvent, and metal catalyst on the conversion and enantioselectivity of the enzymatic dynamic kinetic resolution was noted. PMID:26383530

  7. Lattice dynamics of Al-based quasicrystals studied by high-resolution inelastic X-ray scattering with synchrotron radiation

    CERN Document Server

    Burkel, E; Ponkratz, U; Sinn, H; Alatas, A; Alp, E E

    2003-01-01

    Quasicrystals are aperiodic long-range ordered solids expected to exhibit peculiar dynamical properties. For these new intermetallic phases, previous theoretical work predicted the existence of phason dynamics and a highly structured vibrational density of states. We used the high-resolution inelastic X-ray scattering method to investigate the lattice dynamics of Al-Cu-Fe and Al-Pd-Mn quasicrystals, near the (18,29) diffraction peak situated on the fivefold axis. Phonon dispersion relations were determined for both quasicrystals. In addition to propagating acoustic modes, dispersionless ('optic') low-energy modes were observed.

  8. High-resolution isotope measurements resolve rapid ecohydrological dynamics at the soil-plant interface.

    Science.gov (United States)

    Volkmann, Till H M; Haberer, Kristine; Gessler, Arthur; Weiler, Markus

    2016-05-01

    Plants rely primarily on rainfall infiltrating their root zones - a supply that is inherently variable, and fluctuations are predicted to increase on most of the Earth's surface. Yet, interrelationships between water availability and plant use on short timescales are difficult to quantify and remain poorly understood. To overcome previous methodological limitations, we coupled high-resolution in situ observations of stable isotopes in soil and transpiration water. We applied the approach along with Bayesian mixing modeling to track the fate of (2) H-labeled rain pulses following drought through soil and plants of deciduous tree ecosystems. We resolve how rainwater infiltrates the root zones in a nonequilibrium process and show that tree species differ in their ability to quickly acquire the newly available source. Sessile oak (Quercus petraea) adjusted root uptake to vertical water availability patterns under drought, but readjustment toward the rewetted topsoil was delayed. By contrast, European beech (Fagus sylvatica) readily utilized water from all soil depths independent of water depletion, enabling faster uptake of rainwater. Our results demonstrate that species-specific plasticity and responses to water supply fluctuations on short timescales can now be identified and must be considered to predict vegetation functional dynamics and water cycling under current and future climatic conditions. PMID:26864434

  9. Modular composition and dynamics of native GABAB receptors identified by high-resolution proteomics.

    Science.gov (United States)

    Schwenk, Jochen; Pérez-Garci, Enrique; Schneider, Andy; Kollewe, Astrid; Gauthier-Kemper, Anne; Fritzius, Thorsten; Raveh, Adi; Dinamarca, Margarita C; Hanuschkin, Alexander; Bildl, Wolfgang; Klingauf, Jürgen; Gassmann, Martin; Schulte, Uwe; Bettler, Bernhard; Fakler, Bernd

    2016-02-01

    GABAB receptors, the most abundant inhibitory G protein-coupled receptors in the mammalian brain, display pronounced diversity in functional properties, cellular signaling and subcellular distribution. We used high-resolution functional proteomics to identify the building blocks of these receptors in the rodent brain. Our analyses revealed that native GABAB receptors are macromolecular complexes with defined architecture, but marked diversity in subunit composition: the receptor core is assembled from GABAB1a/b, GABAB2, four KCTD proteins and a distinct set of G-protein subunits, whereas the receptor's periphery is mostly formed by transmembrane proteins of different classes. In particular, the periphery-forming constituents include signaling effectors, such as Cav2 and HCN channels, and the proteins AJAP1 and amyloid-β A4, both of which tightly associate with the sushi domains of GABAB1a. Our results unravel the molecular diversity of GABAB receptors and their postnatal assembly dynamics and provide a roadmap for studying the cellular signaling of this inhibitory neurotransmitter receptor. PMID:26691831

  10. 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.

  11. Expanding the linear dynamic range for quantitative liquid chromatography-high resolution mass spectrometry utilizing natural isotopologue signals

    International Nuclear Information System (INIS)

    Highlights: • Less abundant isotopologue ions were utilized to decrease detector saturation. • A 25–50 fold increase in the upper limit of dynamic range was demonstrated. • Linear dynamic range was expanded without compromising mass resolution. - Abstract: The linear dynamic range (LDR) for quantitative liquid chromatography–mass spectrometry can be extended until ionization saturation is reached by using a number of target isotopologue ions in addition to the normally used target ion that provides the highest sensitivity. Less abundant isotopologue ions extend the LDR: the lower ion abundance decreases the probability of ion detector saturation. Effectively the sensitivity decreases and the upper limit of the LDR increases. We show in this paper that the technique is particularly powerful with a high resolution time of flight mass spectrometer because the data for all ions are automatically acquired, and we demonstrated this for four small organic molecules; the upper limits of LDRs increased by 25–50 times

  12. Satellite microwave remote sensing of North Eurasian inundation dynamics: development of coarse-resolution products and comparison with high-resolution synthetic aperture radar data

    International Nuclear Information System (INIS)

    Wetlands are not only primary producers of atmospheric greenhouse gases but also possess unique features that are favourable for application of satellite microwave remote sensing to monitoring their status and trend. In this study we apply combined passive and active microwave remote sensing data sets from the NASA sensors AMSR-E and QuikSCAT to map surface water dynamics over Northern Eurasia. We demonstrate our method on the evolution of large wetland complexes for two consecutive years from January 2006 to December 2007. We apply river discharge measurements from the Ob River along with land surface runoff simulations derived from the Pan-Arctic Water Balance Model during and after snowmelt in 2006 and 2007 to interpret the abundance of widespread flooding along the River Ob in early summer of 2007 observed in the remote sensing products. The coarse-resolution, 25 km, surface water product is compared to a high-resolution, 30 m, inundation map derived from ALOS PALSAR (Advanced Land Observation Satellite phased array L-band synthetic aperture radar) imagery acquired for 11 July 2006, and extending along a transect in the central Western Siberian Plain. We found that the surface water fraction derived from the combined AMSR-E/QuikSCAT data sets closely tracks the inundation mapped using higher-resolution ALOS PALSAR data.

  13. 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

  14. 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.)

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

    International Nuclear Information System (INIS)

    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 cm3. 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.)

  16. Crystallization-induced dynamic resolution R-epimer from 25-OCH3-PPD epimeric mixture.

    Science.gov (United States)

    Zhang, Sainan; Tang, Yun; Cao, Jiaqing; Zhao, Chen; Zhao, Yuqing

    2015-11-15

    25-OCH3-PPD is a promising antitumor dammarane sapogenin isolated from the total saponin-hydrolyzed extract of Panax ginseng berry and Panax notoginseng leaves. 20(R)-25-OCH3-PPD was more potent as an anti-cancer agent than 20(S)-25-OCH3-PPD and epimeric mixture of 25-OCH3-PPD. This paper describes the rapid separation process of the R-epimer of 25-OCH3-PPD from its epimeric mixture by crystallization-induced dynamic resolution (CIDR). The optimized CIDR process was based on single factor analysis and nine well-planned orthogonal design experiments (OA9 matrix). A rapid and sensitive reverse phase high-performance liquid chromatographic (HPLC) method with evaporative light-scattering detector (ELSD) was developed and validated for the quantitation of 25-OCH3-PPD epimeric mixture and crystalline product. Separation and quantitation were achieved with a silica column using a mobile phase consisting of methanol and water (87:13, v/v) at a flow rate of 1.0mL/min. The ELSD detection was performed at 50°C and 3L/min. Under conditions involving 3mL of 95% ethanol, 8% HCl, and a hermetically sealed environment for 72h, the maximum production of 25(R)-OCH3-PPD was achieved with a chemical purity of 97% and a total yield of 87% through the CIDR process. The 25(R)-OCH3-PPD was nearly completely separated from the 220mg 25-OCH3-PPD epimeric mixture. Overall, a simple and steady small-batch purification process for the large-scale production of 25(R)-OCH3-PPD from 25-OCH3-PPD epimeric mixture was developed. PMID:26491820

  17. Progress in BazookaSPECT: High-Resolution, Dynamic Scintigraphy with Large-Area Imagers

    OpenAIRE

    Miller, Brian W.; Barber, H. Bradford; Barrett, Harrison H.; Liu, Zhonglin; Nagarkar, Vivek V.; Furenlid, Lars R.

    2012-01-01

    We present recent progress in BazookaSPECT, a high-resolution, photon-counting gamma-ray detector. It is a new class of scintillation detector that combines columnar scintillators, image intensifiers, and CCD (charge-coupled device) or CMOS (complementary metal-oxide semiconductors) sensors for high-resolution imaging. A key feature of the BazookaSPECT paradigm is the capability to easily design custom detectors in terms of the desired intrinsic detector resolution and event detection rate. T...

  18. The physical understanding on dynamic readout/detection of super-resolution pits with nonlinear reverse saturation absorption thin films

    International Nuclear Information System (INIS)

    The physical mechanism and understanding behind dynamic readout/detection of super-resolution pits with a nonlinear reverse-saturation absorption active layer, such as an InSb active layer, is presented on the basis of experimental results of open-aperture z-scan measurements and pump–probe transient time response analysis. The super-resolution of an InSb active layer is a result of the formation of a sub-wavelength scatterer region at the center of the focused spot. The frequency response function also verifies that the cutoff frequency with an InSb active layer is clearly extended compared to when an InSb active layer is not used. The findings are useful for understanding the physical process of the far-field super-resolution effect with nonlinear reverse-saturation absorption characteristics. (paper)

  19. Hamming distance geometry of a protein conformational space. Application to the clustering of a 4 ns molecular dynamics trajectory of the HIV-1 integrase catalytic core

    CERN Document Server

    Laboulais, C; Le Bret, M; Gabarro-Arpa, J; Laboulais, Cyril; Ouali, Mohammed; Bret, Marc Le; Gabarro-Arpa, Jacques

    2001-01-01

    Protein structures can be encoded into binary sequences, these are used to define a Hamming distance in conformational space: the distance between two different molecular conformations is the number of different bits in their sequences. Each bit in the sequence arises from a partition of conformational space in two halves. Thus, the information encoded in the binary sequences is also used to characterize the regions of conformational space visited by the system. We apply this distance and their associated geometric structures, to the clustering and analysis of conformations sampled during a 4 ns molecular dynamics simulation of the HIV-1 integrase catalytic core. The cluster analysis of the simulation shows a division of the trajectory into two segments of 2.6 and 1.4 ns length, which are qualitatively different: the data points to the fact that equilibration is only reached at the end of the first segment. Some length of the paper is devoted to compare the Hamming distance to the r.m.s. deviation measure. Th...

  20. Three-dimensional modeling of the I-TevI homing endonuclease catalytic domain, a GIY-YIG superfamily member, using NMR restraints and Monte Carlo dynamics.

    Science.gov (United States)

    Bujnicki, J M; Rotkiewicz, P; Kolinski, A; Rychlewski, L

    2001-10-01

    Using a recent version of the SICHO algorithm for in silico protein folding, we made a blind prediction of the tertiary structure of the N-terminal, independently folded, catalytic domain (CD) of the I-TevI homing endonuclease, a representative of the GIY-YIG superfamily of homing endonucleases. The secondary structure of the I-TevI CD has been determined using NMR spectroscopy, but computational sequence analysis failed to detect any protein of known tertiary structure related to the GIY-YIG nucleases (Kowalski et al., Nucleic Acids Res., 1999, 27, 2115-2125). To provide further insight into the structure-function relationships of all GIY-YIG superfamily members, including the recently described subfamily of type II restriction enzymes (Bujnicki et al., Trends Biochem. Sci., 2000, 26, 9-11), we incorporated the experimentally determined and predicted secondary and tertiary restraints in a reduced (side chain only) protein model, which was minimized by Monte Carlo dynamics and simulated annealing. The subsequently elaborated full atomic model of the I-TevI CD allows the available experimental data to be put into a structural context and suggests that the GIY-YIG domain may dimerize in order to bring together the conserved residues of the active site. PMID:11739889

  1. High-resolution Time-lapse Imaging and Automated Analysis of Microtubule Dynamics in Living Human Umbilical Vein Endothelial Cells.

    Science.gov (United States)

    Braun, Alexander; Caesar, Nicole M; Dang, Kyvan; Myers, Kenneth A

    2016-01-01

    The physiological process by which new vasculature forms from existing vasculature requires specific signaling events that trigger morphological changes within individual endothelial cells (ECs). These processes are critical for homeostatic maintenance such as wound healing, and are also crucial in promoting tumor growth and metastasis. EC morphology is defined by the organization of the cytoskeleton, a tightly regulated system of actin and microtubule (MT) dynamics that is known to control EC branching, polarity and directional migration, essential components of angiogenesis. To study MT dynamics, we used high-resolution fluorescence microscopy coupled with computational image analysis of fluorescently-labeled MT plus-ends to investigate MT growth dynamics and the regulation of EC branching morphology and directional migration. Time-lapse imaging of living Human Umbilical Vein Endothelial Cells (HUVECs) was performed following transfection with fluorescently-labeled MT End Binding protein 3 (EB3) and Mitotic Centromere Associated Kinesin (MCAK)-specific cDNA constructs to evaluate effects on MT dynamics. PlusTipTracker software was used to track EB3-labeled MT plus ends in order to measure MT growth speeds and MT growth lifetimes in time-lapse images. This methodology allows for the study of MT dynamics and the identification of how localized regulation of MT dynamics within sub-cellular regions contributes to the angiogenic processes of EC branching and migration. PMID:27584860

  2. Dynamics and mechanisms of catalytic processes and hot chemistry. Progress report, March 1, 1982-February 28, 1983

    International Nuclear Information System (INIS)

    The characterization of photo-assistance and photochemical changes in reactions catalyzed with Wilkinson's Catalyst has been extended to include kinetic analysis and a preliminary determination of the main features in the action spectrum. Photo-assistance in olefin hydrogenation and photochemical transformation of the catalyst to promote olefin isomerization occur over distinct spectral regions. Kinetic analysis of the yield data indicates the metastable isomerization catalyst formed is long lived and operates with a substantial turnover number and corresponding high quantum yield. Products from the new reaction between sulfur dioxide and hexamethyldisilazane discovered in this laboratory were further characterized. This reaction represents a facile silylation process in the absence of acidic hydrogen which produces synthetically and analytically useful materials. The new solid product, ammonium trimethylsilyl sulfite, was studied in detail. This ionic compound has an unusually high vapor pressure at 250C, and the gas phase components in equilibrium with the solid were identified by FT-1R methods. A patent filed by DOE in this area is pending. The dynamical model developed in this laboratory to describe recoil processes has been applied to investigations of the moderated nuclear recoil technique for measuring thermal rate constants. The general applicability and constraints of the method have been identified from the results obtained in several model systems. The recoil spectrum for chlorine-36 produced via the (n,γ) process has been calculated from the prompt gamma ray spectrum and compared with that of chlorine-38 previously reported from this laboratory. 3 figures, 4 tables

  3. L-Lactate-mediated Dynamic Kinetic Resolution of α-Bromo Esters for Asymmetric Syntheses of α-Amino Acid Derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Yelim; Park, Kon Ji; Choi, Yun Soo; Lee, Myungsu; Park, Yong Sun [Konkuk Univ., Seoul (Korea, Republic of)

    2013-08-15

    We conclude that ethyl L-lactate is an effective and convenient chiral auxiliary for dynamic kinetic resolution of α-bromo esters in nucleophilic substitution with various amine nucleophiles. The methodology can provide a general procedure for asymmetric syntheses of dihydroquinoxalinones, dihydrobenzoxazinones and 1,1'-iminodicarboxylic acid derivatives. Simple and easy procedure in obtaining highly enantioenriched α-amino acid derivatives suggests that the dynamic kinetic resolution approach should be further developed. For asymmetric synthesis of α-substituted carboxylic acid derivatives, a variety of chiral auxiliaries have been used for the dynamic resolution of α-halo esters in nucleophilic substitution.1 For example, L-lactamide-mediated dynamic kinetic resolution of α-bromo esters was successfully used for the asymmetric preparation of α-aryloxy carboxylic acids and oxazin-2-ones.

  4. L-Lactate-mediated Dynamic Kinetic Resolution of α-Bromo Esters for Asymmetric Syntheses of α-Amino Acid Derivatives

    International Nuclear Information System (INIS)

    We conclude that ethyl L-lactate is an effective and convenient chiral auxiliary for dynamic kinetic resolution of α-bromo esters in nucleophilic substitution with various amine nucleophiles. The methodology can provide a general procedure for asymmetric syntheses of dihydroquinoxalinones, dihydrobenzoxazinones and 1,1'-iminodicarboxylic acid derivatives. Simple and easy procedure in obtaining highly enantioenriched α-amino acid derivatives suggests that the dynamic kinetic resolution approach should be further developed. For asymmetric synthesis of α-substituted carboxylic acid derivatives, a variety of chiral auxiliaries have been used for the dynamic resolution of α-halo esters in nucleophilic substitution.1 For example, L-lactamide-mediated dynamic kinetic resolution of α-bromo esters was successfully used for the asymmetric preparation of α-aryloxy carboxylic acids and oxazin-2-ones

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

    Energy Technology Data Exchange (ETDEWEB)

    Chen, J.; Zhuang, G., E-mail: ge-zhuang@hust.edu.cn; Li, Q.; Liu, Y.; Gao, L.; Zhou, Y. N.; Jian, X.; Xiong, C. Y.; Wang, Z. J. [State Key Laboratory of Advanced Electromagnetic Engineering and Technology, Huazhong University of Science and Technology, Wuhan 430074 (China); Brower, D. L.; Ding, W. X. [Department of Physics and Astronomy, University of California Los Angeles, Los Angeles, California 90095 (United States)

    2014-11-15

    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 < 0.1° and minimum spatial resolution ∼15 mm. High resolution permits investigation of fast equilibrium dynamics as well as magnetic and density 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.

  6. 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.

  7. Measuring the dynamics of second-order photon correlation functions inside a pulse with picosecond time resolution

    DEFF Research Database (Denmark)

    Assmann, Marc; Veit, Franziska; Tempel, Jean-Sebastian;

    2010-01-01

    a fixed repetition rate, and well defined energy, can be monitored after each pulsed laser excitation. The technique provides further insight into the quantum optical properties of pulsed light emission from semiconductor nanostructures, and the dynamics inside a pulse, on the subnanosecond time......We present a detailed discussion of a recently demonstrated experimental technique capable of measuring the orrelation function of a pulsed light source with picosecond time resolution. The measurement involves a streak camera in single photon counting mode, which is modified such that a signal at...

  8. HIGH-RESOLUTION LABORATORY SPECTRA ON THE λ131 CHANNEL OF THE AIA INSTRUMENT ON BOARD THE SOLAR DYNAMICS OBSERVATORY

    International Nuclear Information System (INIS)

    Extreme ultraviolet spectra of C, O, F, Ne, Si, S, Ar, Ca, Fe, and Ni have been excited in an electron beam ion trap and studied with much higher resolution than available on Solar Dynamics Observatory (SDO) in order to ascertain the spectral composition of the SDO observations. We presently show our findings in the wavelength range 124-134 Å, which encompasses the λ131 observation channel of the Atmospheric Imaging Assembly (AIA). While the general interpretation of the spectral composition of the λ131 Fe channel is being corroborated, a number of new lines have been observed that might help to improve the diagnostic value of the SDO/AIA data

  9. Interaction Networks in Protein Folding via Atomic-Resolution Experiments and Long-Time-Scale Molecular Dynamics Simulations.

    Science.gov (United States)

    Sborgi, Lorenzo; Verma, Abhinav; Piana, Stefano; Lindorff-Larsen, Kresten; Cerminara, Michele; Santiveri, Clara M; Shaw, David E; de Alba, Eva; Muñoz, Victor

    2015-05-27

    The integration of atomic-resolution experimental and computational methods offers the potential for elucidating key aspects of protein folding that are not revealed by either approach alone. Here, we combine equilibrium NMR measurements of thermal unfolding and long molecular dynamics simulations to investigate the folding of gpW, a protein with two-state-like, fast folding dynamics and cooperative equilibrium unfolding behavior. Experiments and simulations expose a remarkably complex pattern of structural changes that occur at the atomic level and from which the detailed network of residue-residue couplings associated with cooperative folding emerges. Such thermodynamic residue-residue couplings appear to be linked to the order of mechanistically significant events that take place during the folding process. Our results on gpW indicate that the methods employed in this study are likely to prove broadly applicable to the fine analysis of folding mechanisms in fast folding proteins. PMID:25924808

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

    OpenAIRE

    Carsten Kirkeby; Maren Wellenreuther; Mikkel Brydegaard

    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 ...

  11. A high resolution three-dimensional model system for baroclinic estuarine dynamics and passive pollutant dispersion

    International Nuclear Information System (INIS)

    In its lower part the Elbe estuary is characterized by a significant influence of baroclinicity connected with fresh water discharge and strong small scale variations of bottom topography, in the upper part pure fresh water conditions prevail. The system of models therefore consists of high resolution baroclinic and barotropic versions, a basic version of 250 m resolution covering the total estuary and finer segments (50-100 m resolution) being applied to areas of specific interest. The shallow water equations are formulated semi-implicitly to yield a suitable discretization of the space and time domain; the drying of tidal flats is handled without giving rise to shockwave-like disturbance in the velocity field. The model has been extended to treat the transport of passive tracers by applying a 'Monte-Carlo'-technique. The transformation into the Lagrangian formulation uses linear interpolation and some modifications taking into account the high variability of the flow field and the complex morphology. Two areas have been chosen - the brackish water zone and the fresh water zone just seaward of Hamburg - to simulate the dispersion of a number of released passive tracers under tidal influence. Results are obtained for release near the surface and release evenly distributed over the water depth. The calculated particle paths and particle distributions generally show a large variability, depending on the location and the tidal phase of insertion. (orig./HP)

  12. High-Resolution Optical Doppler Tomography for in Vitro and in Vivo Fluid Flow Dynamics

    Directory of Open Access Journals (Sweden)

    Cheng-Jen Chang

    2003-06-01

    Full Text Available Background: The objective of our research was to use a noninvasive tomographic imagingtechnique with high spatial resolution (2-15 μm to characterize and monitorfluid flow and the microvasculature in highly scattering biological tissues atuser-specified discrete locations.Methods: The technique of optical Doppler tomography (ODT combines laserDoppler flowmetry (LDF with optical coherence tomography to obtainhigh-resolution tomographic velocity and structural images of static andmoving constituents in highly scattering biological tissues. We present ODTstructural and velocity images using in vitro turbid samples of a circular conduitinfused with a suspension of polymer microspheres. At a thin rectangularcross-section of the conduit, the Intralipid flow was measured. Bloodflow velocity was measured in vivo in the ear of rodent skin.Results: In first model, the ODT velocity images demonstrated beads near the centerof the conduit moving faster than those near the circular wall. In the secondmodel, the ODT velocity images indicated that laminar flow was fastestalong the central axis of the conduit. Blood flow in 2 small veins with diametersof 70 and 40 μm, respectively, and an artery with diameter of 25 μm,was clearly identified in a rodent model.Conclusion: In our preliminary in vitro and in vivo studies on turbid samples and modelvasculatures, we determined that the application of ODT to characterize andimage blood flow with high spatial resolution at discrete user-specified locationsin highly scattering biological tissues is feasible.

  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. 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

  15. Atypically enhancing hepatic cavernous hemangiomas: high-spatial-resolution gadolinium-enhanced triphasic dynamic gradient-recalled-echo imaging findings

    International Nuclear Information System (INIS)

    We retrospectively investigated the appearance and frequency of atypically enhancing cavernous hemangiomas with high-spatial-resolution (512 x 224 matrix) gadolinium-enhanced triphasic dynamic gradient-recalled-echo (GRE) MR images. Images of 132 hepatic cavernous hemangiomas (ranging in size from 4 to 72 mm; mean size 17.2 mm) in 95 patients (42 men and 53 women; age range 25-85 years; mean age 54 years) were retrospectively reviewed by two independent radiologists. Forty (30%) of 132 lesions atypically enhanced. Smaller hemangiomas (≤15 mm) more frequently (29%) showed early entire enhancement with or without arterio-portal shunting in the hepatic arterial-dominant phase (p<0.001); most of them showed hyperintense complete fill-in in the equilibrium phase and were readily characterized. ''Bright dot'' or minimal peripheral enhancement in the equilibrium phase was seen in a small number of lesions (6% each). With T2-weighted images, 130 (98%) lesions showed moderately to very high signal intensity and only 2 (2%) with minimal peripheral enhancement showed hyperintensity of slight degree. The high-spatial-resolution dynamic GRE images clearly revealed minute enhancement characteristics of hemangiomas. Although moderately to very high signal intensity with T2-weighted MR images is informative for the diagnosis of most cavernous hemangiomas, when a lesion shows minimal peripheral enhancement in the equilibrium phase and hyperintensity of slight degree with T2-weighted images, further follow-up or biopsy may be warranted to discriminate hypovascular metastases. (orig.)

  16. Unraveling the Architecture and Structural Dynamics of Pathogens by High-Resolution in vitro Atomic Force Microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Malkin, A J; Plomp, M; Leighton, T J; McPherson, A; Wheeler, K E

    2005-04-12

    Progress in structural biology very much depends upon the development of new high-resolution techniques and tools. Despite decades of study of viruses, bacteria and bacterial spores and their pressing importance in human medicine and biodefense, many of their structural properties are poorly understood. Thus, characterization and understanding of the architecture of protein surface and internal structures of pathogens is critical to elucidating mechanisms of disease, immune response, physicochemical properties, environmental resistance and development of countermeasures against bioterrorist agents. Furthermore, even though complete genome sequences are available for various pathogens, the structure-function relationships are not understood. Because of their lack of symmetry and heterogeneity, large human pathogens are often refractory to X-ray crystallographic analysis or reconstruction by cryo-electron microscopy (cryo-EM). An alternative high-resolution method to examine native structure of pathogens is atomic force microscopy (AFM), which allows direct visualization of macromolecular assemblies at near-molecular resolution. The capability to image single pathogen surfaces at nanometer scale in vitro would profoundly impact mechanistic and structural studies of pathogenesis, immunobiology, specific cellular processes, environmental dynamics and biotransformation.

  17. Improvements in High Speed, High Resolution Dynamic Digital Image Correlation for Experimental Evaluation of Composite Drive System Components

    Science.gov (United States)

    Kohlman, Lee W.; Ruggeri, Charles R.; Roberts, Gary D.; Handschuh, Robert Frederick

    2013-01-01

    Composite materials have the potential to reduce the weight of rotating drive system components. However, these components are more complex to design and evaluate than static structural components in part because of limited ability to acquire deformation and failure initiation data during dynamic tests. Digital image correlation (DIC) methods have been developed to provide precise measurements of deformation and failure initiation for material test coupons and for structures under quasi-static loading. Attempts to use the same methods for rotating components (presented at the AHS International 68th Annual Forum in 2012) are limited by high speed camera resolution, image blur, and heating of the structure by high intensity lighting. Several improvements have been made to the system resulting in higher spatial resolution, decreased image noise, and elimination of heating effects. These improvements include the use of a high intensity synchronous microsecond pulsed LED lighting system, different lenses, and changes in camera configuration. With these improvements, deformation measurements can be made during rotating component tests with resolution comparable to that which can be achieved in static tests

  18. Varying the resolution of the Rouse model on temporal and spatial scales: application to multiscale modelling of DNA dynamics

    CERN Document Server

    Rolls, Edward; Erban, Radek

    2016-01-01

    A multi-resolution bead-spring model for polymer dynamics is developed as a generalization of the Rouse model. A polymer chain is described using beads of variable sizes connected by springs with variable spring constants. A numerical scheme which can use different timesteps to advance the positions of different beads is presented and analyzed. The position of a particular bead is only updated at integer multiples of the timesteps associated with its connecting springs. This approach extends the Rouse model to a multiscale model on both spatial and temporal scales, allowing simulations of localized regions of a polymer chain with high spatial and temporal resolution, while using a coarser modelling approach to describe the rest of the polymer chain. A method for changing the model resolution on-the-fly is developed using the Metropolis-Hastings algorithm. It is shown that this approach maintains key statistics of the end-to-end distance and diffusion of the polymer filament and makes computational savings whe...

  19. Improved resolution and reliability in dynamic PET using Bayesian regularization of MRTM2

    DEFF Research Database (Denmark)

    Agn, Mikael; Svarer, Claus; Frokjaer, Vibe G.; Greve, Douglas N.; Knudsen, Gitte M.; Van Leemput, Koen

    This paper presents a mathematical model that regularizes dynamic PET data by using a Bayesian framework. We base the model on the well known two-parameter multilinear reference tissue method MRTM2 and regularize on the assumption that spatially close regions have similar parameters. The developed...

  20. High-resolution observations of active region moss and its dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Morton, R. J.; McLaughlin, J. A., E-mail: richard.morton@northumbria.ac.uk [Department of Mathematics and Information Sciences, Northumbria University, Newcastle Upon Tyne, NE1 8ST (United Kingdom)

    2014-07-10

    The High Resolution Coronal Imager has provided the sharpest view of the EUV corona to date. In this paper, we exploit its impressive resolving power to provide the first analysis of the fine-scale structure of moss in an active region. The data reveal that the moss is made up of a collection of fine threads that have widths with a mean and standard deviation of 440 ± 190 km (FWHM). The brightest moss emission is located at the visible head of the fine-scale structure and the fine structure appears to extend into the lower solar atmosphere. The emission decreases along the features, implying that the lower sections are most likely dominated by cooler transition region plasma. These threads appear to be the cool, lower legs of the hot loops. In addition, the increased resolution allows for the first direct observation of physical displacements of the moss fine structure in a direction transverse to its central axis. Some of these transverse displacements demonstrate periodic behavior, which we interpret as a signature of kink (Alfvénic) waves. Measurements of the properties of the transverse motions are made and the wave motions have means and standard deviations of 55 ± 37 km for the transverse displacement amplitude, 77 ± 33 s for the period, and 4.7 ± 2.5 km s{sup –1} for the velocity amplitude. The presence of waves in the transition region of hot loops could have important implications for the heating of active regions.

  1. Dynamic Block-Based Parameter Estimation for MRF Classification of High-Resolution Images

    OpenAIRE

    Aghighi, Hossein; Trinder, John; Tarabalka, Yuliya; Lim, Samsung

    2014-01-01

    A Markov random field is a graphical model that is commonly used to combine spectral information and spatial context into image classification problems. The contributions of the spatial versus spectral energies are typically defined by using a smoothing parameter, which is often set empirically. We propose a new framework to estimate the smoothing parameter. For this purpose, we introduce the new concepts of dynamic blocks and class label co-occurrence matrices. The estimation is then based o...

  2. Resolution of Ibuprofen Ester by Catalytic Antibodies in Water-miscible Organic-solvents%水-有机溶剂混溶体系中催化抗体催化拆分布洛芳脂

    Institute of Scientific and Technical Information of China (English)

    杨根生; 应黎; 欧志敏; 姚善泾

    2009-01-01

    The asymmetric hydrolysis of racemic ibuprofen ester is one of the most important methods for chiral separation of ibuprofen. In this work, a catalytic antibody that accelerates the rate of enantioselective hydrolysis of ibuprofen methyl ester was obtained against an immunogen consisting of tetrahedral phosphonatc hapten attached to bovine serum albumin (BSA). The catalytic activity of the catalytic antibody in the water-miscible organic-solvent system composed of a buffer solution and TV, .N-dimethylformamide (DMF) was studied. With 6% DMF in the buffer solution (containing catalytic antibody 0.25 umol, 0.2 mol·L-1 phosphate buffer, pH 8) at 37℃ for 10 h, a good conversion (48.7%) and high cnantiomeric excess (>99%) could be reached. The kinetic analysis of the cata-lytic antibody-catalyzed reaction showed that the hydrolysis in the water-miscible organic-solvent system with DMF in buffer solution followed the Michaelis-Menten kinetics. The catalytic efficiency (kcat/km) was enhanced to 151.91 L·mmol-1·min-1, twice as large as that for the buffer solution only.

  3. Dynamics of Saturn’s 2010 Great White Spot from high-resolution Cassini ISS observations

    Science.gov (United States)

    Hueso, Ricardo; Sánchez-Lavega, A.; del Río-Gaztelurrutia, T.

    2012-10-01

    On December 5th 2010 a storm erupted in Saturn’s North Temperate latitudes which were experiencing early spring season. The storm quickly developed to a planet-wide disturbance of the Great White Spot type. The ISS instrument onboard Cassini acquired its first images of the storm on 23th December 2010 and performed repeated observations with a variety of spatial resolutions over the nearly 10 months period the storm continued active. Here we present an analysis of two of the image sequences with better spatial resolution of the mature storm when it was fully developed and very active. We used an image correlation algorithm to measure the cloud motions obtained from images separated 20 minutes and obtained 16,000 wind tracers in a domain of 60 degrees longitude per 20 degrees in latitude. Intense zonal and meridional motions accompanied the storm and reached values of 120 m/s in particular regions of the active storm. The storm released a chain of anticyclonic and cyclonic vortices at planetocentric latitudes of 36° and 32° respectively. The short time difference between the images results in estimated wind uncertainties of 15 m/s that did not allow to perform a complete analysis of the turbulence and kinetic spectrum of the motions. We identify locations of the updrafts and link those with the morphology in different observing filters. The global behaviour of the storm was examined in images separated by 10 hours confirming the intensity of the winds and the global behaviour of the vortices. Acknowledgments: This work was supported by the Spanish MICIIN project AYA2009-10701 with FEDER funds, by Grupos Gobierno Vasco IT-464-07 and by Universidad País Vasco UPV/EHU through program UFI11/55.

  4. Dynamics of Catalyst Nanoparticles

    DEFF Research Database (Denmark)

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

    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...

  5. Path Integral Molecular Dynamics within the Grand Canonical-like Adaptive Resolution Technique: Quantum-Classical Simulation of Liquid Water

    CERN Document Server

    Agarwal, Animesh

    2015-01-01

    Quantum effects due to the spatial delocalization of light atoms are treated in molecular simulation via the path integral technique. Among several methods, Path Integral (PI) Molecular Dynamics (MD) is nowadays a powerful tool to investigate properties induced by spatial delocalization of atoms; however computationally this technique is very demanding. The abovementioned limitation implies the restriction of PIMD applications to relatively small systems and short time scales. One possible solution to overcome size and time limitation is to introduce PIMD algorithms into the Adaptive Resolution Simulation Scheme (AdResS). AdResS requires a relatively small region treated at path integral level and embeds it into a large molecular reservoir consisting of generic spherical coarse grained molecules. It was previously shown that the realization of the idea above, at a simple level, produced reasonable results for toy systems or simple/test systems like liquid parahydrogen. Encouraged by previous results, in this ...

  6. Carbon cycle dynamics and solar activity embedded in a high-resolution 14C speleothem record from Belize, Central America

    Science.gov (United States)

    Lechleitner, Franziska A.; Breitenbach, Sebastian F. M.; McIntyre, Cameron; Asmerom, Yemane; Prufer, Keith M.; Polyak, Victor; Culleton, Brendan J.; Kennett, Douglas J.; Eglinton, Timothy I.; Baldini, James U. L.

    2015-04-01

    Speleothem 14C has recently emerged as a potentially powerful proxy for climate reconstruction. Several studies have highlighted the link between karst hydrology and speleothem 14C content, and a number of possible causes for this relationship have been proposed, such as dripwater flow dynamics in the karst and changes in soil organic matter (SOM) turnover time (e.g. Griffiths et al., 2012). Here we present a high resolution 14C record for a stalagmite (YOK-I) from Yok Balum cave in southern Belize, Central America. YOK-I grew continuously over the last 2000 years, and has been dated very precisely with the U-Th method (40 dates, mean uncertainty ventilation and hydrologic resilience to seismic activity, Journal of Cave and Karst Studies

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

    Science.gov (United States)

    Kirkeby, Carsten; 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 2.5 mm(2) 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 could distinguish three insect clusters based on morphology and found that two contained insects predominantly recorded above the field in the evening, whereas the third was formed by insects near the forest at around 21:30. Together our results demonstrate the capability of lidar for distinguishing different types of insect during flight and quantifying their movements. PMID:27375089

  8. 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 <2.5 mm2 in cross-section) moved across the field and clustered near the light trap around 22:00 local time, while larger 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...

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

    Science.gov (United States)

    Kirkeby, Carsten; Wellenreuther, Maren; Brydegaard, Mikkel

    2016-07-01

    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 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 could distinguish three insect clusters based on morphology and found that two contained insects predominantly recorded above the field in the evening, whereas the third was formed by insects near the forest at around 21:30. Together our results demonstrate the capability of lidar for distinguishing different types of insect during flight and quantifying their movements.

  10. Measurement of DNA Translocation Dynamics in a Solid-State Nanopore at 100 ns Temporal Resolution.

    Science.gov (United States)

    Shekar, Siddharth; Niedzwiecki, David J; Chien, Chen-Chi; Ong, Peijie; Fleischer, Daniel A; Lin, Jianxun; Rosenstein, Jacob K; Drndić, Marija; Shepard, Kenneth L

    2016-07-13

    Despite the potential for nanopores to be a platform for high-bandwidth study of single-molecule systems, ionic current measurements through nanopores have been limited in their temporal resolution by noise arising from poorly optimized measurement electronics and large parasitic capacitances in the nanopore membranes. Here, we present a complementary metal-oxide-semiconductor (CMOS) nanopore (CNP) amplifier capable of low noise recordings at an unprecedented 10 MHz bandwidth. When integrated with state-of-the-art solid-state nanopores in silicon nitride membranes, we achieve an SNR of greater than 10 for ssDNA translocations at a measurement bandwidth of 5 MHz, which represents the fastest ion current recordings through nanopores reported to date. We observe transient features in ssDNA translocation events that are as short as 200 ns, which are hidden even at bandwidths as high as 1 MHz. These features offer further insights into the translocation kinetics of molecules entering and exiting the pore. This platform highlights the advantages of high-bandwidth translocation measurements made possible by integrating nanopores and custom-designed electronics. PMID:27332998

  11. High-resolution dynamic downscaling of CMIP5 output over the Tropical Andes

    Science.gov (United States)

    Reichler, Thomas; Andrade, Marcos; Ohara, Noriaki

    2015-04-01

    Our project is targeted towards making robust predictions of future changes in climate over the tropical part of the South American Andes. This goal is challenging, since tropical lowlands, steep mountains, and snow covered subarctic surfaces meet over relatively short distances, leading to distinct climate regimes within the same domain and pronounced spatial gradients in virtually every climate quantity. We use an innovative approach to solve this problem, including several quadruple nested versions of WRF, a systematic validation strategy to find the version of WRF that best fits our study region, spatial resolutions at the kilometer scale, 20-year-long simulation periods, and bias-corrected output from various CMIP5 simulations that also include the multi-model mean of all CMIP5 models. We show that the simulated changes in climate are consistent with the results from the global climate models and also consistent with two different versions of WRF. We also discuss the expected changes in snow and ice, derived from off-line coupling the regional simulations to a carefully calibrated snow and ice model.

  12. The resolution of reservoir dynamics with noise based technologies: A case study from the 2006 Basel injection experiment

    Science.gov (United States)

    Hillers, Gregor; Husen, Stephan; Obermann, Anne; Planes, Thomas; Campillo, Michel; Larose, Eric

    2014-05-01

    We explore the applicability of noise-based monitoring and imaging techniques in the context of the 2006 Basel stimulation experiment using data from five borehole velocimeters and five surface accelerometers located around the injection site. We observe a significant perturbation of medium properties associated with the reservoir stimulation. The transient perturbation, with a duration of 20-30 days, reaches its maximum about 15 days after shut in, when microseismic activity has ceased; it is thus associated with aseismic deformation. Inverting relative velocity change and decorrelation observations using techniques developed and applied on laboratory and local to regional seismological scales, we can image the associated deformation pattern. We discuss limits of the the frequency- and lapse-time dependent resolution and suggestions for improvements considering the 3-D network geometry together with wave propagation models. The depth sensitivity of the analyzed wave field indicates resolution of perturbation in the shallow parts of the sedimentary layer above the stimulated deep volume located in the crystalline base layer. The deformation pattern is similar to InSAR/satellite observations associated with CO2 sequestration experiments, and indicates the transfer of deformation beyond scales associated with the instantaneously stimulated volume. Our detection and localization of delayed induced shallow aseismic transient deformation indicates that monitoring the evolution of reservoir properties using the ambient seismic field provides observables that complement information obtained with standard microseismic approaches. The results constitute a significant advance for the resolution of reservoir dynamics; the technology has the potential to provide critical constraints in related geotechnical situations associated with fluid injection, fracking, (nuclear) waste management, and carbon capture and storage.

  13. Flow Instability Detected by High-Resolution Computational Fluid Dynamics in Fifty-Six Middle Cerebral Artery Aneurysms.

    Science.gov (United States)

    Varble, Nicole; Xiang, Jianping; Lin, Ning; Levy, Elad; Meng, Hui

    2016-06-01

    Recent high-resolution computational fluid dynamics (CFD) studies have detected persistent flow instability in intracranial aneurysms (IAs) that was not observed in previous in silico studies. These flow fluctuations have shown incidental association with rupture in a small aneurysm dataset. The aims of this study are to explore the capabilities and limitations of a commercial cfd solver in capturing such velocity fluctuations, whether fluctuation kinetic energy (fKE) as a marker to quantify such instability could be a potential parameter to predict aneurysm rupture, and what geometric parameters might be associated with such fluctuations. First, we confirmed that the second-order discretization schemes and high spatial and temporal resolutions are required to capture these aneurysmal flow fluctuations. Next, we analyzed 56 patient-specific middle cerebral artery (MCA) aneurysms (12 ruptured) by transient, high-resolution CFD simulations with a cycle-averaged, constant inflow boundary condition. Finally, to explore the mechanism by which such flow instabilities might arise, we investigated correlations between fKE and several aneurysm geometrical parameters. Our results show that flow instabilities were present in 8 of 56 MCA aneurysms, all of which were unruptured bifurcation aneurysms. Statistical analysis revealed that fKE could not differentiate ruptured from unruptured aneurysms. Thus, our study does not lend support to these flow instabilities (based on a cycle-averaged constant inflow as opposed to peak velocity) being a marker for rupture. We found a positive correlation between fKE and aneurysm size as well as size ratio. This suggests that the intrinsic flow instability may be associated with the breakdown of an inflow jet penetrating the aneurysm space. PMID:27109451

  14. Dynamic fault trees resolution: A conscious trade-off between analytical and simulative approaches

    Energy Technology Data Exchange (ETDEWEB)

    Chiacchio, F., E-mail: chiacchio@dmi.unict.it [Dipartimento di Matematica e Informatica-DMI, Universita degli Studi di Catania (Italy); Compagno, L., E-mail: lco@diim.unict.it [Dipartimento di Ingegneria Industriale e Meccanica-DIIM, Universita degli Studi di Catania (Italy); D' Urso, D., E-mail: ddurso@diim.unict.it [Dipartimento di Ingegneria Industriale e Meccanica-DIIM, Universita degli Studi di Catania (Italy); Manno, G., E-mail: gmanno@dmi.unict.it [Dipartimento di Matematica e Informatica-DMI, Universita degli Studi di Catania (Italy); Trapani, N., E-mail: ntrapani@diim.unict.it [Dipartimento di Ingegneria Industriale e Meccanica-DIIM, Universita degli Studi di Catania (Italy)

    2011-11-15

    Safety assessment in industrial plants with 'major hazards' requires a rigorous combination of both qualitative and quantitative techniques of RAMS. Quantitative assessment can be executed by static or dynamic tools of dependability but, while the former are not sufficient to model exhaustively time-dependent activities, the latter are still too complex to be used with success by the operators of the industrial field. In this paper we present a review of the procedures that can be used to solve quite general dynamic fault trees (DFT) that present a combination of the following characteristics: time dependencies, repeated events and generalized probability failure. Theoretical foundations of the DFT theory are discussed and the limits of the most known DFT tools are presented. Introducing the concept of weak and strong hierarchy, the well-known modular approach is adapted to study a more generic class of DFT. In order to quantify the approximations introduced, an ad-hoc simulative environment is used as benchmark. In the end, a DFT of an accidental scenario is analyzed with both analytical and simulative approaches. Final results are in good agreement and prove how it is possible to implement a suitable Monte Carlo simulation with the features of a spreadsheet environment, able to overcome the limits of the analytical tools, thus encouraging further researches along this direction. - Highlights: > Theoretical foundations of the DFT are reviewed and the limits of the analytical techniques are assessed. > Hierarchical technique is discussed, introducing the concepts of weak and strong equivalence. > Simulative environment developed with a spreadsheet electronic document is tested. > Comparison between the simulative and the analytical results is performed. > Classification of which technique is more suitable is provided, depending on the complexity of the DFT.

  15. Dynamic fault trees resolution: A conscious trade-off between analytical and simulative approaches

    International Nuclear Information System (INIS)

    Safety assessment in industrial plants with 'major hazards' requires a rigorous combination of both qualitative and quantitative techniques of RAMS. Quantitative assessment can be executed by static or dynamic tools of dependability but, while the former are not sufficient to model exhaustively time-dependent activities, the latter are still too complex to be used with success by the operators of the industrial field. In this paper we present a review of the procedures that can be used to solve quite general dynamic fault trees (DFT) that present a combination of the following characteristics: time dependencies, repeated events and generalized probability failure. Theoretical foundations of the DFT theory are discussed and the limits of the most known DFT tools are presented. Introducing the concept of weak and strong hierarchy, the well-known modular approach is adapted to study a more generic class of DFT. In order to quantify the approximations introduced, an ad-hoc simulative environment is used as benchmark. In the end, a DFT of an accidental scenario is analyzed with both analytical and simulative approaches. Final results are in good agreement and prove how it is possible to implement a suitable Monte Carlo simulation with the features of a spreadsheet environment, able to overcome the limits of the analytical tools, thus encouraging further researches along this direction. - Highlights: → Theoretical foundations of the DFT are reviewed and the limits of the analytical techniques are assessed. → Hierarchical technique is discussed, introducing the concepts of weak and strong equivalence. → Simulative environment developed with a spreadsheet electronic document is tested. → Comparison between the simulative and the analytical results is performed. → Classification of which technique is more suitable is provided, depending on the complexity of the DFT.

  16. Solid-State NMR on bacterial cells: selective cell wall signal enhancement and resolution improvement using dynamic nuclear polarization

    International Nuclear Information System (INIS)

    Dynamic nuclear polarization (DNP) enhanced solid-state nuclear magnetic resonance (NMR) has recently emerged as a powerful technique for the study of material surfaces. In this study, we demonstrate its potential to investigate cell surface in intact cells. Using Bacillus subtilis bacterial cells as an example, it is shown that the polarizing agent 1-(TEMPO-4-oxy)-3-(TEMPO-4-amino)propan-2-ol (TOTAPOL) has a strong binding affinity to cell wall polymers (peptidoglycan). This particular interaction is thoroughly investigated with a systematic study on extracted cell wall materials, disrupted cells, and entire cells, which proved that TOTAPOL is mainly accumulating in the cell wall. This property is used on one hand to selectively enhance or suppress cell wall signals by controlling radical concentrations and on the other hand to improve spectral resolution by means of a difference spectrum. Comparing DNP-enhanced and conventional solid-state NMR, an absolute sensitivity ratio of 24 was obtained on the entire cell sample. This important increase in sensitivity together with the possibility of enhancing specifically cell wall signals and improving resolution really opens new avenues for the use of DNP-enhanced solid-state NMR as an on-cell investigation tool. (authors)

  17. A 26 year high-resolution dynamical downscaling over the Wasatch Mountains: Synoptic effects on winter precipitation performance

    Science.gov (United States)

    Scalzitti, Jason; Strong, Courtenay; Kochanski, Adam K.

    2016-04-01

    A 26 year high-resolution dynamical downscaling over the Wasatch Mountains of Utah, USA, was performed using the Weather Research and Forecasting model with initial and boundary conditions derived from Climate Forecast System Reanalysis. Precipitation validation was conducted on the inner (4 km resolution) domain with Snowpack Telemetry (SNOTEL) and Parameter-elevation Regressions on Independent Slopes Model data sets. Analysis of seasonal performance reveals the model's overall good skill at reproducing the spatial distribution of precipitation. Annual precipitation validates within ˜20% of SNOTEL. The largest monthly biases occurred in December-January (˜+30%) stemming from a small set of high-precipitation events. Composite analysis of cold season days with large positive or negative precipitation biases reveals two distinct synoptic regimes with significantly different moisture, temperature, and circulation patterns that respectively enhanced geopotential height and moisture biases consistent with the sign of their mean precipitation biases. The number of cold season days with large (>5 mm) positive precipitation bias was negatively correlated with El Niño (r = - 0.55), indicating storm track-related effects on the sign of the bias consistent with the distinct synoptic regimes revealed by the above-noted composite analyses.

  18. Characterization of Aqueous Peroxomolybdates with Catalytic Applicability

    OpenAIRE

    Taube, Fabian

    2003-01-01

    Abstract This thesis is a summary of five papers, containing equilibrium and structure studies of aqueous molybdate and peroxomolybdate species. Some of the peroxomolybdate species have also been studied in terms of their dynamic and catalytic properties. The primary objective was to characterize species with potential catalytic activity, with emphasis on thebleach process of kraft pulp. For this, potentiometry, EXAFS and 17O, 31P, 1H and 95 Mo NMR have been used. The molybdate speciation in ...

  19. 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

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

    Directory of Open Access Journals (Sweden)

    E. E. Jafarov

    2012-01-01

    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. Input parameters to the model are spatial datasets of mean monthly air temperature and precipitation, prescribed thermal properties of the multilayered soil column, and water content which 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 preliminary modeling results based on input of 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 CALM active layer monitoring stations. Calibrated model was used to address possible ground temperature changes for the 21st century. The model simulation results show the widespread permafrost degradation in Alaska could begin in 2040–2099 time frame within the vast area southward from the Brooks Range except for the high altitudes of the Alaska Range and Wrangell Mountains.

  1. 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.

  2. Harmonically matched grating-based full-field quantitative high-resolution phase microscope for observing dynamics of transparent biological samples

    OpenAIRE

    Wu, Jigang; Yaqoob, Zahid; Heng, Xin; Yang, Changhuei

    2007-01-01

    We have developed a full-field high resolution quantitative phase imaging technique for observing dynamics of transparent biological samples. By using a harmonically matched diffraction grating pair (600 and 1200 lines/mm), we were able to obtain non-trivial phase difference (other than 0° or 180°) between the output ports of the gratings. Improving upon our previous design, our current system mitigates astigmatism artifacts and is capable of high resolution imaging. This system also em...

  3. 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

  4. Point-process high-resolution representations of heartbeat dynamics for multiscale analysis: A CHF survivor prediction study.

    Science.gov (United States)

    Valenza, G; Wendt, H; Kiyono, K; Hayano, J; Watanabe, E; Yamamoto, Y; Abry, P; Barbieri, R

    2015-08-01

    Multiscale analysis of human heartbeat dynamics has been proved effective in characterizeing cardiovascular control physiology in health and disease. However, estimation of multiscale properties can be affected by the interpolation procedure used to preprocess the unevenly sampled R-R intervals derived from the ECG. To this extent, in this study we propose the estimation of wavelet coefficients and wavelet leaders on the output of inhomogeneous point process models of heartbeat dynamics. The RR interval series is modeled using probability density functions (pdfs) characterizing and predicting the time until the next heartbeat event occurs, as a linear function of the past history. Multiscale analysis is then applied to the pdfs' instantaneous first order moment. The proposed approach is tested on experimental data gathered from 57 congestive heart failure (CHF) patients by evaluating the recognition accuracy in predicting survivor and non-survivor patients, and by comparing performances from the informative point-process based interpolation and non-informative spline-based interpolation. Results demonstrate that multiscale analysis of point-process high-resolution representations achieves the highest prediction accuracy of 65.45%, proving our method as a promising tool to assess risk prediction in CHF patients. PMID:26736666

  5. Spatiotemporal Resolution of Rab9 and CI-MPR Dynamics in the Endocytic Pathway.

    Science.gov (United States)

    Kucera, Ana; Borg Distefano, Marita; Berg-Larsen, Axel; Skjeldal, Frode; Repnik, Urska; Bakke, Oddmund; Progida, Cinzia

    2016-03-01

    Rab9 is a small GTPase that localizes to the trans-Golgi Network (TGN) and late endosomes. Its main function has long been connected to the recycling of mannose-6-phosphate receptors (MPRs). However, recent studies link Rab9 also to autophagy and lysosome biogenesis. In this paper, using confocal imaging, we characterize for the first time the live dynamics of the Rab9 constitutively active mutant, Rab9Q66L. We find that it localizes predominantly to late endosomes and that its expression in HeLa cells disperses TGN46 and cation-independent (CI-MPR) away from the Golgi yet, has no effect on the retrograde transport of CI-MPR. We also show that CI-MPR and Rab9 enter the endosomal pathway together at the transition stage between early, Rab5-positive, and late, Rab7a-positive, endosomes. CI-MPR localizes transiently to separate domains on these endosomes, where vesicles carrying CI-MPR attach and detach within seconds. Taken together, our results demonstrate that Rab9 mediates the delivery of CI-MPR to the endosomal pathway, entering the maturing endosome at the early-to-late transition. PMID:26663757

  6. Crystal Dynamics of (delta) fcc Pu-Ga by High Resolution Inelastic X-Ray Scattering

    Energy Technology Data Exchange (ETDEWEB)

    Wong, J; Krisch, M; Farber, D; Occelli, F; Xu, R; Chiang, T C; Clatterbuck, D; Schwartz, A J; Wall, M; Boro, C

    2004-09-28

    We have used a microbeam on large grain sample concept to carry out an inelastic x-ray scattering experiment to map the full phonon dispersion curves of an fcc {delta}-phase Pu-Ga alloy. This approach obviates experimental difficulties with conventional inelastic neutron scattering due to the high absorption cross section of the common {sup 239}Pu isotope and the non-availability of large (mm size) single crystal materials for Pu and its alloys. A classical Born von-Karman force constant model was used to model the experimental results, and no less than 4th nearest neighbor interactions had to be included to account for the observation. Several unusual features including, a large elastic anisotropy, a small shear elastic modulus, (C{sub 11}-C{sub 12})/2, a Kohn-like anomaly in the T{sub 1}[011] branch, and a pronounced softening of the T[111] branch towards the L point in the Brillouin are found. These features can be related to the phase transitions of plutonium and to strong coupling between the crystal structure and the 5f valence instabilities. Our results represent the first full phonon dispersions ever obtained for any Pu-bearing material, thus ending a 40-year quest for this fundamental data. The phonon data also provide a critical test for theoretical treatments of highly correlated 5f electron systems as exemplified by recent dynamical mean field theory (DMFT) calculations for {delta}-plutonium.

  7. A High-Resolution Modeling Study of the Bosphorus Strait Dynamics and Exchange Flows

    Science.gov (United States)

    Sözer, Adil; Sannino, Gianmaria; Özsoy, Emin

    2013-04-01

    An all-time modelling challenge aims to establish a sound understanding of the high energy environment of the Turkish Straits System, relating to inter-basin water and material transports and their influence on the sensitive ecosystems of the adjacent seas. As a first step in this direction, well resolved, high level, physically representative predictive models of the Bosphorus Strait exchange flow hydrodynamics are developed, adequately representing its complex topography, hydraulic controls, dissipative hydraulic jumps, mixing and turbulence mechanisms, with the application of appropriate basin boundary and initial conditions and judiciously selected numerical and physical model options. Both the ROMS and MITgcm models are used and compared for performance. Idealized and real case model results successfully reproduce observed flow features. The unique maximal exchange regime of the Bosphorus Strait, with hydraulic controls are demonstrated, although frictional effects, especially of the highly irregular lateral boundaries, are found to be extremely important, associated with mixing and entrainment and nonlinear dynamics determining the two-way fluxes as a function of sea-level changes across the strait. The intercomparison of ROMS and MITgcm results are extremely satisfactory in the basic elements of the flow, except for some small differences.

  8. 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

  9. A dynamic domain partitioning strategy for parallel two-dimensional, large-scale and fine resolution flood inundation modeling

    Science.gov (United States)

    De Almeida, G. M.; Bates, P. D.

    2013-12-01

    Two-dimensional flood inundation models have long been used as a pivotal instrument in flood management and risk assessment. The computational time of these models usually scales with the length L and resolution Δx of the computational domain raised to the power of 2 and 3, respectively; and therefore grows very fast with increases in domain size or grid refinements. This imposes a serious limitation to a number of highly relevant applications, including problems involving flood propagation over large areas at high resolution (which is usually needed in topographically complex domains such as urban areas) and probabilistic risk assessment requiring a large number of model realizations. With increasing availability of large computer clusters, parallelization techniques emerge as a powerful solution to improve the performance of these models, paving the way to a range of applications that have long been hindered by unfeasibly high computational times. A number of parallel inundation models have been developed over the last years, the great majority of which adopt the domain decomposition method. In this method a large computational domain is decomposed into smaller sub-domains that are treated individually by each of the computational cores available. The domain partitioning is sometimes performed by simply dividing the domain into sub-domains of equal size (regular partitioning) or alternatively by accounting for the number of wet and dry cells in each sub-domain (non-regular domain partitioning). This second method provides a more balanced distribution of the computational load across all cores and, as a result, improved efficiency. On the other hand, these strategies typically neglect dynamic changes of the flooded areas. This simplification can lead to considerably unbalanced distributions of computational load during the propagation of floods, which negatively impacts the model's performance. In order to overcome this limitation, this study proposes, analyses

  10. Dynamic properties along the neutral line of a delta spot inferred from high-resolution observations

    Energy Technology Data Exchange (ETDEWEB)

    Cristaldi, A.; Guglielmino, S. L.; Zuccarello, F.; Falco, M. [Dipartimento di Fisica e Astronomia-Sezione Astrofisica, Università di Catania, via S. Sofia 78, I-95123 Catania (Italy); Romano, P. [INAF-Osservatorio Astrofisico di Catania, via S. Sofia 78, I-95123 Catania (Italy); Rouppe van der Voort, L. [Institute of Theoretical Astrophysics, University of Oslo, P.O. Box 1029 Blindern, N-0315 Oslo (Norway); De la Cruz Rodríguez, J. [Institute for Solar Physics, Department of Astronomy, Stockholm University, Albanova University Center, SE-10691 Stockholm (Sweden); Ermolli, I. [INAF-Osservatorio Astronomico di Roma, via Frascati 33, I-00040 Monte Porzio Catone (Italy); Criscuoli, S. [NSO-National Solar Observatory, Sacramento Peak Box 62, Sunspot, NM 88349 (United States)

    2014-07-10

    Delta (δ) spots are complex magnetic configurations of sunspots characterized by umbrae of opposite polarity sharing a common penumbra. In order to investigate the fine structure of the region separating the two magnetic polarities of a δ spot, we studied the morphology, the magnetic configuration, and the velocity field in such a region using observations of active region (AR) NOAA 11267 obtained with the CRisp Imaging SpectroPolarimeter (CRISP) at the Swedish Solar Telescope on 2011 August 6. The analysis of CRISP data shows upflows and downflows of ∼ ± 3 km s{sup –1} in proximity of the δ spot polarity inversion line (PIL), and horizontal motions along the PIL of the order of ∼1 km s{sup –1}. The results obtained from the SIR inversion of CRISP data also indicate that the transverse magnetic field in the brighter region separating the two opposite magnetic polarities of the δ spot is tilted about ∼45° with respect to the PIL. Solar Dynamics Observatory/Helioseismic and Magnetic Imager observations confirm the presence of motions of ∼ ± 3 km s{sup –1} in proximity of the PIL, which were observed to last 15 hr. From the data analyzed, we conclude that the steady, persistent, and subsonic motions observed along the δ spot PIL can be interpreted as being due to Evershed flows occurring in the penumbral filaments that show a curved, wrapped configuration. The fluting of the penumbral filaments and their bending, continuously increased by the approaching motion of the negative umbra toward the positive one, give rise to the complex line-of-sight velocity maps that we observed.

  11. Headwater sediment dynamics in a debris flow catchment constrained by high-resolution topographic surveys

    Science.gov (United States)

    Loye, Alexandre; Jaboyedoff, Michel; Theule, Joshua Isaac; Liébault, Frédéric

    2016-06-01

    Debris flows have been recognized to be linked to the amounts of material temporarily stored in torrent channels. Hence, sediment supply and storage changes from low-order channels of the Manival catchment, a small tributary valley with an active torrent system located exclusively in sedimentary rocks of the Chartreuse Massif (French Alps), were surveyed periodically for 16 months using terrestrial laser scanning (TLS) to study the coupling between sediment dynamics and torrent responses in terms of debris flow events, which occurred twice during the monitoring period. Sediment transfer in the main torrent was monitored with cross-section surveys. Sediment budgets were generated seasonally using sequential TLS data differencing and morphological extrapolations. Debris production depends strongly on rockfall occurring during the winter-early spring season, following a power law distribution for volumes of rockfall events above 0.1 m3, while hillslope sediment reworking dominates debris recharge in spring and autumn, which shows effective hillslope-channel coupling. The occurrence of both debris flow events that occurred during the monitoring was linked to recharge from previous debris pulses coming from the hillside and from bedload transfer. Headwater debris sources display an ambiguous behaviour in sediment transfer: low geomorphic activity occurred in the production zone, despite rainstorms inducing debris flows in the torrent; still, a general reactivation of sediment transport in headwater channels was observed in autumn without new debris supply, suggesting that the stored debris was not exhausted. The seasonal cycle of sediment yield seems to depend not only on debris supply and runoff (flow capacity) but also on geomorphic conditions that destabilize remnant debris stocks. This study shows that monitoring the changes within a torrent's in-channel storage and its debris supply can improve knowledge on recharge thresholds leading to debris flow.

  12. 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.

  13. High-Resolution Imaging of Plasmid DNA in Liquids in Dynamic Mode Atomic Force Microscopy Using a Carbon Nanofiber Tip

    Science.gov (United States)

    Kitazawa, Masashi; Ito, Shuichi; Yagi, Akira; Sakai, Nobuaki; Uekusa, Yoshitugu; Ohta, Ryo; Inaba, Kazuhisa; Hayashi, Akari; Hayashi, Yasuhiko; Tanemura, Masaki

    2011-08-01

    To understand the motion of DNA and DNA complexes, the real-time visualization of living DNA in liquids is quite important. Here, we report the high-resolution imaging of plasmid DNA in water using a rapid-scan atomic force microscopy (AFM) system equipped with a carbon nanofiber (CNF) probe. To achieve a rapid high-resolution scan, small SiN cantilevers with dimensions of 2 (width) × 0.1 (thickness) × 9 µm (length) and a bent end (tip view structure) were employed as base cantilevers onto which single CNFs were grown. The resonant frequencies of the cantilever were 1.5 MHz in air and 500 kHz in water, and the spring constant was calculated to be 0.1 N/m. Single CNFs, typically 88 nm in length, were formed on an array of the cantilevers in a batch process by the ion-irradiation method. An AFM image of a plasmid DNA taken in water at 0.2 fps (5 s/image) using a batch-fabricated CNF-tipped cantilever clearly showed the helix turns of the double strand DNA. The average helical pitch measured 3.4 nm (σ: 0.5 nm), which was in good agreement with that determined by the X-ray diffraction method, 3.4 nm. Thus, it is presumed that the combined use of the rapid-scan AFM system with the ion-induced CNF probe is promising for the dynamic analysis of biomolecules.

  14. Smooth, seamless, and structured grid generation with flexibility in resolution distribution on a sphere based on conformal mapping and the spring dynamics method

    Science.gov (United States)

    Iga, Shin-ichi

    2015-09-01

    A generation method for smooth, seamless, and structured triangular grids on a sphere with flexibility in resolution distribution is proposed. This method is applicable to many fields that deal with a sphere on which the required resolution is not uniform. The grids were generated using the spring dynamics method, and adjustments were made using analytical functions. The mesh topology determined its resolution distribution, derived from a combination of conformal mapping factors: polar stereographic projection (PSP), Lambert conformal conic projection (LCCP), and Mercator projection (MP). Their combination generated, for example, a tropically fine grid that had a nearly constant high-resolution belt around the equator, with a gradual decrease in resolution distribution outside of the belt. This grid can be applied to boundary-less simulations of tropical meteorology. The other example involves a regionally fine grid with a nearly constant high-resolution circular region and a gradually decreasing resolution distribution outside of the region. This is applicable to regional atmospheric simulations without grid nesting. The proposed grids are compatible with computer architecture because they possess a structured form. Each triangle of the proposed grids was highly regular, implying a high local isotropy in resolution. Finally, the proposed grids were examined by advection and shallow water simulations.

  15. Removal of the acyl donor residue allows the use of simple alkyl esters as acyl donors for the dynamic kinetic resolution of secondary alcohols

    NARCIS (Netherlands)

    Verzijl, Gerard K.M.; Vries, Johannes G. de; Broxterman, Quirinus B.

    2005-01-01

    The dynamic kinetic resolution of secondary alcohols using a lipase and a ruthenium catalyst required some improvements to make it suitable for its use in an industrial process. The use of p-chlorophenyl acetate as acyl donor is not desirable in view of the toxicity of the side product. We herein re

  16. 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; DiBella, 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. PMID:17634648

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

    Energy Technology Data Exchange (ETDEWEB)

    Roberts, J [Department of Radiology, University of Utah, Salt Lake City, UT 84108 (United States); Maddula, R [Department of Radiology, University of Utah, Salt Lake City, UT 84108 (United States); Clackdoyle, R [Department of Radiology, University of Utah, Salt Lake City, UT 84108 (United States); DiBella, E [Department of Radiology, University of Utah, Salt Lake City, UT 84108 (United States); Fu, Z [Department of Physics, University of Utah, Salt Lake City, UT 84112 (United States)

    2007-08-07

    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.

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

    International Nuclear Information System (INIS)

    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

  19. Path integral molecular dynamics within the grand canonical-like adaptive resolution technique: Simulation of liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Agarwal, Animesh, E-mail: animesh@zedat.fu-berlin.de; Delle Site, Luigi, E-mail: dellesite@fu-berlin.de [Institute for Mathematics, Freie Universität Berlin, Berlin (Germany)

    2015-09-07

    Quantum effects due to the spatial delocalization of light atoms are treated in molecular simulation via the path integral technique. Among several methods, Path Integral (PI) Molecular Dynamics (MD) is nowadays a powerful tool to investigate properties induced by spatial delocalization of atoms; however, computationally this technique is very demanding. The above mentioned limitation implies the restriction of PIMD applications to relatively small systems and short time scales. One of the possible solutions to overcome size and time limitation is to introduce PIMD algorithms into the Adaptive Resolution Simulation Scheme (AdResS). AdResS requires a relatively small region treated at path integral level and embeds it into a large molecular reservoir consisting of generic spherical coarse grained molecules. It was previously shown that the realization of the idea above, at a simple level, produced reasonable results for toy systems or simple/test systems like liquid parahydrogen. Encouraged by previous results, in this paper, we show the simulation of liquid water at room conditions where AdResS, in its latest and more accurate Grand-Canonical-like version (GC-AdResS), is merged with two of the most relevant PIMD techniques available in the literature. The comparison of our results with those reported in the literature and/or with those obtained from full PIMD simulations shows a highly satisfactory agreement.

  20. 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.

  1. Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields

    Science.gov (United States)

    Klinkusch, Stefan; Tremblay, Jean Christophe

    2016-05-01

    In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.

  2. Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields.

    Science.gov (United States)

    Klinkusch, Stefan; Tremblay, Jean Christophe

    2016-05-14

    In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN. PMID:27179472

  3. Path integral molecular dynamics within the grand canonical-like adaptive resolution technique: Simulation of liquid water

    Science.gov (United States)

    Agarwal, Animesh; Delle Site, Luigi

    2015-09-01

    Quantum effects due to the spatial delocalization of light atoms are treated in molecular simulation via the path integral technique. Among several methods, Path Integral (PI) Molecular Dynamics (MD) is nowadays a powerful tool to investigate properties induced by spatial delocalization of atoms; however, computationally this technique is very demanding. The above mentioned limitation implies the restriction of PIMD applications to relatively small systems and short time scales. One of the possible solutions to overcome size and time limitation is to introduce PIMD algorithms into the Adaptive Resolution Simulation Scheme (AdResS). AdResS requires a relatively small region treated at path integral level and embeds it into a large molecular reservoir consisting of generic spherical coarse grained molecules. It was previously shown that the realization of the idea above, at a simple level, produced reasonable results for toy systems or simple/test systems like liquid parahydrogen. Encouraged by previous results, in this paper, we show the simulation of liquid water at room conditions where AdResS, in its latest and more accurate Grand-Canonical-like version (GC-AdResS), is merged with two of the most relevant PIMD techniques available in the literature. The comparison of our results with those reported in the literature and/or with those obtained from full PIMD simulations shows a highly satisfactory agreement.

  4. Path integral molecular dynamics within the grand canonical-like adaptive resolution technique: Simulation of liquid water

    International Nuclear Information System (INIS)

    Quantum effects due to the spatial delocalization of light atoms are treated in molecular simulation via the path integral technique. Among several methods, Path Integral (PI) Molecular Dynamics (MD) is nowadays a powerful tool to investigate properties induced by spatial delocalization of atoms; however, computationally this technique is very demanding. The above mentioned limitation implies the restriction of PIMD applications to relatively small systems and short time scales. One of the possible solutions to overcome size and time limitation is to introduce PIMD algorithms into the Adaptive Resolution Simulation Scheme (AdResS). AdResS requires a relatively small region treated at path integral level and embeds it into a large molecular reservoir consisting of generic spherical coarse grained molecules. It was previously shown that the realization of the idea above, at a simple level, produced reasonable results for toy systems or simple/test systems like liquid parahydrogen. Encouraged by previous results, in this paper, we show the simulation of liquid water at room conditions where AdResS, in its latest and more accurate Grand-Canonical-like version (GC-AdResS), is merged with two of the most relevant PIMD techniques available in the literature. The comparison of our results with those reported in the literature and/or with those obtained from full PIMD simulations shows a highly satisfactory agreement

  5. Path integral molecular dynamics within the grand canonical-like adaptive resolution technique: Simulation of liquid water.

    Science.gov (United States)

    Agarwal, Animesh; Delle Site, Luigi

    2015-09-01

    Quantum effects due to the spatial delocalization of light atoms are treated in molecular simulation via the path integral technique. Among several methods, Path Integral (PI) Molecular Dynamics (MD) is nowadays a powerful tool to investigate properties induced by spatial delocalization of atoms; however, computationally this technique is very demanding. The above mentioned limitation implies the restriction of PIMD applications to relatively small systems and short time scales. One of the possible solutions to overcome size and time limitation is to introduce PIMD algorithms into the Adaptive Resolution Simulation Scheme (AdResS). AdResS requires a relatively small region treated at path integral level and embeds it into a large molecular reservoir consisting of generic spherical coarse grained molecules. It was previously shown that the realization of the idea above, at a simple level, produced reasonable results for toy systems or simple/test systems like liquid parahydrogen. Encouraged by previous results, in this paper, we show the simulation of liquid water at room conditions where AdResS, in its latest and more accurate Grand-Canonical-like version (GC-AdResS), is merged with two of the most relevant PIMD techniques available in the literature. The comparison of our results with those reported in the literature and/or with those obtained from full PIMD simulations shows a highly satisfactory agreement. PMID:26342354

  6. Structure and dynamics of small scale magnetic fields in the solar atmosphere Results of high resolution polarimetry and image reconstruction

    Science.gov (United States)

    Janssen, K.

    2003-07-01

    Two-dimensional spectrograms were obtained at the Vacuum Tower Telescope, Tenerife, in order to study the structure of small scale magnetic fields on the Sun. The speckle reconstruction method that is used for data processing gives high resolution images and wavelength scans in left and right circular polarized light, from which magnetic field maps are calculated using the center of gravity method. The geometric similarity of magnetic structures is studied via the area- perimeter-relation, from which the Hausdorff-dimension of the rim of a structure is determined. The investigation shows that the actual value of the fractal dimension depends on the threshold that is used to determine the borders of the magnetic areas. Higher treshold values lead to smaller fractal dimensions. This can be explained by the concentration of strong magnetic fields while weak fields spread out in more complex structures. With a treshold of 80 Gauss a fractal dimension of D=1,40(5) is obtained. Furthermore, the dimension obtained by observed data is compared to the fractal dimension gained from MHD simulations. It is found that if the measurement scales are adjusted correctly the dimensions for both datasets match quite well. In a second part the dynamics of the mass motions were analysed and a coarse estimate of the energy conveyed by these movements to the magnetic field is given. The energy flux is strong enough to participate in the heating of the solar chromosphere and corona over active regions.

  7. Viral Transmission Dynamics at Single-Cell Resolution Reveal Transiently Immune Subpopulations Caused by a Carrier State Association

    Science.gov (United States)

    Cenens, William; Makumi, Angela; Govers, Sander K.; Lavigne, Rob; Aertsen, Abram

    2015-01-01

    Monitoring the complex transmission dynamics of a bacterial virus (temperate phage P22) throughout a population of its host (Salmonella Typhimurium) at single cell resolution revealed the unexpected existence of a transiently immune subpopulation of host cells that emerged from peculiarities preceding the process of lysogenization. More specifically, an infection event ultimately leading to a lysogen first yielded a phage carrier cell harboring a polarly tethered P22 episome. Upon subsequent division, the daughter cell inheriting this episome became lysogenized by an integration event yielding a prophage, while the other daughter cell became P22-free. However, since the phage carrier cell was shown to overproduce immunity factors that are cytoplasmically inherited by the P22-free daughter cell and further passed down to its siblings, a transiently resistant subpopulation was generated that upon dilution of these immunity factors again became susceptible to P22 infection. The iterative emergence and infection of transiently resistant subpopulations suggests a new bet-hedging strategy by which viruses could manage to sustain both vertical and horizontal transmission routes throughout an infected population without compromising a stable co-existence with their host. PMID:26720743

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

    Science.gov (United States)

    Chen, Shi; Ilany, Amiyaal; White, Brad J; Sanderson, Michael W; Lanzas, Cristina

    2015-01-01

    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. PMID:26107251

  9. Distributed fiber Brillouin strain sensing by correlation-based continuous-wave technique: cm-order spatial resolution and dynamic strain measurement

    Science.gov (United States)

    Hotate, Kazuo; Ong, Sean S.

    2002-09-01

    This paper describes a novel correlation-based technique for fiber optic distributed strain sensors using Brillouin scattering. Conventional Brillouin-based sensors utilize a pulsed-pump similar to that of OTDR and are capable of distributed strain sensing over large distances, but suffer an inherent spatial resolution limit of around 1m. In addition, unlike FBG-based strain sensors which are competent of measuring dynamic strain, the pulse-based Brillouin sensors have large measurement times of several minutes, making them inadequate for dynamic strain measurements. On the other hand, using the correlation-based continuous-wave technique, we have achieved static distributed strain measurements of up to 1cm spatial resolution, and dynamic strain measurements of up to 8.8Hz from a 5cm strained section.

  10. Catalytic cracking process

    Science.gov (United States)

    Lokhandwala, Kaaeid A.; Baker, Richard W.

    2001-01-01

    Processes and apparatus for providing improved catalytic cracking, specifically improved recovery of olefins, LPG or hydrogen from catalytic crackers. The improvement is achieved by passing part of the wet gas stream across membranes selective in favor of light hydrocarbons over hydrogen.

  11. Catalytic distillation structure

    Science.gov (United States)

    Smith, Jr., Lawrence A.

    1984-01-01

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

  12. The influence of vegetation covers on soil moisture dynamics at high temporal resolution in scattered tree woodlands of Mediterranean climate

    Science.gov (United States)

    Lozano-Parra, Javier; Schnabel, Susanne; Ceballos-Barbancho, Antonio

    2015-04-01

    Soil water is a key factor that controls the organization and functioning of dryland ecosystems. However, in spite of its great importance in ecohydrological processes, most of the studies focus on daily or longer timescales, while its dynamics at shorter timescales are very little known. The main objective of this work was to determine the role of vegetation covers (grassland and tree canopy) in the soil hydrological response using measurements with high temporal resolution in evergreen oak woodland with Mediterranean climate. For this, soil water content was monitored continuously with a temporal resolution of 30 minutes and by means of capacitance sensors, mainly for the hydrological years 2010-2011 and 2011-2012. They were installed at 5, 10 and 15 cm, and 5 cm above the bedrock and depending on soil profile. This distribution along the soil profile is justified because soils are generally very shallow and most of the roots are concentrated in the upper layer. The sensors were gathered in 8 soil moisture stations in two contrasting situations characterized by different vegetation covers: under tree canopy and in open spaces or grasslands. Soil moisture variations were calculated at rainfall event scale at top soil layer and deepest depth by the difference between the final and initial soil moisture registered by a sensor at the finish and the beginning of the rainfall event, respectively. Besides, as soil moisture changes are strongly influenced by antecedent conditions, different antecedent soil moisture conditions or states, from driest to wettest, were also defined. The works were carried out in 3 experimental farms of the Spanish region of Extremadura. Results obtained revealed that rainwater amount bypassing vegetation covers and reaching the soil may temporarily be modified by covers according to precipitation properties and antecedent environmental conditions (from dry to wet) before the rain episode. Rainfall amounts triggering a positive soil

  13. Studies of Catalytic Model Systems

    DEFF Research Database (Denmark)

    Holse, Christian

    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...... observed by XPS 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....

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

    Energy Technology Data Exchange (ETDEWEB)

    Pan, Lin-Lin [University of California, Department of Land, Air and Water Resources, Davis, CA (United States); National Center for Atmospheric Research, Research Applications Laboratory, Boulder, CO (United States); Chen, Shu-Hua; Hart, Quinn; Zhang, Ming-Hua [University of California, Department of Land, Air and Water Resources, Davis, CA (United States); Cayan, Dan [University of California, Scripps Institution of Oceanography, San Diego, CA (United States); Lin, Mei-Ying [Taiwan Typhoon and Flood Research Institute, Taichung (China); Liu, Yubao [National Center for Atmospheric Research, Research Applications Laboratory, Boulder, CO (United States); Wang, Jianzhong [California Department of Water Resources, Sacramento, CA (United States)

    2011-11-15

    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 and 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 in

  15. 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.

  16. Ultrafast probing of the x-ray-induced lattice and electron dynamics in graphite at atomic-resolution

    Energy Technology Data Exchange (ETDEWEB)

    Hau-Riege, S

    2010-10-07

    We used LCLS pulses to excite thin-film and bulk graphite with various different microstructures, and probed the ultrafast ion and electron dynamics through Bragg and x-ray Thomson scattering (XRTS). We pioneered XRTS at LCLS, making this technique viable for other users. We demonstrated for the first time that the LCLS can be used to characterize warm-dense-matter through Bragg and x-ray Thomson scattering. The warm-dense-matter conditions were created using the LCLS beam. Representative examples of the results are shown in the Figure above. In our experiment, we utilized simultaneously both Bragg and two Thomson spectrometers. The Bragg measurements as a function of x-ray fluence and pulse length allows us to characterize the onset of atomic motion at 2 keV with the highest resolution to date. The Bragg detector was positioned in back-reflection, providing us access to scattering data with large scattering vectors (nearly 4{pi}/{lambda}). We found a clear difference between the atomic dynamics for 70 and 300 fs pulses, and we are currently in the process of comparing these results to our models. The outcome of this comparison will have important consequences for ultrafast diffractive imaging, for which it is still not clear if atomic resolution can truly be achieved. The backward x-ray Thomson scattering data suggests that the average graphite temperature and ionization was 10 eV and 1.0, respectively, which agrees with our models. In the forward scattering data, we observed an inelastic feature in the Thomson spectrum that our models currently do not reproduce, so there is food for thought. We are in the process of writing these results up. Depending on if we can combine the Bragg and Thomson data or not, we plan to publish them in a single paper (e.g. Nature or Science) or as two separate papers (e.g. two Phys. Rev. Lett.). We will present the first analysis of the results at the APS Plasma Meeting in November 2010. We had a fantastic experience performing our

  17. 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.

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

    Science.gov (United States)

    Kawachi, Naoki; Yin, Yong-Gen; Suzui, Nobuo; Ishii, Satomi; Yoshihara, Toshihiro; Watabe, Hiroshi; Yamamoto, Seiichi; Fujimaki, Shu

    2016-01-01

    We developed a new gamma camera specifically for plant nutritional research and successfully performed live imaging of the uptake and partitioning of (137)Cs in intact plants. The gamma camera was specially designed for high-energy gamma photons from (137)Cs (662 keV). To obtain reliable images, a pinhole collimator made of tungsten heavy alloy was used to reduce penetration and scattering of gamma photons. A single-crystal scintillator, Ce-doped Gd3Al2Ga3O12, with high sensitivity, no natural radioactivity, and no hygroscopicity was used. The array block of the scintillator was coupled to a high-quantum efficiency position sensitive photomultiplier tube to obtain accurate images. The completed gamma camera had a sensitivity of 0.83 count s(-1) MBq(-1) for (137)Cs with an energy window from 600 keV to 730 keV, and a spatial resolution of 23.5 mm. We used this gamma camera to study soybean plants that were hydroponically grown and fed with 2.0 MBq of (137)Cs for 6 days to visualize and investigate the transport dynamics in aerial plant parts. (137)Cs gradually appeared in the shoot several hours after feeding, and then accumulated preferentially and intensively in growing pods and seeds; very little accumulation was observed in mature leaves. Our results also suggested that this gamma-camera method may serve as a practical analyzing tool for breeding crops and improving cultivation techniques resulting in low accumulation of radiocesium into the consumable parts of plants. PMID:25959930

  19. Combination of low and high resolution sequences in two orientations for dynamic contrast-enhanced MRI of the breast: more than a compromise

    International Nuclear Information System (INIS)

    The purpose was to combine T1-weighted 3D gradient echo sequences at low and high spatial resolution (and short and longer acquisition time, respectively) in two orientations without compromising signal/time curve analysis and to evaluate the incremental value of assessing architectural features in high resolution images in dynamic contrast-enhanced MR mammography. T1-weighted 3D-FLASH sequences in a 1.5-T scanner (512 x 256 pixel matrix at high resolution; 256 x 128 pixels at low resolution sequences, 72 slices, 1.7-mm slice thickness, TR 8.8 ms, TE 4.5 ms, flip angle 25 ) were acquired in a special order during a single investigation. Three observers evaluated architectural features of 36 histopathologically proven lesions using high or low resolution images independently. Architectural features of each lesion were assessed by rating on two three-point scales. Kappa statistics verified the decrease of inter-observer variability. All observers improved assessment of architectural features regarding high resolution images in transversal and coronal orientation (observer A: eight positive, three negative corrections; B: 12/5; C: 16/4). Most positive corrections resulted from improved detection of morphologic criteria of malignancy. Mean inter-observer agreement significantly (P<0.05) increased from ''slight'' to ''moderate'' (mean weighted κ increased from 0.185 to 0.422). This protocol at the charge of slightly enlarged time for measurement offers an elegant way to improve analysis of architectural features in MRM. (orig.)

  20. Ubiquitous "glassy" relaxation in catalytic reaction networks

    OpenAIRE

    Awazu, Akinori; Kaneko, Kunihiko

    2009-01-01

    Study of reversible catalytic reaction networks is important not only as an issue for chemical thermodynamics but also for protocells. From extensive numerical simulations and theoretical analysis, slow relaxation dynamics to sustain nonequlibrium states are commonly observed. These dynamics show two types of salient behaviors that are reminiscent of glassy behavior: slow relaxation along with the logarithmic time dependence of the correlation function and the emergence of plateaus in the rel...

  1. Carcinoma of the uterine cervix. High-resolution turbo spin-echo MR imaging with contrast-enhanced dynamic scanning and T2-weighting

    International Nuclear Information System (INIS)

    Purpose: To compare high-resolution contrast-enhanced (Gd-DTPA) dynamic MR imaging with T2-weighted turbo spin-echo (TSE) imaging in the evaluation of uterine cervical carcinoma. Material and Methods: Thirty-two patients with cervical carcinoma underwent MR imaging on a 1.5 T superconductive unit to have the extension of the disease assessed before treatment. A phased-array coil was used in all patients. In 25 patients, surgical confirmation of the diagnosis was obtained after imaging. Radiation therapy was selected for the remaining 7 patients with advanced carcinoma. Qualitative and quantitative image analyses were also performed. Results: The cervical carcinomas showed maximum contrast in the cervical stroma and myometrium in the early dynamic phase. The tumor/cervical-stroma contrast in the early dynamic phase obtained with the T1-weighted TSE technique (contrast-to-noise ratio 22.6) was significantly higher than that obtained in T2-weighted TSE imaging (contrast-to-noise ratio 4.3). In the evaluation of parametrial invasion, the accuracy of T2-weighted imaging was 71.8% and contrast-enhanced dynamic imaging 81.2%. Conclusion: High-resolution contrast-enhanced (Gd-DTPA) dynamic MR imaging in cervical cancer offers improved tumor/cervical-stroma contrast and provides useful information on parametrial invasion. (orig.)

  2. Using high resolution and dynamic reaction cell for the improvement of the sensitivity of direct silicon determination in uranium materials by inductively coupled plasma mass spectrometry

    OpenAIRE

    Golik, V. M.; Kuz'mina, N. V.; Saprygin, A. V.; Trepachev, S. A.

    2013-01-01

    The paper describes solving the problem of direct silicon determination at low levels in uranium materials, caused by the spectral interferences of polyatomic ions and the high value of blank levels, using inductively coupled plasma mass spectrometry (ICP MS). To overcome the interference problem, two primary techniques have been applied: double focusing high-resolution ICP MS and dynamic reaction cell (DRC) filled with highly reactive ammonia gas. All measurements were performed at high reso...

  3. A new scanning force microscope for temperature-controlled static and dynamic friction measurements, using an extended normal and lateral working range with high spatial resolution

    OpenAIRE

    Selbeck, Jörn

    2013-01-01

    In this work, a new and improved SFM is presented. This SFM can measure many variables such as the individual dynamic and active temperature regulation of the sample and the cantilever, miscellaneous friction modes, x-, y-, z- linearization and an increased scan speed, simultaneous with high spatial resolution. The scan width is also laterally extended to 1 millimetre by 1 millimetre. This extension of the lateral scan range requires a larger tilt compensation. Therefore, the z-scanner has a ...

  4. Impact of respiratory motion correction and spatial resolution on lesion detection in PET: a simulation study based on real MR dynamic data

    International Nuclear Information System (INIS)

    The aim of this study is to investigate the impact of respiratory motion correction and spatial resolution on lesion detectability in PET as a function of lesion size and tracer uptake. Real respiratory signals describing different breathing types are combined with a motion model formed from real dynamic MR data to simulate multiple dynamic PET datasets acquired from a continuously moving subject. Lung and liver lesions were simulated with diameters ranging from 6 to 12 mm and lesion to background ratio ranging from 3:1 to 6:1. Projection data for 6 and 3 mm PET scanner resolution were generated using analytic simulations and reconstructed without and with motion correction. Motion correction was achieved using motion compensated image reconstruction. The detectability performance was quantified by a receiver operating characteristic (ROC) analysis obtained using a channelized Hotelling observer and the area under the ROC curve (AUC) was calculated as the figure of merit. The results indicate that respiratory motion limits the detectability of lung and liver lesions, depending on the variation of the breathing cycle length and amplitude. Patients with large quiescent periods had a greater AUC than patients with regular breathing cycles and patients with long-term variability in respiratory cycle or higher motion amplitude. In addition, small (less than 10 mm diameter) or low contrast (3:1) lesions showed the greatest improvement in AUC as a result of applying motion correction. In particular, after applying motion correction the AUC is improved by up to 42% with current PET resolution (i.e. 6 mm) and up to 51% for higher PET resolution (i.e. 3 mm). Finally, the benefit of increasing the scanner resolution is small unless motion correction is applied. This investigation indicates high impact of respiratory motion correction on lesion detectability in PET and highlights the importance of motion correction in order to benefit from the increased resolution of future

  5. Catalytic Synthesis Lactobionic Acid

    Directory of Open Access Journals (Sweden)

    V.G. Borodina

    2014-07-01

    Full Text Available Gold nanoparticles are obtained, characterized and deposited on the carrier. Conducted catalytic synthesis of lactobionic acid from lactose. Received lactobionic acid identify on the IR spectrum.

  6. Catalytic distillation process

    Science.gov (United States)

    Smith, Jr., Lawrence A.

    1982-01-01

    A method 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.

  7. Catalytic Coanda combustion

    Energy Technology Data Exchange (ETDEWEB)

    Coleman, J.D.; Smith, A.G.; Kopmels, M.

    1992-09-16

    A catalytic reaction is enhanced by the use of the Coanda effect to maximise contact between reactant and catalyst. A device utilising this principle comprises a Coanda surface which directs the flow of fuel from a slot to form a primary jet which entrains the surrounding ambient air and forms a combustible mixture for reaction on a catalytic surface. The Coanda surface may have an internal or external nozzle which may be axi-symmetric or two-dimensional. (author)

  8. Catalytic ignition of light hydrocarbons

    Institute of Scientific and Technical Information of China (English)

    K. L. Hohn; C.-C. Huang; C. Cao

    2009-01-01

    Catalytic ignition refers to phenomenon where sufficient energy is released from a catalytic reaction to maintain further reaction without additional extemai heating. This phenomenon is important in the development of catalytic combustion and catalytic partial oxidation processes, both of which have received extensive attention in recent years. In addition, catalytic ignition studies provide experimental data which can be used to test theoretical hydrocarbon oxidation models. For these reasons, catalytic ignition has been frequently studied. This review summarizes the experimental methods used to study catalytic ignition of light hydrocarbons and describes the experimental and theoretical results obtained related to catalytic ignition. The role of catalyst metal, fuel and fuel concentration, and catalyst state in catalytic ignition are examined, and some conclusions are drawn on the mechanism of catalytic ignition.

  9. Catalytic Graphitization of Phenolic Resin

    Institute of Scientific and Technical Information of China (English)

    Mu Zhao; Huaihe Song

    2011-01-01

    The catalytic graphitization of thermal plastic phenolic-formaldehyde resin with the aid of ferric nitrate (FN) was studied in detail. The morphologies and structural features of the products including onion-like carbon nanoparticles and bamboo-shaped carbon nanotubes were investigated by transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), X-ray diffraction and Raman spectroscopy measurements. It was found that with the changes of loading content of FN and residence time at 1000℃, the products exhibited various morphologies. The TEM images showed that bamboo-shaped carbon nanotube consisted of tens of bamboo sticks and onion-like carbon nanoparticle was made up of quasi-spherically concentrically closed carbon nanocages.

  10. Fluctuations in catalytic surface reactions

    CERN Document Server

    Imbihl, R

    2003-01-01

    The internal reaction-induced fluctuations which occur in catalytic CO oxidation on a Pt field emitter tip have been studied using field electron microscopy (FEM) as a spatially resolving method. The structurally heterogeneous Pt tip consists of facets of different orientations with nanoscale dimensions. The FEM resolution of roughly 2 nm corresponds to a few hundred reacting adsorbed particles whose variations in the density are imaged as brightness fluctuations. In the bistable range of the reaction one finds fluctuation-induced transitions between the two stable branches of the reaction kinetics. The fluctuations exhibit a behaviour similar to that of an equilibrium phase transition, i.e. the amplitude diverges upon approaching the bifurcation point terminating the bistable range of the reaction. Simulations with a hybrid Monte Carlo/mean-field model reproduce the experimental observations. Fluctuations on different facets are typically uncorrelated but within a single facet a high degree of spatial cohere...

  11. Highly Dense Isolated Metal Atom Catalytic Sites

    DEFF Research Database (Denmark)

    Chen, Yaxin; Kasama, Takeshi; Huang, Zhiwei; Hu, Pingping; Chen, Jianmin; Liu, Xi; Tang, Xingfu

    2015-01-01

    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......-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...

  12. Extended-range high-resolution dynamical downscaling over a continental-scale spatial domain with atmospheric and surface nudging

    Science.gov (United States)

    Husain, S. Z.; Separovic, L.; Yu, W.; Fernig, D.

    2014-12-01

    Extended-range high-resolution mesoscale simulations with limited-area atmospheric models when applied to downscale regional analysis fields over large spatial domains can provide valuable information for many applications including the weather-dependent renewable energy industry. Long-term simulations over a continental-scale spatial domain, however, require mechanisms to control the large-scale deviations in the high-resolution simulated fields from the coarse-resolution driving fields. As enforcement of the lateral boundary conditions is insufficient to restrict such deviations, large scales in the simulated high-resolution meteorological fields are therefore spectrally nudged toward the driving fields. Different spectral nudging approaches, including the appropriate nudging length scales as well as the vertical profiles and temporal relaxations for nudging, have been investigated to propose an optimal nudging strategy. Impacts of time-varying nudging and generation of hourly analysis estimates are explored to circumvent problems arising from the coarse temporal resolution of the regional analysis fields. Although controlling the evolution of the atmospheric large scales generally improves the outputs of high-resolution mesoscale simulations within the surface layer, the prognostically evolving surface fields can nevertheless deviate from their expected values leading to significant inaccuracies in the predicted surface layer meteorology. A forcing strategy based on grid nudging of the different surface fields, including surface temperature, soil moisture, and snow conditions, toward their expected values obtained from a high-resolution offline surface scheme is therefore proposed to limit any considerable deviation. Finally, wind speed and temperature at wind turbine hub height predicted by different spectrally nudged extended-range simulations are compared against observations to demonstrate possible improvements achievable using higher spatiotemporal

  13. Catalytic coherence transformations

    Science.gov (United States)

    Bu, Kaifeng; Singh, Uttam; Wu, Junde

    2016-04-01

    Catalytic coherence transformations allow the otherwise impossible state transformations using only incoherent operations with the aid of an auxiliary system with finite coherence that is not being consumed in any way. Here we find the necessary and sufficient conditions for the deterministic and stochastic catalytic coherence transformations between a pair of pure quantum states. In particular, we show that the simultaneous decrease of a family of Rényi entropies of the diagonal parts of the states under consideration is a necessary and sufficient condition for the deterministic catalytic coherence transformations. Similarly, for stochastic catalytic coherence transformations we find the necessary and sufficient conditions for achieving a higher optimal probability of conversion. We thus completely characterize the coherence transformations among pure quantum states under incoherent operations. We give numerous examples to elaborate our results. We also explore the possibility of the same system acting as a catalyst for itself and find that indeed self-catalysis is possible. Further, for the cases where no catalytic coherence transformation is possible we provide entanglement-assisted coherence transformations and find the necessary and sufficient conditions for such transformations.

  14. Combination of low and high resolution sequences in two orientations for dynamic contrast-enhanced MRI of the breast: more than a compromise

    Energy Technology Data Exchange (ETDEWEB)

    Vomweg, Toni W.; Teifke, Andrea; Kunz, R. Peter; Hintze, Christian; Hlawatsch, Alexander; Kern, Annett; Kreitner, Karl F.; Thelen, Manfred [Johannes Gutenberg University, Department of Radiology, University Medical Centre, Mainz (Germany)

    2004-10-01

    The purpose was to combine T1-weighted 3D gradient echo sequences at low and high spatial resolution (and short and longer acquisition time, respectively) in two orientations without compromising signal/time curve analysis and to evaluate the incremental value of assessing architectural features in high resolution images in dynamic contrast-enhanced MR mammography. T1-weighted 3D-FLASH sequences in a 1.5-T scanner (512 x 256 pixel matrix at high resolution; 256 x 128 pixels at low resolution sequences, 72 slices, 1.7-mm slice thickness, TR 8.8 ms, TE 4.5 ms, flip angle 25 ) were acquired in a special order during a single investigation. Three observers evaluated architectural features of 36 histopathologically proven lesions using high or low resolution images independently. Architectural features of each lesion were assessed by rating on two three-point scales. Kappa statistics verified the decrease of inter-observer variability. All observers improved assessment of architectural features regarding high resolution images in transversal and coronal orientation (observer A: eight positive, three negative corrections; B: 12/5; C: 16/4). Most positive corrections resulted from improved detection of morphologic criteria of malignancy. Mean inter-observer agreement significantly (P<0.05) increased from ''slight'' to ''moderate'' (mean weighted {kappa} increased from 0.185 to 0.422). This protocol at the charge of slightly enlarged time for measurement offers an elegant way to improve analysis of architectural features in MRM. (orig.)

  15. Re-evaluation of low-resolution crystal structures via interactive molecular-dynamics flexible fitting (iMDFF): a case study in complement C4.

    Science.gov (United States)

    Croll, Tristan Ian; Andersen, Gregers Rom

    2016-09-01

    While the rapid proliferation of high-resolution structures in the Protein Data Bank provides a rich set of templates for starting models, it remains the case that a great many structures both past and present are built at least in part by hand-threading through low-resolution and/or weak electron density. With current model-building tools this task can be challenging, and the de facto standard for acceptable error rates (in the form of atomic clashes and unfavourable backbone and side-chain conformations) in structures based on data with dmax not exceeding 3.5 Å reflects this. When combined with other factors such as model bias, these residual errors can conspire to make more serious errors in the protein fold difficult or impossible to detect. The three recently published 3.6-4.2 Å resolution structures of complement C4 (PDB entries 4fxg, 4fxk and 4xam) rank in the top quartile of structures of comparable resolution both in terms of Rfree and MolProbity score, yet, as shown here, contain register errors in six β-strands. By applying a molecular-dynamics force field that explicitly models interatomic forces and hence excludes most physically impossible conformations, the recently developed interactive molecular-dynamics flexible fitting (iMDFF) approach significantly reduces the complexity of the conformational space to be searched during manual rebuilding. This substantially improves the rate of detection and correction of register errors, and allows user-guided model building in maps with a resolution lower than 3.5 Å to converge to solutions with a stereochemical quality comparable to atomic resolution structures. Here, iMDFF has been used to individually correct and re-refine these three structures to MolProbity scores of <1.7, and strategies for working with such challenging data sets are suggested. Notably, the improved model allowed the resolution for complement C4b to be extended from 4.2 to 3.5 Å as demonstrated by paired refinement. PMID

  16. High-resolution live-cell imaging and time-lapse microscopy of invadopodium dynamics and tracking analysis.

    Science.gov (United States)

    Sharma, Ved P; Entenberg, David; Condeelis, John

    2013-01-01

    Invadopodia are specialized structures of cancer cells which aid in cancer cell invasion and metastasis. Therefore, studying the early steps of invadopodium assembly and its life cycle at the subcellular level by using high spatiotemporal resolution imaging provides an opportunity for understanding the signaling mechanisms involved in this very important process. In this chapter, we describe the design of a custom-built high-resolution fluorescence microscope which makes this challenging imaging possible. We also describe an ImageJ plugin that we have developed for tracking of invadopodia and lifetime analysis. PMID:23868599

  17. Modelling Hen Harrier Dynamics to Inform Human-Wildlife Conflict Resolution: A Spatially-Realistic, Individual-Based Approach

    OpenAIRE

    Heinonen, Johannes P. M.; Palmer, Stephen C.F.; Redpath, Steve M.; Travis, Justin M. J.

    2014-01-01

    Individual-based models have gained popularity in ecology, and enable simultaneous incorporation of spatial explicitness and population dynamic processes to understand spatio-temporal patterns of populations. We introduce an individual-based model for understanding and predicting spatial hen harrier (Circus cyaneus) population dynamics in Great Britain. The model uses a landscape with habitat, prey and game management indices. The hen harrier population was initialised according to empirical ...

  18. HIGH-RESOLUTION LABORATORY SPECTRA OF THE λ193 CHANNEL OF THE ATMOSPHERIC IMAGING ASSEMBLY INSTRUMENT ON BOARD SOLAR DYNAMICS OBSERVATORY

    International Nuclear Information System (INIS)

    Extreme ultraviolet spectra of C, O, F, Ne, S, Ar, Fe, and Ni have been excited in an electron beam ion trap and studied with much higher resolution than available on the Solar Dynamics Observatory (SDO) in order to ascertain the spectral composition of the SDO/Atmospheric Imaging Assembly (AIA) observations. We present our findings in the wavelength range 182-200 Å, which, overall, corroborate the working models of how to interpret the SDO/AIA data. We find, however, that the inclusion of a number of additional lines might improve the data interpretation

  19. Influence of the partial volume correction method on 18F-fluorodeoxyglucose brain kinetic modelling from dynamic PET images reconstructed with resolution model based OSEM

    International Nuclear Information System (INIS)

    Kinetic parameters estimated from dynamic 18F-fluorodeoxyglucose (18F-FDG) PET acquisitions have been used frequently to assess brain function in humans. Neglecting partial volume correction (PVC) for a dynamic series has been shown to produce significant bias in model estimates. Accurate PVC requires a space-variant model describing the reconstructed image spatial point spread function (PSF) that accounts for resolution limitations, including non-uniformities across the field of view due to the parallax effect. For ordered subsets expectation maximization (OSEM), image resolution convergence is local and influenced significantly by the number of iterations, the count density, and background-to-target ratio. As both count density and background-to-target values for a brain structure can change during a dynamic scan, the local image resolution may also concurrently vary. When PVC is applied post-reconstruction the kinetic parameter estimates may be biased when neglecting the frame-dependent resolution. We explored the influence of the PVC method and implementation on kinetic parameters estimated by fitting 18F-FDG dynamic data acquired on a dedicated brain PET scanner and reconstructed with and without PSF modelling in the OSEM algorithm. The performance of several PVC algorithms was quantified with a phantom experiment, an anthropomorphic Monte Carlo simulation, and a patient scan. Using the last frame reconstructed image only for regional spread function (RSF) generation, as opposed to computing RSFs for each frame independently, and applying perturbation geometric transfer matrix PVC with PSF based OSEM produced the lowest magnitude bias kinetic parameter estimates in most instances, although at the cost of increased noise compared to the PVC methods utilizing conventional OSEM. Use of the last frame RSFs for PVC with no PSF modelling in the OSEM algorithm produced the lowest bias in cerebral metabolic rate of glucose estimates, although by less than 5% in most

  20. A quasiclassical trajectory and quantum mechanical study of the O(D-1)+D-2 reaction dynamics. Comparison with high resolution molecular beam experiments

    OpenAIRE

    Aoiz, F. Javier; Bañares, Luis; Castillo, J. F.; Herrero, Víctor J.; Martínez-Haya, Bruno

    2002-01-01

    A theoretical study of the dynamics of the O(1D) + D2 reaction has been performed at the collision energies (Ec¼ 86.7 meV and 138.8 meV) of a recent high resolution molecular beam experiment using the D-atom Rydberg ‘‘ tagging’’ technique (X. Liu et al., Phys. Rev. Lett., 2001, 86, 408). The theoretical calculations havebeen carried out on the ab initio 11A0, 11A00 and 21A0potential energy surfaces (PES) by Dobbyn and Knowles.The quasiclassical trajectory (QCT) method was used for the investi...

  1. Catalytic methanol dissociation

    International Nuclear Information System (INIS)

    Results of the methanol dissociation study on copper/potassium catalyst with alumina support at various temperatures are presented. The following gaseous and liquid products at. The catalytic methanol dissociation is obtained: hydrogen, carbon monoxide, carbon dioxide, methane, and dimethyl ether. Formation rates of these products are discussed. Activation energies of corresponding reactions are calculated

  2. Catalytic Phosphination and Arsination

    Institute of Scientific and Technical Information of China (English)

    Kwong Fuk Yee; Chan Kin Shing

    2004-01-01

    The catalytic, user-friendly phosphination and arsination of aryl halides and triflates by triphenylphosphine and triphenylarsine using palladium catalysts have provided a facile synthesis of functionalized aryl phosphines and arsines in neutral media. Modification of the cynaoarisne yielded optically active N, As ligands which will be screened in various asymmetric catalysis.

  3. Monolithic catalytic igniters

    Science.gov (United States)

    La Ferla, R.; Tuffias, R. H.; Jang, Q.

    1993-01-01

    Catalytic igniters offer the potential for excellent reliability and simplicity for use with the diergolic bipropellant oxygen/hydrogen as well as with the monopropellant hydrazine. State-of-the-art catalyst beds - noble metal/granular pellet carriers - currently used in hydrazine engines are limited by carrier stability, which limits the hot-fire temperature, and by poor thermal response due to the large thermal mass. Moreover, questions remain with regard to longevity and reliability of these catalysts. In this work, Ultramet investigated the feasibility of fabricating monolithic catalyst beds that overcome the limitations of current catalytic igniters via a combination of chemical vapor deposition (CVD) iridium coatings and chemical vapor infiltration (CVI) refractory ceramic foams. It was found that under all flow conditions and O2:H2 mass ratios tested, a high surface area monolithic bed outperformed a Shell 405 bed. Additionally, it was found that monolithic catalytic igniters, specifically porous ceramic foams fabricated by CVD/CVI processing, can be fabricated whose catalytic performance is better than Shell 405 and with significantly lower flow restriction, from materials that can operate at 2000 C or higher.

  4. pp iii The importance of high-resolution monitoring in erosion and deposition dynamics studies: examples from estuarine and fluvial systems

    Science.gov (United States)

    Lawler, D. M.

    2005-01-01

    Erosion and deposition processes lie at the centre of geomorphological explanation, but progress in understanding has been limited by a lack of appropriate high-resolution monitoring methodologies which permit detection of erosion and deposition dynamics. This paper presents a case for monitoring erosion and deposition at high temporal resolutions, and uses hypothetical approaches supported by example erosion and deposition events and analyses drawn from estuarine and fluvial systems. The paper first presents testable hypotheses to demonstrate the complexity of possible event combinations, sequences and juxtapositions for the erosion driving forces which underpin the need for high-resolution monitoring. Second, it summarises recent improvements to the Photo-Electronic Erosion Pin (PEEP) automatic erosion and deposition monitoring system, including the novel concept of Thermal Consonance Timing (TCT), which is particularly promising because it helps to define the timing of nocturnal events and through the entire hydrograph. Third, example results are discussed from high-resolution monitoring of bank erosion at a tidal site at Burringham on the River Trent in northern England. Tidal banks are revealed to be much more dynamic than previous conventional monitoring has indicated. A key result is that, because the high-resolution approach allows erosional and depositional activity to be assigned to specific periods of tidal inundation, it becomes possible for the first time routinely to produce 'event-based' erosion (36 mm h -1) and deposition rates (4.5 and 8.4 mm h -1). Such rate determinations are potentially very useful in the field validation of sedimentological and geomorphological models, including grain settling and resuspension theory. Fourth, through a longer term of aggregated daily data, a striking 2-week cycle of deposition and erosion emerges which correlates most strongly with spring-neap tidal cycling, but is moderated by wind stress effects. Sediment was

  5. 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

    ) measurements at high temporal resolution and at a relatively large scale at a heath tundra site on Disko Island on the west coast of Greenland (69°N). At the field site, the active layer is disconnected from the deeper permafrost, due to isothermal springs in the region. Borehole sediment characteristics and......, advective and diffusive heat transport) occurring during freezing of the ground. The technology can be expanded to three dimensions and also to larger scale....

  6. Iron-coupled inactivation of phosphorus in sediments by macrozoobenthos (chironomid larvae) bioturbation: Evidences from high-resolution dynamic measurements

    International Nuclear Information System (INIS)

    The effects of chironomid larvae bioturbation on the lability of phosphorus (P) in sediments were investigated through sediment incubation for 140 days. High-resolution dialysis (HR-Peeper) and diffusive gradients in thin films (DGT) techniques were applied to obtain soluble and labile P/Fe profiles at a millimeter resolution, respectively. The larvae bioturbation decreased concentrations of soluble/labile P and Fe by up to over half of the control at the sediment depths of influence up to 70 and 90 mm respectively. These effects continued over 116 days and disappeared on the 140th days due to eclosion of chironomid larvae. Labile P was highly correlated with labile Fe, while a weak correlation was observed between soluble P and soluble Fe. It was concluded that Fe(II) oxidation and its enhanced adsorption were the major mechanisms responsible for the decreases of soluble and labile P. - Highlights: • High resolution techniques were employed to study bioturbation effects on P. • Larvae bioturbation decreased the concentrations of soluble/labile P and Fe. • Bioturbation effects continued over 116 days and disappeared on the 140th days. • Labile P was more sensitive than pore water SRP in response to bioturbation. • It proved the mechanism of Fe-coupled inactivation of P in bioturbation sediments. - Chironomid larvae bioturation decreased the lability of P in sediments from Fe(II) oxidation and enhanced adsorption of P

  7. A dynamic model of interactions of Ca2+, calmodulin, and catalytic subunits of Ca2+/calmodulin-dependent protein kinase II.

    Directory of Open Access Journals (Sweden)

    Shirley Pepke

    2010-02-01

    Full Text Available During the acquisition of memories, influx of Ca2+ into the postsynaptic spine through the pores of activated N-methyl-D-aspartate-type glutamate receptors triggers processes that change the strength of excitatory synapses. The pattern of Ca2+influx during the first few seconds of activity is interpreted within the Ca2+-dependent signaling network such that synaptic strength is eventually either potentiated or depressed. Many of the critical signaling enzymes that control synaptic plasticity,including Ca2+/calmodulin-dependent protein kinase II (CaMKII, are regulated by calmodulin, a small protein that can bindup to 4 Ca2+ ions. As a first step toward clarifying how the Ca2+-signaling network decides between potentiation or depression, we have created a kinetic model of the interactions of Ca2+, calmodulin, and CaMKII that represents our best understanding of the dynamics of these interactions under conditions that resemble those in a postsynaptic spine. We constrained parameters of the model from data in the literature, or from our own measurements, and then predicted time courses of activation and autophosphorylation of CaMKII under a variety of conditions. Simulations showed that species of calmodulin with fewer than four bound Ca2+ play a significant role in activation of CaMKII in the physiological regime,supporting the notion that processing of Ca2+ signals in a spine involves competition among target enzymes for binding to unsaturated species of CaM in an environment in which the concentration of Ca2+ is fluctuating rapidly. Indeed, we showed that dependence of activation on the frequency of Ca2+ transients arises from the kinetics of interaction of fluctuating Ca2+with calmodulin/CaMKII complexes. We used parameter sensitivity analysis to identify which parameters will be most beneficial to measure more carefully to improve the accuracy of predictions. This model provides a quantitative base from which to build more complex dynamic

  8. Stochasticity of Road Traffic Dynamics: Comprehensive Linear and Nonlinear Time Series Analysis on High Resolution Freeway Traffic Records

    CERN Document Server

    Siegel, H; Siegel, Helge; Belomestnyi, Dennis

    2006-01-01

    The dynamical properties of road traffic time series from North-Rhine Westphalian motorways are investigated. The article shows that road traffic dynamics is well described as a persistent stochastic process with two fixed points representing the freeflow (non-congested) and the congested state regime. These traffic states have different statistical properties, with respect to waiting time distribution, velocity distribution and autocorrelation. Logdifferences of velocity records reveal non-normal, obviously leptocurtic distribution. Further, linear and nonlinear phase-plane based analysis methods yield no evidence for any determinism or deterministic chaos to be involved in traffic dynamics on shorter than diurnal time scales. Several Hurst-exponent estimators indicate long-range dependence for the free flow state. Finally, our results are not in accordance to the typical heuristic fingerprints of self-organized criticality. We suggest the more simplistic assumption of a non-critical phase transition between...

  9. Discreteness-Induced Criticality in Random Catalytic Reaction Networks

    OpenAIRE

    Awazu, Akinori; Kaneko, Kunihiko

    2009-01-01

    Universal intermittent dynamics in a random catalytic reaction network, induced by smallness in the molecule number is reported. Stochastic simulations for a random catalytic reaction network subject to a flow of chemicals show that the system undergoes a transition from a stationary to an intermittent reaction phase when the flow rate is decreased. In the intermittent reaction phase, two temporal regimes with active and halted reactions alternate. The number frequency of reaction events at e...

  10. Monitoring of the Spatial Distribution and Temporal Dynamics of the Green Vegetation Fraction of Croplands in Southwest Germany Using High-Resolution RapidEye Satellite Images

    Science.gov (United States)

    Imukova, Kristina; Ingwersen, Joachim; Streck, Thilo

    2014-05-01

    The green vegetation fraction (GVF) is a key input variable to the evapotranspiration scheme applied in the widely used NOAH land surface model (LSM). In standard applications of the NOAH LSM, the GVF is taken from a global map with a 15 km×15 km resolution. The central objective of the present study was (a) to derive gridded GVF data in a high spatial and temporal resolution from RapidEye images for a region in Southwest Germany, and (b) to improve the representation of the GVF dynamics of croplands in the NOAH LSM for a better simulation of water and energy exchange between land surface and atmosphere. For the region under study we obtained monthly RapidEye satellite images with a resolution 5 m×5 m by the German Aerospace Center (DLR). The images hold five spectral bands: blue, green, red, red-edge and near infrared (NIR). The GVF dynamics were determined based on the Normalized Difference Vegetation Index (NDVI) calculated from the red and near-infrared bands of the satellite images. The satellite GVF data were calibrated and validated against ground truth measurements. Digital colour photographs above the canopy were taken with a boom-mounted digital camera at fifteen permanently marked plots (1 m×1 m). Crops under study were winter wheat, winter rape and silage maize. The GVF was computed based on the red and the green band of the photographs according to Rundquist's method (2002). Based on the obtained calibration scheme GVF maps were derived in a monthly resolution for the region. Our results confirm a linear relationship between GVF and NDVI and demonstrate that it is possible to determine the GVF of croplands from RapidEye images based on a simple two end-member mixing model. Our data highlight the high variability of the GVF in time and space. At the field scale, the GVF was normally distributed with a coefficient of variation of about 32%. Variability was mainly caused by soil heterogeneities and management differences. At the regional scale the GVF

  11. NOTE: Characterizing early contrast uptake of ductal carcinoma in situ with high temporal resolution dynamic contrast-enhanced MRI of the breast: a pilot study

    Science.gov (United States)

    Jansen, S. A.; Fan, X.; Medved, M.; Abe, H.; Shimauchi, A.; Yang, C.; Zamora, M.; Foxley, S.; Olopade, O. I.; Karczmar, G. S.; Newstead, G. M.

    2010-10-01

    Improvements in the reliable diagnosis of preinvasive ductal carcinoma in situ (DCIS) by dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI) are needed. In this study, we present a new characterization of early contrast kinetics of DCIS using high temporal resolution (HiT) DCE-MRI and compare it with other breast lesions and normal parenchyma. Forty patients with mammographic calcifications suspicious for DCIS were selected for HiT imaging using T1-weighted DCE-MRI with ~7 s temporal resolution for 90 s post-contrast injection. Pixel-based and whole-lesion kinetic curves were fit to an empirical mathematical model (EMM) and several secondary kinetic parameters derived. Using the EMM parameterized and fitted concentration time curve for subsequent analysis allowed for calculation of kinetic parameters that were less susceptible to fluctuations due to noise. The parameters' initial area under the curve (iAUC) and contrast concentration at 1 min (C1 min) provided the highest diagnostic accuracy in the task of distinguishing pathologically proven DCIS from normal tissue. There was a trend for DCIS lesions with solid architectural pattern to exhibit a negative slope at 1 min (i.e. increased washout rate) compared to those with a cribriform pattern (p < 0.04). This pilot study demonstrates the feasibility of quantitative analysis of early contrast kinetics at high temporal resolution and points to the potential for such an analysis to improve the characterization of DCIS.

  12. Characterizing early contrast uptake of ductal carcinoma in situ with high temporal resolution dynamic contrast-enhanced MRI of the breast: a pilot study

    Energy Technology Data Exchange (ETDEWEB)

    Jansen, S A; Fan, X; Medved, M; Abe, H; Shimauchi, A; Zamora, M; Foxley, S; Karczmar, G S; Newstead, G M [Department of Radiology, University of Chicago, 5841 S. Maryland Ave, MC 2026, Chicago, IL 60637 (United States); Yang, C; Olopade, O I, E-mail: gnewstead@radiology.bsd.uchicago.ed [Department of Medicine, University of Chicago, 5841 S. Maryland Ave, MC 2115, Chicago, IL 60637 (United States)

    2010-10-07

    Improvements in the reliable diagnosis of preinvasive ductal carcinoma in situ (DCIS) by dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI) are needed. In this study, we present a new characterization of early contrast kinetics of DCIS using high temporal resolution (HiT) DCE-MRI and compare it with other breast lesions and normal parenchyma. Forty patients with mammographic calcifications suspicious for DCIS were selected for HiT imaging using T{sub 1}-weighted DCE-MRI with {approx}7 s temporal resolution for 90 s post-contrast injection. Pixel-based and whole-lesion kinetic curves were fit to an empirical mathematical model (EMM) and several secondary kinetic parameters derived. Using the EMM parameterized and fitted concentration time curve for subsequent analysis allowed for calculation of kinetic parameters that were less susceptible to fluctuations due to noise. The parameters' initial area under the curve (iAUC) and contrast concentration at 1 min (C{sub 1min}) provided the highest diagnostic accuracy in the task of distinguishing pathologically proven DCIS from normal tissue. There was a trend for DCIS lesions with solid architectural pattern to exhibit a negative slope at 1 min (i.e. increased washout rate) compared to those with a cribriform pattern (p < 0.04). This pilot study demonstrates the feasibility of quantitative analysis of early contrast kinetics at high temporal resolution and points to the potential for such an analysis to improve the characterization of DCIS. (note)

  13. Characterizing early contrast uptake of ductal carcinoma in situ with high temporal resolution dynamic contrast-enhanced MRI of the breast: a pilot study

    International Nuclear Information System (INIS)

    Improvements in the reliable diagnosis of preinvasive ductal carcinoma in situ (DCIS) by dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI) are needed. In this study, we present a new characterization of early contrast kinetics of DCIS using high temporal resolution (HiT) DCE-MRI and compare it with other breast lesions and normal parenchyma. Forty patients with mammographic calcifications suspicious for DCIS were selected for HiT imaging using T1-weighted DCE-MRI with ∼7 s temporal resolution for 90 s post-contrast injection. Pixel-based and whole-lesion kinetic curves were fit to an empirical mathematical model (EMM) and several secondary kinetic parameters derived. Using the EMM parameterized and fitted concentration time curve for subsequent analysis allowed for calculation of kinetic parameters that were less susceptible to fluctuations due to noise. The parameters' initial area under the curve (iAUC) and contrast concentration at 1 min (C1min) provided the highest diagnostic accuracy in the task of distinguishing pathologically proven DCIS from normal tissue. There was a trend for DCIS lesions with solid architectural pattern to exhibit a negative slope at 1 min (i.e. increased washout rate) compared to those with a cribriform pattern (p < 0.04). This pilot study demonstrates the feasibility of quantitative analysis of early contrast kinetics at high temporal resolution and points to the potential for such an analysis to improve the characterization of DCIS. (note)

  14. 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)

    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 mm3 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.)

  15. 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.)

  16. Properties and catalytic activities of MICAL1, the flavoenzyme involved in cytoskeleton dynamics, and modulation by its CH, LIM and C-terminal domains.

    Science.gov (United States)

    Vitali, Teresa; Maffioli, Elisa; Tedeschi, Gabriella; Vanoni, Maria A

    2016-03-01

    MICAL1 is a cytoplasmic 119 kDa protein participating in cytoskeleton dynamics through the NADPH-dependent oxidase and F-actin depolymerizing activities of its N-terminal flavoprotein domain, which is followed by calponin homology (CH), LIM domains and a C-terminal region with Pro-, Glu-rich and coiled-coil motifs. MICAL1 and truncated forms lacking the C-terminal, LIM and/or CH regions have been produced and characterized. The CH, LIM and C-terminal regions cause an increase of Km,NADPH exhibited by the NADPH oxidase activity of the flavoprotein domain, paralleling changes in the overall protein charge. The C-terminus also determines a ∼ 10-fold decrease of kcat, revealing its role in establishing an inactive/active conformational equilibrium, which is at the heart of the regulation of MICAL1 in cells. F-actin lowers Km,NADPH (10-50 μM) and increases kcat (10-25 s(-1)) to similar values for all MICAL forms. The apparent Km,actin of MICAL1 is ∼ 10-fold higher than that of the other forms (3-5 μM), reflecting the fact that F-actin binds to the flavoprotein domain in the MICAL's active conformation and stabilizes it. Analyses of the reaction in the presence of F-actin indicate that actin depolymerization is mediated by H2O2 produced by the NADPH oxidase reaction, rather than due to direct hydroxylation of actin methionine residues. PMID:26845023

  17. Interaction networks in protein folding via atomic-resolution experiments and long-time-scale molecular dynamics simulations

    DEFF Research Database (Denmark)

    Sborgi, Lorenzo; Verma, Abhinav; Piana, Stefano;

    2015-01-01

    to investigate the folding of gpW, a protein with two-state-like, fast folding dynamics and cooperative equilibrium unfolding behavior. Experiments and simulations expose a remarkably complex pattern of structural changes that occur at the atomic level and from which the detailed network of residue...

  18. 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.

  19. 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.

  20. 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.

  1. Modelling hen harrier dynamics to inform human-wildlife conflict resolution: a spatially-realistic, individual-based approach.

    Directory of Open Access Journals (Sweden)

    Johannes P M Heinonen

    Full Text Available Individual-based models have gained popularity in ecology, and enable simultaneous incorporation of spatial explicitness and population dynamic processes to understand spatio-temporal patterns of populations. We introduce an individual-based model for understanding and predicting spatial hen harrier (Circus cyaneus population dynamics in Great Britain. The model uses a landscape with habitat, prey and game management indices. The hen harrier population was initialised according to empirical census estimates for 1988/89 and simulated until 2030, and predictions for 1998, 2004 and 2010 were compared to empirical census estimates for respective years. The model produced a good qualitative match to overall trends between 1989 and 2010. Parameter explorations revealed relatively high elasticity in particular to demographic parameters such as juvenile male mortality. This highlights the need for robust parameter estimates from empirical research. There are clearly challenges for replication of real-world population trends, but this model provides a useful tool for increasing understanding of drivers of hen harrier dynamics and focusing research efforts in order to inform conflict management decisions.

  2. Modelling hen harrier dynamics to inform human-wildlife conflict resolution: a spatially-realistic, individual-based approach.

    Science.gov (United States)

    Heinonen, Johannes P M; Palmer, Stephen C F; Redpath, Steve M; Travis, Justin M J

    2014-01-01

    Individual-based models have gained popularity in ecology, and enable simultaneous incorporation of spatial explicitness and population dynamic processes to understand spatio-temporal patterns of populations. We introduce an individual-based model for understanding and predicting spatial hen harrier (Circus cyaneus) population dynamics in Great Britain. The model uses a landscape with habitat, prey and game management indices. The hen harrier population was initialised according to empirical census estimates for 1988/89 and simulated until 2030, and predictions for 1998, 2004 and 2010 were compared to empirical census estimates for respective years. The model produced a good qualitative match to overall trends between 1989 and 2010. Parameter explorations revealed relatively high elasticity in particular to demographic parameters such as juvenile male mortality. This highlights the need for robust parameter estimates from empirical research. There are clearly challenges for replication of real-world population trends, but this model provides a useful tool for increasing understanding of drivers of hen harrier dynamics and focusing research efforts in order to inform conflict management decisions. PMID:25405860

  3. Chemical imaging of molecular changes in a hydrated single cell by dynamic secondary ion mass spectrometry and super-resolution microscopy.

    Science.gov (United States)

    Hua, Xin; Szymanski, Craig; Wang, Zhaoying; Zhou, Yufan; Ma, Xiang; Yu, Jiachao; Evans, James; Orr, Galya; Liu, Songqin; Zhu, Zihua; Yu, Xiao-Ying

    2016-05-16

    Chemical imaging of single cells at the molecular level is important in capturing biological dynamics. Single cell correlative imaging is realized between super-resolution microscopy, namely, structured illumination microscopy (SIM), and time-of-flight secondary ion mass spectrometry (ToF-SIMS) using a multimodal microreactor (i.e., System for Analysis at the Liquid Vacuum Interface, SALVI). SIM characterized cells and guided subsequent ToF-SIMS analysis. Lipid fragments were identified in the cell membrane via dynamic ToF-SIMS depth profiling. Positive SIMS spectra show intracellular potassium and sodium ion transport due to exposure to nanoparticles. Spectral principal component analysis elucidates differences in chemical composition among healthy alveolar epithelial mouse lung C10 cells, cells that uptake zinc oxide nanoparticles, and various wet and dry control samples. The observation of Zn(+) gives the first direct evidence of ZnO NP uptake and dissolution by the cell membrane. Our results provide submicron chemical mapping for investigating cell dynamics at the molecular level. PMID:27053104

  4. Observing and modeling the dynamic atmosphere of the low mass-loss C-star R Sculptoris at high angular resolution

    CERN Document Server

    Sacuto, Stéphane; Hron, Josef; Nowotny, Walter; Paladini, Claudia; Verhoelst, Tijl; Höfner, Susanne

    2010-01-01

    We study the circumstellar environment of the carbon-rich star R Scl using the near- and mid-infrared high spatial resolution observations from the ESO-VLTI instruments VINCI and MIDI. These observations aim at increasing our knowledge of the dynamic processes in play within the very close circumstellar environment where the mass loss of AGB stars is initiated. Data are interpreted using a self-consistent dynamic model. Interferometric observations do not show any significant variability effect at the 16 m baseline between phases 0.17 and 0.23 in the K band, and for both the 15 m baseline between phases 0.66 and 0.97 and the 31 m baseline between phases 0.90 and 0.97 in the N band. We find fairly good agreement between the dynamic model and the spectrophotometric data from 0.4 to 25 $\\mu$m. The model agrees well with the time-dependent flux data at 8.5 $\\mu$m, whereas it is too faint at 11.3 and 12.5 $\\mu$m. The VINCI visibilities are reproduced well, meaning that the extension of the model is suitable in the...

  5. Minimal resolution

    OpenAIRE

    Weidenbach, C.

    1994-01-01

    Minimal resolution restricts the applicability of resolution and factorization to minimal literals. Minimality is an abstract criterion. It is shown that if the minimality criterion satisfies certain properties minimal resolution is sound and complete. Hyper resolution, ordered resolution and lock resolution are known instances of minimal resolution. We also introduce new instances of the general completeness result, correct some mistakes in existing literature and give some general redundanc...

  6. Characterizing Global Land Cover Type and Seasonal Land Cover Dynamics at Moderate Spatial Resolution With MODIS Data

    Science.gov (United States)

    Friedl, Mark; Zhang, Xiaoyang; Strahler, Alan

    Until recently, the only land cover datasets available with global coverage were compiled from pre-existing maps and atlases based on ground surveys, national mapping programs, and highly generalized biogeographic maps (e.g., Olson and Watts 1982; Matthews 1983; Wilson and Henderson-Sellers 1985). In the 1990s, when Advanced Very High Resolution Radiometer (AVHRR)-derived global remote sensing datasets became available, it was possible to map land cover based on observable land cover properties (DeFries and Townshend 1994; DeFries et al. 1998; Loveland et al. 2000). As newer and better remote sensing data sources have emerged (e.g., MODIS, SPOT, MERIS), global land cover products continue to progress in both methodological maturity and map quality.

  7. Tracking in real time the crawling dynamics of adherent living cells with a high resolution surface plasmon microscope

    Science.gov (United States)

    Streppa, L.; Berguiga, L.; Boyer Provera, E.; Ratti, F.; Goillot, E.; Martinez Torres, C.; Schaeffer, L.; Elezgaray, Juan; Arneodo, A.; Argoul, F.

    2016-03-01

    We introduce a high resolution scanning surface plasmon microscope for long term imaging of living adherent mouse myoblast cells. The coupling of a high numerical aperture objective lens with a fibered heterodyne interferometer provides both enhanced sensitivity and long term stability. This microscope takes advantage of the plasmon resonance excitation and the amplification of the electromagnetic field in near-field distance to the gold coated coverslip. This plasmon enhanced evanescent wave microscopy is particularly attractive for the study of cell adhesion and motility since it can be operated without staining of the biological sample. We show that this microscope allows very long-term imaging of living samples, and that it can capture and follow the temporal deformation of C2C12 myoblast cell protusions (lamellipodia), during their migration on a at surface.

  8. High-resolution ground-penetrating radar monitoring of soil moisture dynamics: Field results, interpretation, and comparison with unsaturated flow model

    Science.gov (United States)

    Steelman, Colby M.; Endres, Anthony L.; Jones, Jon P.

    2012-09-01

    Surface ground-penetrating radar (GPR) techniques have been used by a number of previous researchers to characterize soil moisture content in the vadose zone. However, limited temporal sampling and low resolution near the surface in these studies greatly impedes the quantitative analysis of vertical soil moisture distribution and its associated dynamics within the shallow subsurface. To further examine the capacity of surface GPR, we have undertaken an extensive 26 month field study using concurrent high-frequency (i.e., 900 MHz) reflection profiling and common-midpoint (CMP) soundings to quantitatively monitor soil moisture distribution and dynamics within the shallow vadose zone. This unprecedented data set allowed us to assess the concurrent use of these techniques over two contrasting annual cycles of soil conditions. Reflection profiles provided high-resolution traveltime data between four stratigraphic reflection events while cumulative results of the CMP sounding data set produced precise depth estimates for those reflecting interfaces, which were used to convert interval-traveltime data into soil moisture. The downward propagation of major infiltration episodes associated with seasonal and transient events are well resolved by the GPR data. The use of CMP soundings permitted the determination of direct ground wave velocities, which provided high-resolution information along the air-soil interface. This improved resolution enabled better characterization of short-duration wetting/drying and freezing/thawing processes, and permitted better evaluation of the nature of the coupling between shallow and deep moisture conditions. The nature of transient infiltration pulses, evapotranspiration episodes, and deep drainage patterns observed in the GPR data series were further examined by comparing them with a vertical soil moisture flow simulation based on the variably saturated model, HYDRUS-1D. Using laboratory-derived soil hydraulic property information from soil

  9. High resolution and dynamic imaging of biopersistence and bioreactivity of extra and intracellular MWNTs exposed to microglial cells.

    Science.gov (United States)

    Goode, Angela E; Gonzalez Carter, Daniel A; Motskin, Michael; Pienaar, Ilse S; Chen, Shu; Hu, Sheng; Ruenraroengsak, Pakatip; Ryan, Mary P; Shaffer, Milo S P; Dexter, David T; Porter, Alexandra E

    2015-11-01

    Multi-walled carbon nanotubes (MWNTs) are increasingly being developed both as neuro-therapeutic drug delivery systems to the brain and as neural scaffolds to drive tissue regeneration across lesion sites. MWNTs with different degrees of acid oxidation may have different bioreactivities and propensities to aggregate in the extracellular environment, and both individualised and aggregated MWNTs may be expected to be found in the brain. Before practical application, it is vital to understand how both aggregates and individual MWNTs will interact with local phagocytic immune cells, the microglia, and ultimately to determine their biopersistence in the brain. The processing of extra- and intracellular MWNTs (both pristine and when acid oxidised) by microglia was characterised across multiple length scales by correlating a range of dynamic, quantitative and multi-scale techniques, including: UV-vis spectroscopy, light microscopy, focussed ion beam scanning electron microscopy and transmission electron microscopy. Dynamic, live cell imaging revealed the ability of microglia to break apart and internalise micron-sized extracellular agglomerates of acid oxidised MWNTs, but not pristine MWNTs. The total amount of MWNTs internalised by, or strongly bound to, microglia was quantified as a function of time. Neither the significant uptake of oxidised MWNTs, nor the incomplete uptake of pristine MWNTs affected microglial viability, pro-inflammatory cytokine release or nitric oxide production. However, after 24 h exposure to pristine MWNTs, a significant increase in the production of reactive oxygen species was observed. Small aggregates and individualised oxidised MWNTs were present in the cytoplasm and vesicles, including within multilaminar bodies, after 72 h. Some evidence of morphological damage to oxidised MWNT structure was observed including highly disordered graphitic structures, suggesting possible biodegradation. This work demonstrates the utility of dynamic

  10. Catalytic Chemistry on Oxide Nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Asthagiri, Aravind; Dixon, David A.; Dohnalek, Zdenek; Kay, Bruce D.; Rodriquez, Jose A.; Rousseau, Roger J.; Stacchiola, Dario; Weaver, Jason F.

    2016-05-29

    Metal oxides represent one of the most important and widely employed materials in catalysis. Extreme variability of their chemistry provides a unique opportunity to tune their properties and to utilize them for the design of highly active and selective catalysts. For bulk oxides, this can be achieved by varying their stoichiometry, phase, exposed surface facets, defect, dopant densities and numerous other ways. Further, distinct properties from those of bulk oxides can be attained by restricting the oxide dimensionality and preparing them in the form of ultrathin films and nanoclusters as discussed throughout this book. In this chapter we focus on demonstrating such unique catalytic properties brought by the oxide nanoscaling. In the highlighted studies planar models are carefully designed to achieve minimal dispersion of structural motifs and to attain detailed mechanistic understanding of targeted chemical transformations. Detailed level of morphological and structural characterization necessary to achieve this goal is accomplished by employing both high-resolution imaging via scanning probe methods and ensemble-averaged surface sensitive spectroscopic methods. Three prototypical examples illustrating different properties of nanoscaled oxides in different classes of reactions are selected.

  11. 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.

  12. Monitoring Seasonal Hydrological Dynamics of Minerotrophic Peatlands Using Multi-Date GeoEye-1 Very High Resolution Imagery and Object-Based Classification

    Directory of Open Access Journals (Sweden)

    Monique Bernier

    2012-06-01

    Full Text Available The La Grande River watershed, located in the James Bay region (54°N, Quebec, Canada, is a major contributor to the production of hydroelectricity in the province. Peatlands cover up to 20% of the terrestrial environment in this region. Their hydrological behavior is not well understood. The present study is part of a multidisciplinary project which is aimed at analyzing the hydrological processes in these minerotrophic peatlands (fens in order to provide effective monitoring tools to water managers. The objective of this study was to use VHR remote sensing data to understand the seasonal dynamics of the hydrology in fens. A series of 10 multispectral pan-sharpened GeoEye-1 images (with a spatial resolution of 40 cm were acquired during the snow-free season (May to October in 2009 and 2010, centered on two study sites in the Laforge sector (54°06'N; 72°30'W. These are two fens instrumented for continuous hydrometeorological monitoring (water level, discharge, precipitation, air temperature. An object-based classification procedure was set up and applied. It consisted of segmenting the imagery into objects using the multiresolution segmentation algorithm (MRIS to delineate internal structures in the peatlands (aquatic, semi-aquatic, and terrestrial. Then, the objects were labeled using a fuzzy logic based algorithm. The overall classification accuracy of the 10 images was assessed to be 82%. The time series of the peatland mapping demonstrated the existence of important intra-seasonal spatial dynamics in the aquatic and semi-aquatic compartments. It was revealed that the dynamics amplitude depended on the morphological features of the fens. The observed spatial dynamics was also closely related to the evolution of the measured water levels.

  13. From Catalytic Reaction Networks to Protocells

    Science.gov (United States)

    Kaneko, Kunihiko

    2013-12-01

    In spite of recent advances, there still remains a large gape between a set of chemical reactions and a biological cell. Here we discuss several theoretical efforts to fill in the gap. The topics cover (i) slow relaxation to equilibrium due to glassy behavior in catalytic reaction networks (ii) consistency between molecule replication and cell growth, as well as energy metabolism (iii) control of a system by minority molecules in mutually catalytic system, which work as a carrier of genetic information, and leading to evolvability (iv) generation of a compartmentalized structure as a cluster of molecules centered around the minority molecule, and division of the cluster accompanied by the replication of minority molecule (v) sequential, logical process over several states from concurrent reaction dynamics, by taking advantage of discreteness in molecule number.

  14. In situ high-resolution transmission electron microscopy of dislocation formation and dynamics during the crystallization of amorphous SrTiO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sung Bo [Max-Planck-Institut fuer Metallforschung, Heisenbergstrasse 3, D-70569 Stuttgart (Germany)]. E-mail: bolee@mf.mpg.de; Sigle, Wilfried [Max-Planck-Institut fuer Metallforschung, Heisenbergstrasse 3, D-70569 Stuttgart (Germany); Phillipp, Fritz [Max-Planck-Institut fuer Metallforschung, Heisenbergstrasse 3, D-70569 Stuttgart (Germany); Brunner, Dieter [Max-Planck-Institut fuer Metallforschung, Heisenbergstrasse 3, D-70569 Stuttgart (Germany)

    2005-04-15

    In situ high-resolution TEM imaging of an ion-milled SrTiO{sub 3} sample during annealing at 925 and 940 deg C is reported. Regions that were amorphized during the ion-milling at room temperature are observed to crystallize, forming low-angle grain boundaries. At the grain boundaries, perfect a<0 0 1> dislocations and two climb-dissociated a/2<0 1 1> dislocations were observed. The experimental observations also include dynamic dislocation phenomena, such as glide, climb, and annihilation. Interestingly, the separation of the two a/2<0 1 1> partial dislocations in the low-angle grain boundaries is not constant, but temporarily fluctuates around a mean value of 2 nm.

  15. PMTs of superior time resolution, wide dynamic range, and low cross-talk multi-anode PMTs

    International Nuclear Information System (INIS)

    In the field of high energy physics (HEP) experiments, the requirements to detector components are becoming more stringent due to the higher rate environment and higher energy accelerator available in the near future. Among various detectors, photon detectors are well known to be superior in terms of response time and dynamic range. A photomultiplier tube (PMT) is one of such devices with very high gain and low noise performance. Recently, the authors have developed a new type of PMT with fine mesh (FM) dynodes who have exceptional performance in time response and linearity with high gain even under magnetic fields. The PMTs are available not only as conventional single-anode, but as multi-anode reads-out with very low cross-talk. In this paper, their characteristics are discussed in detail

  16. Catalytic reforming process

    Energy Technology Data Exchange (ETDEWEB)

    Absil, R.P.; Huss, A. Jr.; McHale, W.D.; Partridge, R.D.

    1989-06-13

    This patent describes a catalytic reforming process which comprises contacting a naphtha range feed with a low acidity extrudate comprising an intermediate and/or a large pore acidic zeolite bound with a low acidity refractory oxide under reforming conditions to provide a reaction product of increased aromatic content, the extrudate having been prepared with at least an extrusion-facilitating amount of a low acidity refractory oxide in colloidal form and containing at least one metal species selected from the platinum group metals.

  17. 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

  18. Probing catalytic rate enhancement during intramembrane proteolysis.

    Science.gov (United States)

    Arutyunova, Elena; Smithers, Cameron C; Corradi, Valentina; Espiritu, Adam C; Young, Howard S; Tieleman, D Peter; Lemieux, M Joanne

    2016-09-01

    Rhomboids are ubiquitous intramembrane serine proteases involved in various signaling pathways. While the high-resolution structures of the Escherichia coli rhomboid GlpG with various inhibitors revealed an active site comprised of a serine-histidine dyad and an extensive oxyanion hole, the molecular details of rhomboid catalysis were unclear because substrates are unknown for most of the family members. Here we used the only known physiological pair of AarA rhomboid with its psTatA substrate to decipher the contribution of catalytically important residues to the reaction rate enhancement. An MD-refined homology model of AarA was used to identify residues important for catalysis. We demonstrated that the AarA active site geometry is strict and intolerant to alterations. We probed the roles of H83 and N87 oxyanion hole residues and determined that substitution of H83 either abolished AarA activity or reduced the transition state stabilization energy (ΔΔG‡) by 3.1 kcal/mol; substitution of N87 decreased ΔΔG‡ by 1.6-3.9 kcal/mol. Substitution M154, a residue conserved in most rhomboids that stabilizes the catalytic general base, to tyrosine, provided insight into the mechanism of nucleophile generation for the catalytic dyad. This study provides a quantitative evaluation of the role of several residues important for hydrolytic efficiency and oxyanion stabilization during intramembrane proteolysis. PMID:27071148

  19. First high dynamic range and high resolution images of the sky obtained with a diffractive Fresnel array telescope

    Science.gov (United States)

    Koechlin, Laurent; Rivet, Jean-Pierre; Deba, Paul; Serre, Denis; Raksasataya, Truswin; Gili, René; David, Jules

    2012-03-01

    This paper presents high contrast images of sky sources, obtained from the ground with a novel optical concept: Fresnel arrays. We demonstrate the efficiency of a small 20 cm prototype Fresnel array for making images with high brightness ratios, achieving contrasts up to 4 × 105 on sky sources such as Mars and its satellites, and the Sirius A-B couple. These validation results are promising for future applications in space, for example the 4 m array we have proposed to ESA in the frame of the "Call for a Medium-size mission opportunity for a launch in 2022". Fresnel imagers are the subject of a topical issue of Experimental Astronomy published in 2011, but only preliminary results were presented at the time. Making images of astronomical bodies requires an optical component to focus light. This component is usually a mirror or a lens, the quality of which is critical for sharp and high contrast images. However, reflection on a mirror and refraction through a lens are not the only ways to focus light: an alternative is provided by diffraction through binary masks (opaque foils with multiple precisely etched sub-apertures). Our Fresnel arrays are such diffractive focusers, they offer weight, price and size advantages over traditional optics in space-based astronomical instruments. This novel approach requires only void apertures of special shapes in an opaque material to form sharp images, thus avoiding the wavefront distortion, diffusion and spectral absorption associated with traditional optical media. In our setup, lenses and/or mirrors are involved only downstream (at small sizes) for focal instrumentation and chromatic correction. Fresnel arrays produce high contrast images, the resolution of which reaches the theoretical limit of diffraction. Unlike mirrors, they do not require high precision polishing or positioning, and can be used in a large domain of wavelengths from far IR to far UV, enabling the study of many science cases in astrophysics from exoplanet

  20. Evaluation of Dynamical Downscaling Resolution Effect on Wind Energy Forecast Value for a Wind Farm in Central Sweden

    Science.gov (United States)

    Rosgaard, Martin; Hahmann, Andrea; Skov Nielsen, Torben; Giebel, Gregor; Ejnar Sørensen, Poul; Madsen, Henrik

    2014-05-01

    For any energy system relying on wind power, accurate forecasts of wind fluctuations are essential for efficient integration into the power grid. Increased forecast precision allows end-users to plan day-ahead operation with reduced risk of penalties which in turn supports the feasibility of wind energy. This study aims to quantify value added to wind energy forecasts in the 12-48 hour leadtime by downscaling global numerical weather prediction (NWP) data using a limited-area NWP model. The accuracy of statistical wind power forecasting tools depends strongly on this NWP input. Typical performance metrics are mean absolute error or root mean square error for predicted- against observed wind power production, and these metrics are closely related to wind speed forecast bias and correlation with observations. Wind speed bias can be handled in the statistical wind power forecasting model, though it is entirely up to it's NWP input to describe the wind speed correlation correctly. The basis of comparison for forecasts is data from the Stor-Rotliden wind farm in central Sweden. The surrounding forest adds to the forecasting challenge, thus motivating the downscaling experiment as the potential for wind power forecast improvement is higher in complex terrain. The 40 Vestas V90 turbines were erected in 2009 and correspond to 78MWe installed electrical capacity. Forecasts from global and limited-area NWP models, together covering five different horizontal computational grid spacings of ~50km down to ~1km, are studied for a yearlong, continuous time period. The preliminary results shown quantify forecast strengths and weaknesses for each NWP model resolution.

  1. 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.

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

    International Nuclear Information System (INIS)

    We investigate the volumetric glass transition temperature Tg 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 Tg increases clearly with the degree of cross-linking for all-atomistic (AA) and CG simulations. The transition Tg 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 Tg 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. 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.

  4. 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.

  5. Production of a Dynamic Cropland Mask by Processing Remote Sensing Image Series at High Temporal and Spatial Resolutions

    Directory of Open Access Journals (Sweden)

    Silvia Valero

    2016-01-01

    Full Text Available The exploitation of new high revisit frequency satellite observations is an important opportunity for agricultural applications. The Sentinel-2 for Agriculture project S2Agri (http://www.esa-sen2agri.org/SitePages/Home.aspx is designed to develop, demonstrate and facilitate the Sentinel-2 time series contribution to the satellite EO component of agriculture monitoring for many agricultural systems across the globe. In the framework of this project, this article studies the construction of a dynamic cropland mask. This mask consists of a binary “annual-cropland/no-annual-cropland” map produced several times during the season to serve as a mask for monitoring crop growing conditions over the growing season. The construction of the mask relies on two classical pattern recognition techniques: feature extraction and classification. One pixel- and two object-based strategies are proposed and compared. A set of 12 test sites are used to benchmark the methods and algorithms with regard to the diversity of the agro-ecological context, landscape patterns, agricultural practices and actual satellite observation conditions. The classification results yield promising accuracies of around 90% at the end of the agricultural season. Efforts will be made to transition this research into operational products once Sentinel-2 data become available.

  6. Dynamic early Holocene vegetation development on the Faroe Islands inferred from high-resolution plant macrofossil and pollen data

    Science.gov (United States)

    Hannon, Gina E.; Rundgren, Mats; Jessen, Catherine A.

    2010-03-01

    Vegetation dynamics during the earliest part of the Holocene (11,250-10,250 cal yr BP) have been reconstructed from a lacustrine sequence on Sandoy, the Faroe Islands, using detailed plant macrofossil and pollen evidence. The plant macrofossils suggest the initial vegetation was sparse herb and shrub tundra, with Salix herbacea and open-ground species, followed by the development of a denser and more species-rich arctic heathland after 11,150 cal yr BP. Despite high pollen values for Betula nana, macrofossils are rare. The bulk of the macrofossils recorded are S. herbacea and Empetrum leaves with numerous herb taxa and an abundance of Racomitrium moss. Conditions start to change around 10,800 cal yr BP, with increased catchment erosion and sediment delivery to the lake from ca. 10,600 cal yr BP, and a transition to alternating Cyperaceae and Poaceae communities between ca. 10,450 and 10,250 cal yr BP. This vegetation change, which has been recorded throughout the Faroes, has previously been interpreted as a retrogressive shift from woody shrubs to a herbaceous community. The detailed plant macrofossil data show the shift is the replacement of an Empetrum arctic heathland by grassland and moist sedge communities. These taxa dominate the modern landscape.

  7. Continuous monitoring bed-level dynamics on an intertidal flat: introducing novel stand-alone high-resolution SED-sensors

    Science.gov (United States)

    Hu, Zhan; Lenting, Walther; van der Wal, Daphne; Bouma, Tjeerd

    2015-04-01

    Tidal flat morphology is continuously shaped by hydrodynamic force, resulting in highly dynamic bed elevations. The knowledge of short-term bed-level changes is important both for understanding sediment transport processes as well as for assessing critical ecological processes such as e.g. vegetation recruitment chances on tidal flats. Due to the labour involved, manual discontinuous measurements lack the ability to continuously monitor bed-elevation changes. Existing methods for automated continuous monitoring of bed-level changes lack vertical accuracy (e.g., Photo-Electronic Erosion Pin sensor and resistive rod) or limited in spatial application by using expensive technology (e.g., acoustic bed level sensors). A method provides sufficient accuracy with a reasonable cost is needed. In light of this, a high-accuracy sensor (2 mm) for continuously measuring short-term Surface-Elevation Dynamics (SED-sensor) was developed. This SED-sensor makes use of photovoltaic cells and operates stand-alone using internal power supply and data logging system. The unit cost and the labour in deployments is therefore reduced, which facilitates monitoring with a number of units. In this study, the performance of a group of SED-sensors is tested against data obtained with precise manual measurements using traditional Sediment Erosion Bars (SEB). An excellent agreement between the two methods was obtained, indicating the accuracy and precision of the SED-sensors. Furthermore, to demonstrate how the SED-sensors can be used for measuring short-term bed-level dynamics, two SED-sensors were deployed for 1 month at two sites with contrasting wave exposure conditions. Daily bed-level changes were obtained including a severe storm erosion event. The difference in observed bed-level dynamics at both sites was statistically explained by their different hydrodynamic conditions. Thus, the stand-alone SED-sensor can be applied to monitor sediment surface dynamics with high vertical and temporal

  8. 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

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

    International Nuclear Information System (INIS)

    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<0.005) and Tiffeneau index (p<0.005) which were lower in current-smokers or former-smokers, although still within the normal range. The HRCT study did not show areas of emphysema or air trapping in non smokers. In the smokers' group, air trapping was observed in 30.7% of cases: 33% former-smokers and 29.4% current smokers (mean extension was 21.36% in former smokers and 9.48% in current smokers). Mean extension in the smokers

  10. Ubiquitous ``glassy'' relaxation in catalytic reaction networks

    Science.gov (United States)

    Awazu, Akinori; Kaneko, Kunihiko

    2009-10-01

    Study of reversible catalytic reaction networks is important not only as an issue for chemical thermodynamics but also for protocells. From extensive numerical simulations and theoretical analysis, slow relaxation dynamics to sustain nonequlibrium states are commonly observed. These dynamics show two types of salient behaviors that are reminiscent of glassy behavior: slow relaxation along with the logarithmic time dependence of the correlation function and the emergence of plateaus in the relaxation-time course. The former behavior is explained by the eigenvalue distribution of a Jacobian matrix around the equilibrium state that depends on the distribution of kinetic coefficients of reactions. The latter behavior is associated with kinetic constraints rather than metastable states and is due to the absence of catalysts for chemicals in excess and the negative correlation between two chemical species. Examples are given and generality is discussed with relevance to bottleneck-type dynamics in biochemical reactions as well.

  11. 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

  12. Evolution of random catalytic networks

    Energy Technology Data Exchange (ETDEWEB)

    Fraser, S.M. [Santa Fe Inst., NM (United States); Reidys, C.M. [Santa Fe Inst., NM (United States)]|[Los Alamos National Lab., NM (United States)

    1997-06-01

    In this paper the authors investigate the evolution of populations of sequences on a random catalytic network. Sequences are mapped into structures, between which are catalytic interactions that determine their instantaneous fitness. The catalytic network is constructed as a random directed graph. They prove that at certain parameter values, the probability of some relevant subgraphs of this graph, for example cycles without outgoing edges, is maximized. Populations evolving under point mutations realize a comparatively small induced subgraph of the complete catalytic network. They present results which show that populations reliably discover and persist on directed cycles in the catalytic graph, though these may be lost because of stochastic effects, and study the effect of population size on this behavior.

  13. Modeling the Complete Catalytic Cycle of Aspartoacylase.

    Science.gov (United States)

    Kots, Ekaterina D; Khrenova, Maria G; Lushchekina, Sofya V; Varfolomeev, Sergei D; Grigorenko, Bella L; Nemukhin, Alexander V

    2016-05-12

    The complete catalytic cycle of aspartoacylase (ASPA), a zinc-dependent enzyme responsible for cleavage of N-acetyl-l-aspartate, is characterized by the methods of molecular modeling. The reaction energy profile connecting the enzyme-substrate (ES) and the enzyme-product (EP) complexes is constructed by the quantum mechanics/molecular mechanics (QM/MM) method assisted by the molecular dynamics (MD) simulations with the QM/MM potentials. Starting from the crystal structure of ASPA complexed with the intermediate analogue, the minimum-energy geometry configurations and the corresponding transition states are located. The stages of substrate binding to the enzyme active site and release of the products are modeled by MD calculations with the replica-exchange umbrella sampling technique. It is shown that the first reaction steps, nucleophilic attack of a zinc-bound nucleophilic water molecule at the carbonyl carbon and the amide bond cleavage, are consistent with the glutamate-assisted mechanism hypothesized for the zinc-dependent hydrolases. The stages of formation of the products, acetate and l-aspartate, and regeneration of the enzyme are characterized for the first time. The constructed free energy diagram from the reactants to the products suggests that the enzyme regeneration, but not the nucleophilic attack of the catalytic water molecule, corresponds to the rate-determining stage of the full catalytic cycle of ASPA. PMID:27089954

  14. Bifunctional catalytic electrode

    Science.gov (United States)

    Cisar, Alan (Inventor); Murphy, Oliver J. (Inventor); Clarke, Eric (Inventor)

    2005-01-01

    The present invention relates to an oxygen electrode for a unitized regenerative hydrogen-oxygen fuel cell and the unitized regenerative fuel cell having the oxygen electrode. The oxygen electrode contains components electrocatalytically active for the evolution of oxygen from water and the reduction of oxygen to water, and has a structure that supports the flow of both water and gases between the catalytically active surface and a flow field or electrode chamber for bulk flow of the fluids. The electrode has an electrocatalyst layer and a diffusion backing layer interspersed with hydrophilic and hydrophobic regions. The diffusion backing layer consists of a metal core having gas diffusion structures bonded to the metal core.

  15. 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.

  16. High-resolution field-cycling NMR studies of a DNA octamer as a probe of phosphodiester dynamics and comparison with computer simulation.

    Science.gov (United States)

    Roberts, Mary F; Cui, Qizhi; Turner, Christopher J; Case, David A; Redfield, Alfred G

    2004-03-30

    for different phosphate linkages in the octamer duplex. The increasing R(1) at high fields reflects CSA relaxation due to internal motions, for which a correlation time, tau(hf), can be approximately extracted with the aid of additional measurements at 14.0 and 17.6 T. We conclude that tau(hf) values are relatively large, in the range of about 150 ps. Insight into the motions leading to this correlation time was gained by a 28 ns molecular dynamics simulation of the molecule. S(2) and tau(s) (corresponding to tau(hf)) predicted by this simulation were in good agreement with the experimental values from the field-cycling data. Both the effect of Mg(2+) on the dynamic parameters extracted from (31)P relaxation rates and the field dependence of relaxation rates for several protons of the octamer were measured. High-resolution field cycling opens up the possibility of monitoring residue-specific dipolar interactions and dynamics for the phosphorus nuclei of diverse oligonucleotides. PMID:15035634

  17. Unsteady catalytic processes and sorption-catalytic technologies

    International Nuclear Information System (INIS)

    Catalytic processes that occur under conditions of the targeted unsteady state of the catalyst are considered. The highest efficiency of catalytic processes was found to be ensured by a controlled combination of thermal non-stationarity and unsteady composition of the catalyst surface. The processes based on this principle are analysed, in particular, catalytic selective reduction of nitrogen oxides, deep oxidation of volatile organic impurities, production of sulfur by the Claus process and by hydrogen sulfide decomposition, oxidation of sulfur dioxide, methane steam reforming and anaerobic combustion, selective oxidation of hydrocarbons, etc.

  18. 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...

  19. Catalytic mechanisms by biological systems : Special issue introduction

    NARCIS (Netherlands)

    Fraaije, Marco W; Scrutton, Nigel S

    2013-01-01

    Research on enzyme mechanisms is advancing knowledge of the chemistry and biochemistry of catalytic mechanisms by biological systems. The structural-dynamical properties of enzymes are of key importance. Advanced methodological approaches and new insights into enzyme functioning, and new emerging ap

  20. 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

  1. 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

  2. Benchmarking conflict resolution algorithms

    OpenAIRE

    Vanaret, Charlie; Gianazza, David; Durand, Nicolas; Gotteland, Jean-Baptiste

    2012-01-01

    Applying a benchmarking approach to conflict resolution problems is a hard task, as the analytical form of the constraints is not simple. This is especially the case when using realistic dynamics and models, considering accelerating aircraft that may follow flight paths that are not direct. Currently, there is a lack of common problems and data that would allow researchers to compare the performances of several conflict resolution algorithms. The present paper introduces a benchmarking approa...

  3. Synthesis and catalytic properties of microemulsion-derived cerium oxide nanoparticles

    Science.gov (United States)

    Kockrick, Emanuel; Schrage, Christian; Grigas, Anett; Geiger, Dorin; Kaskel, Stefan

    2008-07-01

    The synthesis of cerium dioxide nanoparticles using an inverse microemulsion technique and precipitation method was investigated. Cerium hydroxide nanoparticles were synthesized by adding diluted ammonia to n-heptane-surfactant-cerium nitrate system. The micelle and particle size in the range of 5-12 nm were controlled by varying the molar water to surfactant ratio and analyzed by dynamic light scattering (DLS), small angle X-ray scattering (SAXS) and high-resolution transmission electron microscopy (HRTEM). Cerium hydroxide nanoparticles were isolated and subsequently treated at 100-600 °C to obtain nanoscale ceria. Crystallite sizes of cerium dioxide in the range of 6-16 nm were estimated by Scherrer analysis by X-ray diffraction (XRD) and HRTEM. The catalytic activity of particles annealed at 400 and 600 °C in soot combustion reactions was characterized by temperature-programmed oxidation (TPO) indicating a size-dependant activity. Crystallite sizes and catalytic stability of elevated ceria systems were tested in second combustion cycles.

  4. Warm Absorbers in X-rays (WAX), a comprehensive high resolution grating spectral study of a sample of Seyfert Galaxies: II. Warm Absorber dynamics and feedback to galaxies

    CERN Document Server

    Laha, Sibasish; Chakravorty, Susmita; Dewangan, Gulab C; Kembhavi, Ajit K

    2016-01-01

    This paper is a sequel to the extensive study of warm absorber (WA) in X-rays carried out using high resolution grating spectral data from XMM-Newton satellite (WAX-I). Here we discuss the global dynamical properties as well as the energetics of the WA components detected in the WAX sample. The slope of WA density profile ($n\\propto r^{-\\alpha}$) estimated from the linear regression slope of ionization parameter $\\xi$ and column density $N_H$ in the WAX sample is $\\alpha=1.236\\pm 0.034$. We find that the WA clouds possibly originate as a result of photo-ionised evaporation from the inner edge of the torus (torus wind). They can also originate in the cooling front of the shock generated by faster accretion disk outflows, the ultra-fast outflows (UFO), impinging onto the interstellar medium or the torus. The acceleration mechanism for the WA is complex and neither radiatively driven wind nor MHD driven wind scenario alone can describe the outflow acceleration. However, we find that radiative forces play a signi...

  5. 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)

    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

  6. Immigration process in catalytic medium

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The longtime behavior of the immigration process associated with a catalytic super-Brownian motion is studied. A large number law is proved in dimension d≤3 and a central limit theorem is proved for dimension d=3.

  7. Catalytic DNA with phosphatase activity

    OpenAIRE

    Chandrasekar, Jagadeeswaran; Silverman, Scott K.

    2013-01-01

    Catalytic DNA sequences (deoxyribozymes, DNA enzymes, or DNAzymes) have been identified by in vitro selection for various catalytic activities. Expanding the limits of DNA catalysis is an important fundamental objective and may facilitate practical utility of catalysts that can be obtained from entirely unbiased (random) sequence populations. In this study, we show that DNA can catalyze Zn2+-dependent phosphomonoester hydrolysis of tyrosine and serine side chains (i.e., exhibit phosphatase ac...

  8. Catalytic Mechanism of Human Alpha-galactosidase

    Energy Technology Data Exchange (ETDEWEB)

    Guce, A.; Clark, N; Salgado, E; Ivanen, D; Kulinskaya, A; Brumer, H; Garman, S

    2010-01-01

    The enzyme {alpha}-galactosidase ({alpha}-GAL, also known as {alpha}-GAL A; E.C. 3.2.1.22) is responsible for the breakdown of {alpha}-galactosides in the lysosome. Defects in human {alpha}-GAL lead to the development of Fabry disease, a lysosomal storage disorder characterized by the buildup of {alpha}-galactosylated substrates in the tissues. {alpha}-GAL is an active target of clinical research: there are currently two treatment options for Fabry disease, recombinant enzyme replacement therapy (approved in the United States in 2003) and pharmacological chaperone therapy (currently in clinical trials). Previously, we have reported the structure of human {alpha}-GAL, which revealed the overall structure of the enzyme and established the locations of hundreds of mutations that lead to the development of Fabry disease. Here, we describe the catalytic mechanism of the enzyme derived from x-ray crystal structures of each of the four stages of the double displacement reaction mechanism. Use of a difluoro-{alpha}-galactopyranoside allowed trapping of a covalent intermediate. The ensemble of structures reveals distortion of the ligand into a {sup 1}S{sub 3} skew (or twist) boat conformation in the middle of the reaction cycle. The high resolution structures of each step in the catalytic cycle will allow for improved drug design efforts on {alpha}-GAL and other glycoside hydrolase family 27 enzymes by developing ligands that specifically target different states of the catalytic cycle. Additionally, the structures revealed a second ligand-binding site suitable for targeting by novel pharmacological chaperones.

  9. Stochastic Physicochemical Dynamics

    OpenAIRE

    Tsekov, Roumen

    2001-01-01

    The monograph considers thermodynamic relaxation in quantum systems, stochastic dynamics of gas molecules, fluctuation stability of thin liquid films, resonant diffusion in modulated solid structures and catalytic kinetics of chemical dissociation.

  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. Pulsed synchrotron x-ray as a tool for providing molecular movies at 100-picosecond temporal and sub-nanometer spatial resolution

    Energy Technology Data Exchange (ETDEWEB)

    Adachi, S; Kawata, H [Photon Factory, High Energy Accelerator Research Organization (KEK) (Japan); Nozawa, S; Ichiyanagi, K; Ichikawa, H; Guerin, L; Tazaki, R; Sato, T; Tomita, A; Koshihara, S [Non-Equilibrium Dynamics Project, ERATO, JST (Japan); Chollet, M [Frontier Collaborative Research Center and Department of Materials Science, Tokyo Institute of Technology (Japan); Sawa, H [Department of Materials Science and Engineering, Nagoya University (Japan); Arima, T, E-mail: shinichi.adachi@kek.j [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University (Japan)

    2009-02-01

    Time-resolved X-ray techniques utilizing pulsed nature of synchrotron radiation are becoming general and powerful tools to explore structural dynamics in materials and biological systems. The time-resolved technique enables to produce structural movies at 100-picosecond temporal and sub-nanometer spatial resolution. It will be fascinating to apply such capabilities to capture ultrafast cooperative phenomena in strongly-correlated electron systems, photochemical catalytic reaction dynamics in liquid or on solid surface, light-induced response of photosensitive protein molecules, etc. The time-resolved X-ray studies conducted at NW14, PF-AR, KEK will be presented.

  12. Pulsed synchrotron x-ray as a tool for providing molecular movies at 100-picosecond temporal and sub-nanometer spatial resolution

    International Nuclear Information System (INIS)

    Time-resolved X-ray techniques utilizing pulsed nature of synchrotron radiation are becoming general and powerful tools to explore structural dynamics in materials and biological systems. The time-resolved technique enables to produce structural movies at 100-picosecond temporal and sub-nanometer spatial resolution. It will be fascinating to apply such capabilities to capture ultrafast cooperative phenomena in strongly-correlated electron systems, photochemical catalytic reaction dynamics in liquid or on solid surface, light-induced response of photosensitive protein molecules, etc. The time-resolved X-ray studies conducted at NW14, PF-AR, KEK will be presented.

  13. Scanning electrochemical microscopy of individual catalytic nanoparticles.

    Science.gov (United States)

    Sun, Tong; Yu, Yun; Zacher, Brian J; Mirkin, Michael V

    2014-12-15

    Electrochemistry at individual metal nanoparticles (NPs) can provide new insights into their electrocatalytic behavior. Herein, the electrochemical activity of single AuNPs attached to the catalytically inert carbon surface is mapped by using extremely small (≥3 nm radius) polished nanoelectrodes as tips in the scanning electrochemical microscope (SECM). The use of such small probes resulted in the spatial resolution significantly higher than in previously reported electrochemical images. The currents produced by either rapid electron transfer or the electrocatalytic hydrogen evolution reaction at a single 10 or 20 nm NP were measured and quantitatively analyzed. The developed methodology should be useful for studying the effects of nanoparticle size, geometry, and surface attachment on electrocatalytic activity in real-world application environment. PMID:25332196

  14. Structural and dynamic aspects of binding of prototype lexitropsin to the decadeoxyribonucleotide d(CGCAATTGCC)2 deduced from high-resolution 1H NMR studies

    International Nuclear Information System (INIS)

    Structural and dynamic properties of the self-complementary decadeoxyribonucleotide d-(CGCAATTGCC)2 and the interaction between a prototype lexitropsin, or information-reading oligopeptide, and the decadeoxyribonucleotide and are deduced by using high-resolution 1H NMR techniques. The nonexchangeable and imino proton resonances of d(CGCAATTGCG)2 have been completely assigned by two-dimensional NMR studies. The decadeoxyribonucleotide exists as a right-handed B-DNA. In the 1H NMR spectrum of the l:1 complex, the selective chemical shifts and removal of degeneracy of AH2(4), AH2(5), T-CH3(6), and T-CH3(7) due to the anisotropy effects of the heterocyclic moieties of the ligand, and with lesser effects at the flanking base sites C(3) and G(8), locate the drug centrally in the decadeoxyribonucleotide. This conclusion is supported by plots of individual chemical shift changes across the decadeoxyribonucleotide. Strong nuclear Overhauser effects (NOEs) between pyrrol H5 and AH2(5), and weaker NOEs to AH1'(5), TH3'(6), and AH2'(5), firmly locate the ligand in the minor groove. Intraligand NOEs between the adjacent heterocyclic moieties indicate that the lexitropsin is subject to propeller twisting about the N6-C9 bond in both the bound and free forms. Nuclear Overhauser effect spectroscopy (NOESY) and correlated spectroscopy (COSY) experiments also indicate that the removal of degeneracy of the C16 methylene protons upon complexation may arise from restricted rotation about the C15-N9, C15-C16, and C16-C17 bonds. NOE measurements on the decadeoxyribonucleotide in the 1:1 complex confirm it exists as a right-handed helix and belongs to the B family. Alternative mechanisms for this exchange process are considered

  15. 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...... with particle size. We find that the fraction of low-coordinated Au atoms scales approximately with the catalytic activity, suggesting that atoms on the corners and edges of Au nanoparticles are the active sites. This effect is explained using density functional calculations....

  16. Catalytic distillation water recovery subsystem

    Science.gov (United States)

    Budininkas, P.; Rasouli, F.

    1985-01-01

    An integrated engineering breadboard subsystem for the recovery of potable water from untreated urine based on the vapor phase catalytic ammonia removal was designed, fabricated and tested. Unlike other evaporative methods, this process catalytically oxidizes ammonia and volatile hydrocarbons vaporizing with water to innocuous products; therefore, no pretreatment of urine is required. Since the subsystem is fabricated from commercially available components, its volume, weight and power requirements are not optimized; however, it is suitable for zero-g operation. The testing program consists of parametric tests, one month of daily tests and a continuous test of 168 hours duration. The recovered water is clear, odorless, low in ammonia and organic carbon, and requires only an adjustment of its pH to meet potable water standards. The obtained data indicate that the vapor phase catalytic ammonia removal process, if further developed, would also be competitive with other water recovery systems in weight, volume and power requirements.

  17. Engineering reactors for catalytic reactions

    Indian Academy of Sciences (India)

    Vivek V Ranade

    2014-03-01

    Catalytic reactions are ubiquitous in chemical and allied industries. A homogeneous or heterogeneous catalyst which provides an alternative route of reaction with lower activation energy and better control 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 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 and recent advances in process intensification/ multifunctional reactors are discussed to illustrate the approach.

  18. 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.

  19. 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.

  20. Three-dimensional simulation and modeling of a catalytic cracking fluidized bed reactor - cluster formation; Modelagem e simulacao tridimensional de um reator de craqueamento catalitico em leito fluidizado - formacao de clusters

    Energy Technology Data Exchange (ETDEWEB)

    Georg, Ivan Carlos; Maliska, Clovis Raimundo [Santa Catarina Univ., Florianopolis, SC (Brazil). Programa de Pos-graduacao em Engenharia Mecanica. Lab. de Simulacao Numerica em Mecanica dos Fluidos e Transferencia de Calor]. E-mail: ivan@sinmec.ufsc; maliska@sinmec.ufsc.br; Porto, Luismar Marques [Santa Catarina Univ., Florianopolis, SC (Brazil). Programa de Pos-graduacao em Engenharia Quimica e Alimentos. Lab. de Tecnologias Integradas]. E-mail: luismar@enq.ufsc.br

    2003-07-01

    Fluid catalytic cracking (FCC) is an industrial process that converts heavy hydrocarbons to lower molecular-weight products that are more profit. A multiphase model are developed to describe de gas-solid flow with a 3D high resolution grid, which have the finality to capture the meso-scale structures. This structures influence the transfer mechanisms of mass, momentum, energy and the rate of the reactions. The aim of this work is to present numerical results to demonstrate that the fluid dynamic model suggested here can capture the clusters of particles. (author)

  1. Catalytic properties of niobium compounds

    International Nuclear Information System (INIS)

    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)

  2. Catalytic converter modeling for optimal gasoline-HEV energy management

    OpenAIRE

    Michel, Pierre; Charlet, Alain; Colin, Guillaume; Chamaillard, Yann; Bloch, Gérard; Nouillant, Cédric

    2014-01-01

    International audience A simple multi-0D model of a 3-Way Catalytic Converter (3WCC) is built from physical equations, integrating the temperature dynamics and a pollutant emission conversion map. The validated model involves complexity and performances suitable to be integrated in a high fidelity powertrain model of a gasoline-Hybrid Electric Vehicle (HEV). Next, a pollutant constrained optimal energy management is derived from the Pontryagin Minimum Principle. The approach allows the joi...

  3. Resolution propositions; Proposition de resolution

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    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.)

  4. 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.

  5. Modelling of Surface Catalytic Reaction Systems using the Concept of Extents

    OpenAIRE

    Chhabra, Vibhuti

    2014-01-01

    Gas-solid catalytic reaction systems depend on a combination of several dynamic eects, such as mass transfer, chemisorption and surface reactions taking place simultaneously. In this master thesis, the extension of the method of extent-based model identication is proposed for catalytic reaction systems which involves the transformation of the number of moles in the gas and solid phases into decoupled state variables called (vessel) extents. This transformation computes extents of inlet, outle...

  6. First crystal structure and catalytic mechanism of a bacterial glucuronosyltransferase

    International Nuclear Information System (INIS)

    Xanthomonas campestris GumK (β-1,2-glucuronosyltransferase) is a membrane associated protein involved in the biosynthesis of xanthan, an exo polysaccharide crucial for this bacterium's phyto pathogenicity. Xanthan is also used in many important industrial applications. The x-ray crystal structure of apo-GumK was solved at 1.9 A resolution. The enzyme has two well defined Rossmann domains with a catalytic cleft between them. Recently, the crystal structure of GumK complexed with the donor substrate was also solved. We identified a number of catalytically important residues, including Asp157, which serves as the general base in the transfer reaction. The biological and structural data reported here shed light on the molecular basis for donor and acceptor selectivity in glucuronosyltransferases. (author)

  7. Pair interaction of catalytically active colloids: from assembly to escape

    Science.gov (United States)

    Sharifi-Mood, Nima; Mozaffari, Ali; Córdova-Figueroa, Ubaldo M.

    2016-07-01

    The dynamics and pair trajectory of two self-propelled colloids are reported. The autonomous motions of the colloids are due to a catalytic chemical reaction taking place asymmetrically on their surfaces that generates a concentration gradient of interactive solutes around the particles and actuate particle propulsion. We consider two spherical particles with symmetric catalytic caps extending over the local polar angles $\\theta^1_{cap}$ and $\\theta^2_{cap}$ from the centers of active sectors in an otherwise quiescent fluid. A combined analytical-numerical technique was developed to solve the coupled mass transfer equation and the hydrodynamics in the Stokes flow regime. The ensuing pair trajectory of the colloids is controlled by the reacting coverages $\\theta^j_{cap}$ and their initial relative orientation with respect to each other. Our analysis indicates two possible scenarios for pair trajectories of catalytic self-propelled particles: either the particles approach, come into contact and assemble or they interact and move away from each other (escape). For arbitrary motions of the colloids, it is found that the direction of particle rotations is the key factor in determining the escape or assembly scenario. Based on the analysis, a phase diagram is sketched for the pair trajectory of the catalytically active particles as a function of active coverages and their initial relative orientations. We believe this study has important implications in elucidation of collective behaviors of auotophoretically self-propelled colloids.

  8. 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.

  9. Catalytic Fast Pyrolysis: A Review

    Directory of Open Access Journals (Sweden)

    Theodore Dickerson

    2013-01-01

    Full Text Available Catalytic pyrolysis is a promising thermochemical conversion route for lignocellulosic biomass that produces chemicals and fuels compatible with current, petrochemical infrastructure. Catalytic modifications to pyrolysis bio-oils are geared towards the elimination and substitution of oxygen and oxygen-containing functionalities in addition to increasing the hydrogen to carbon ratio of the final products. Recent progress has focused on both hydrodeoxygenation and hydrogenation of bio-oil using a variety of metal catalysts and the production of aromatics from bio-oil using cracking zeolites. Research is currently focused on developing multi-functional catalysts used in situ that benefit from the advantages of both hydrodeoxygenation and zeolite cracking. Development of robust, highly selective catalysts will help achieve the goal of producing drop-in fuels and petrochemical commodities from wood and other lignocellulosic biomass streams. The current paper will examine these developments by means of a review of existing literature.

  10. Combined catalytic converter and afterburner

    Energy Technology Data Exchange (ETDEWEB)

    Ma, T.T.-H.

    1994-11-30

    This patent describes the combined use of a catalytic converter and afterburner. An afterburner chamber and a catalyst matrix are disposed in series within a casing. A combustible premixed charge is ignited in the afterburner chamber before it enters the catalyst matrix. This invention overcomes the problem encountered in previous designs of some of the premixed charge passing unreacted through the device unless a very long afterburner chamber is used. (UK)

  11. Investigations for designing catalytic recombiners

    International Nuclear Information System (INIS)

    In case of a severe accident in pressurised water reactors (PWR) a high amount of hydrogen up to about 20,000 m3 might be generated and released into the containments. The mixture consisting of hydrogen and oxygen may either burn or detonate, if ignited. In case of detonation the generated shock wave may endanger the components of the plant or the plant itself. Consequently, effective removal of hydrogen is required. The fact that hydrogen and oxygen react exo-thermally on catalytically acting surfaces already at low temperatures generating steam and heat is made use of in catalytic recombiners. They consist of substrates coated with catalyst (mainly platinum or palladium) which are arranged inside a casing. Being passively acting measures, recombiners do not need any additional energy supply. Experimental investigations on catalytic hydrogen recombination are conducted at FZJ (Forschungszentrum Juelich) using three test facilities. The results yield insight in the development potential of contemporary recombiner systems as well as of innovative systems. Detailed investigations on a recombiner section show strong temperature gradients over the surface of a catalytically coated sample. Dependent on the flow velocity, ignition temperature may be reached at the leading edge already at an inlet hydrogen concentration of about 5 vol.-%. The thermal strain of the substrate leads to considerable detachment of catalyst particles probably causing unintended ignition of the flammable mixture. Temperature peaks can be prevented effectively by leaving the first part of the plate uncoated. In order to avoid overheating of the catalyst elements of a recombiner even at high hydrogen concentrations a modular system of porous substrates is proposed. The metallic substrates are coated with platinum at low catalyst densities thus limiting the activity of the single specimen. A modular arrangement of these elements provides high recombination rates over a large hydrogen concentration

  12. Oxygen assisted reconstructions of rhodium and platinum nanocrystals and their effects on local catalytic activity of hydrogenation reactions

    Science.gov (United States)

    Barroo, C.; Gilis, N.; Lambeets, S. V.; Devred, F.; Visart de Bocarmé, T.

    2014-06-01

    The reconstruction of rhodium and platinum crystals of some tens of nanometres diameter was investigated during the ongoing hydrogenation of oxygen atoms resulting from the dissociation of O2 and NO2 species. Field ion and field emission electron microscopies (FIM and FEM) were used to characterise the apex of tip samples before, during and after the catalytic reactions. On rhodium samples, the exposure of less than 10 Langmuir of O2 is sufficient to induce significant morphological changes. At higher exposures, the presence of subsurface oxygen causes surface reconstructions illustrated with atomic resolution by FIM at 50 K. The same pattern is also visible at 505 K in the presence of H2 and O2 during water production. Upon the decrease of H2 pressure, surface oxidation shows a strong sensitivity to the local surface initiated along the zone lines. On platinum, the kinetic instabilities of the NO2-H2 reaction are followed by FEM at 390 K starting from a hemispherical tip sample. The instabilities are expressed as surface explosions occurring randomly in time, but synchronised over {0 1 1} facets. These instabilities expand along the lines over the (0 0 1) pole and exhibit self-sustained kinetic oscillations. The analysis of the tips by FIM after the reaction shows dark regions over the {1 1 3} facets, suggesting the extension of those to the detriment of vicinal ones. A well-controlled field evaporation procedure reveals that these regions appear dark due to the presence of surface oxygen. Structural reconstructions are observed but do not lead to the drastic morphological changes suggested by the FIM and FEM patterns. Nanoparticle dynamics must be accounted in models describing the non-linear features of catalytic reactions and more generally included in the description of catalytic properties of nanosized particles.

  13. Oxygen assisted reconstructions of rhodium and platinum nanocrystals and their effects on local catalytic activity of hydrogenation reactions

    Energy Technology Data Exchange (ETDEWEB)

    Barroo, C.; Gilis, N.; Lambeets, S.V.; Devred, F.; Visart de Bocarmé, T., E-mail: tvisart@ulb.ac.be

    2014-06-01

    The reconstruction of rhodium and platinum crystals of some tens of nanometres diameter was investigated during the ongoing hydrogenation of oxygen atoms resulting from the dissociation of O{sub 2} and NO{sub 2} species. Field ion and field emission electron microscopies (FIM and FEM) were used to characterise the apex of tip samples before, during and after the catalytic reactions. On rhodium samples, the exposure of less than 10 Langmuir of O{sub 2} is sufficient to induce significant morphological changes. At higher exposures, the presence of subsurface oxygen causes surface reconstructions illustrated with atomic resolution by FIM at 50 K. The same pattern is also visible at 505 K in the presence of H{sub 2} and O{sub 2} during water production. Upon the decrease of H{sub 2} pressure, surface oxidation shows a strong sensitivity to the local surface initiated along the 〈0 0 1〉 zone lines. On platinum, the kinetic instabilities of the NO{sub 2}–H{sub 2} reaction are followed by FEM at 390 K starting from a hemispherical tip sample. The instabilities are expressed as surface explosions occurring randomly in time, but synchronised over {0 1 1} facets. These instabilities expand along the 〈0 0 1〉 lines over the (0 0 1) pole and exhibit self-sustained kinetic oscillations. The analysis of the tips by FIM after the reaction shows dark regions over the {1 1 3} facets, suggesting the extension of those to the detriment of vicinal ones. A well-controlled field evaporation procedure reveals that these regions appear dark due to the presence of surface oxygen. Structural reconstructions are observed but do not lead to the drastic morphological changes suggested by the FIM and FEM patterns. Nanoparticle dynamics must be accounted in models describing the non-linear features of catalytic reactions and more generally included in the description of catalytic properties of nanosized particles.

  14. Computer simulation on spatial resolution of X-ray bright-field imaging by dynamical diffraction theory for a Laue-case crystal analyzer

    International Nuclear Information System (INIS)

    Recently, dark-field imaging (DFI) and bright-field imaging (BFI) have been proposed and applied to visualize X-ray refraction effects yielded in biomedical objects. In order to clarify the spatial resolution due to a crystal analyzer in Laue geometry, a program based on the Takagi-Taupin equation was modified to be used for carrying out simulations to evaluate the spatial resolution of images coming into a Laue angular analyzer (LAA). The calculation was done with a perfect plane wave for diffraction wave-fields, which corresponded to BFI, under the conditions of 35 keV and a diffraction index 440 for a 2100 μm thick LAA. As a result, the spatial resolution along the g-vector direction showed approximately 37.5 μm. 126 μm-thick LAA showed a spatial resolution better than 3.1 μm under the conditions of 13.7 keV and a diffraction index 220.

  15. Structural Basis for the Catalytic Activity of Human Serine/Threonine Protein Phosphatase-5

    Science.gov (United States)

    Swingle, M. R.; Honkanen, R.; Ciszak, E. M.

    2004-01-01

    Serinehhreonine protein phosphatase-5 (PP5) affects many signaling networks that regulate cell growth and cellular responses to stress. Here we report the crystal structure of the PP5 catalytic domain (PP5c) at a resolution of 1.6 A. From this structure we resolved the mechanism for PP5-mediated hydrolysis of phosphoprotein substrates, which requires the precise positioning of two metal ions within a con served Aspn-271-M(sub 1):M(sub 2)-W(sup 1)-His-427-His-304-Asp-274 catalytic motif. The structure of PPSc provides a structural basis for explaining the exceptional catalytic proficiency of protein phosphatases, which are among the most powerful known catalysts. Resolution of the entire C-terminus revealed a novel subdomain, and the structure of the PP5c should also aid development of type-specific inhibitors.

  16. Structural Basis for the Catalytic Activity of Human SER/THR Protein Phosphatase-5

    Science.gov (United States)

    Swingle, M. R.; Honkanen, R.; Ciszak, E.

    2004-01-01

    Serinekhreonine protein phosphatase-5 (PP5) affects many signaling networks that regulate cell growth. Here we report the 1.6 Angstrom resolution crystal structure of PP5 catalytic domain with metal and phosphate ions in the active site. The structure reveals a mechanism for PPS-mediated catalysis that requires the precise positioning of two metal ions within a conserved Asp(sup 271)-M(sub 1),-M(sub 2)-His(sup 427)-W(sup 2)-His(sup 304)-Asp(sup 274) catalytic motif, and provides a structural basis for the exceptional catalytic proficiency of protein phosphatases placing them among the most powerful catalysts. Resolution of the entire C-terminus revealed a novel subdomain, and the structure of PP5 should aid development of specific inhibitors.

  17. 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.

  18. 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.

  19. In-situ scanning transmission X-ray microscopy of catalytic materials under reaction conditions

    OpenAIRE

    Smit, E.; Creemer, J.F.; H.W. Zandbergen; Weckhuysen, B. M.; Groot, F.M.F. de

    2009-01-01

    In-situ Scanning X-ray Transmission Microscopy (STXM) allows the measurement of the soft X-ray absorption spectra with 10 to 30 nm spatial resolution under realistic reaction conditions. We show that STXM-XAS in combination with a micromachined nanoreactor can image a catalytic system under relevant reaction conditions, and provide detailed information on the morphology and composition of the catalyst material. The nanometer resolution combined with powerful chemical speciation by XAS and the...

  20. In-situ scanning transmission X-ray microscopy of catalytic materials under reaction conditions

    NARCIS (Netherlands)

    de Smit, E.; Creemer, J.F.; Zandbergen, H.W.; Weckhuysen, B.M.; de Groot, F.M.F.

    2009-01-01

    In-situ Scanning X-ray Transmission Microscopy (STXM) allows the measurement of the soft X-ray absorption spectra with 10 to 30 nm spatial resolution under realistic reaction conditions. We show that STXM-XAS in combination with a micromachined nanoreactor can image a catalytic system under relevant

  1. 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

    2015-12-01

    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

  2. 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.

  3. Contrasting intra- and extracellular distribution of catalytic ferrous iron in ovalbumin-induced peritonitis.

    Science.gov (United States)

    Ito, Fumiya; Nishiyama, Takahiro; Shi, Lei; Mori, Masahiko; Hirayama, Tasuku; Nagasawa, Hideko; Yasui, Hiroyuki; Toyokuni, Shinya

    2016-08-01

    Iron is an essential nutrient for every type of life on earth. However, excess iron is cytotoxic and can lead to an increased cancer risk in humans. Catalytic ferrous iron [Fe(II)] is an initiator of the Fenton reaction, which causes oxidative stress by generating hydroxyl radicals. Recently, it became possible to localize catalytic Fe(II) in situ with a turn-on fluorescent probe, RhoNox-1. Here, we screened each organ/cell of rats to globally evaluate the distribution of catalytic Fe(II) and found that eosinophils showed the highest abundance. In various cells, lysosomes were the major organelle, sharing ∼40-80% of RhoNox-1 fluorescence. We then used an ovalbumin-induced allergic peritonitis model to study the dynamics of catalytic Fe(II). Peritoneal lavage revealed that the total iron contents per cell were significantly decreased, whereas an increase in the number of inflammatory cells (macrophages, neutrophils, eosinophils and lymphocytes) resulted in an increased total iron content of the peritoneal inflammatory cells. Notably, macrophages, eosinophils and neutrophils exhibited significantly increased catalytic Fe(II) with increased DMT1 expression and decreased ferritin expression, though catalytic Fe(II) was significantly decreased in the peritoneal lavage fluid. In conclusion, catalytic Fe(II) in situ more directly reflects cellular activity and the accompanying pathology than total iron does. PMID:27262439

  4. 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

  5. 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.

  6. Catalytic Spectrophotometric Determination of Chromium

    OpenAIRE

    STOYANOVA, Angelina Miltcheva

    2005-01-01

    The catalytic effect of chromium(III) and chromium(VI) on the oxidation of sulfanilic acid by hydrogen peroxide was studied. The reaction was followed spectrophotometrically by measuring the absorbance of the reaction product at 360 nm. Under the optimum conditions 2 calibration graphs (for chromium(III) up to 100 ng mL-1, and for chromium(VI) up to 200 ng mL-1) were obtained, using the ``fixed time'' method with detection limits of 4.9 ng mL-1 and 3.8 ng mL-1, respectively...

  7. Catalytic Combustion of Ethyl Acetate

    OpenAIRE

    ÖZÇELİK, Tuğba GÜRMEN; ATALAY, Süheyda; ALPAY, Erden

    2007-01-01

    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...

  8. Shape tailored green synthesis and catalytic properties of gold nanocrystals

    Science.gov (United States)

    Rajan, Anish; MeenaKumari, M.; Philip, Daizy

    2014-01-01

    The use of environmentally benign procedures is highly desirable for the synthesis of nanoparticles. Here we report a simple, versatile, economic, ecofriendly and reproducible green method for the size-tunable synthesis of stable and crystalline gold nanoparticles of varied shape using aqueous extract of Garcinia Combogia fruit. The predominant anisotropic nature in the morphology of synthesized particles at lower quantities of extract gradually shifted to spherical particles with larger quantity of extract and increase of temperature. The onset of reduction, the time-evolution of the Surface Plasmon Resonance (SPR) and the catalytic activity are studied using UV-Visible spectroscopy. The Selected Area Diffraction (SAED) pattern, the lattice fringes in the High Resolution Transmission Electron Microscopic (HRTEM) image and the X-ray Diffraction (XRD) pattern clearly show the pure crystalline nature of the synthesized gold nanoparticles. The role of carboxyl group present in Garcinia Combogia fruit extract in the reduction of chloroaurate ions is established using Fourier Transform Infrared (FTIR) spectra. The size dependent catalytic activity of the green synthesized gold nanoparticles on the reduction of 4-Nitrophenol to 4-Aminophenol using sodium borohydride is studied and reported for the first time. The first order kinetics is fitted and rate constants are calculated. Catalytically active green synthesized gold nanoparticles with controllable size and shape presents an advanced step in future biomedical and chemical applications.

  9. Estimating the temperature of a catalytic converter

    Energy Technology Data Exchange (ETDEWEB)

    Ma, T.T.-H.

    1994-11-02

    A method is described for estimating the temperature in a catalytic converter used in the exhaust system of an internal combustion engine. Pressure sensors monitor the flow resistance across the catalytic converter to provide an indication of the temperature inside. This feedback system allows heating devices to be switched off and thus avoid overheating, while maintaining the catalytic converter's efficiency by assuring that it does not operate below its light off temperature. (UK)

  10. Estimating the temperature of a catalytic converter

    Energy Technology Data Exchange (ETDEWEB)

    Ma, T.T.-H.

    1994-11-02

    A method of estimating the temperature of a catalytic converter used in the exhaust system of an internal combustion engine is described. Heated exhaust gas oxygen (HEGO) sensors are placed upstream and downstream of the catalytic converter. The temperature of the catalytic converter shortly after start-up is measured by monitoring the resistance of the HEGO sensor's heating element. The downstream sensor is used for mixture control and to double check results of the upstream sensor. (UK)

  11. High-Resolution Dynamical Downscaling of ERA-Interim Using the WRF Regional Climate Model for the Area of Poland. Part 1: Model Configuration and Statistical Evaluation for the 1981-2010 Period

    Science.gov (United States)

    Kryza, Maciej; Wałaszek, Kinga; Ojrzyńska, Hanna; Szymanowski, Mariusz; Werner, Małgorzata; Dore, Anthony J.

    2016-03-01

    In this work, we present the results of high-resolution dynamical downscaling of air temperature, relative humidity, wind speed and direction, for the area of Poland, with the Weather Research and Forecasting (WRF) model. The model is configured using three nested domains, with spatial resolution of 45 km × 45 km, 15 km × 15 km and 5 km × 5 km. The ERA-Interim database is used for boundary conditions. The results are evaluated by comparison with station measurements for the period 1981-2010. The model is capable of reproducing the main climatological features of the study area. The results are in very close agreement with the measurements, especially for the air temperature. For all four meteorological variables, the model performance captures seasonal and daily cycles. For the air temperature and winter season, the model underestimates the measurements. For summer, the model shows higher values, compared with the measurements. The opposite is the case for relative humidity. There is a strong diurnal pattern in mean error, which changes seasonally. The agreement with the measurements is worse for the seashore and mountain areas, which suggests that the 5 km × 5 km grid might still have an insufficient spatial resolution. There is no statistically significant temporal trend in the model performance. The larger year-to-year changes in the model performance, e.g. for the years 1982 and 2010 for the air temperature should therefore be linked with the natural variability of meteorological conditions.

  12. Nanostructured Catalytic Reactors for Air Purification Project

    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...

  13. Nanostructured Catalytic Reactors for Air Purification Project

    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...

  14. Variability of hydrological extreme events in East Asia and their dynamical control: a comparison between observations 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.; Forryan, A.; Sinha, B.; New, A. L.; Graham, T.; Andrews, M. B.; Tu, C.-Y.; Lin, S.-J.

    2016-04-01

    This work investigates the variability of extreme weather events (drought spells, DS15, and daily heavy rainfall, PR99) over East Asia. It particularly focuses on the large scale atmospheric circulation associated with high levels of the occurrence of these extreme events. Two observational datasets (APHRODITE and PERSIANN) are compared with two high-resolution global climate models (HiRAM and HadGEM3-GC2) and an ensemble of other lower resolution climate models from CMIP5. We first evaluate the performance of the high resolution models. They both exhibit good skill in reproducing extreme events, especially when compared with CMIP5 results. Significant differences exist between the two observational datasets, highlighting the difficulty of having a clear estimate of extreme events. The link between the variability of the extremes and the large scale circulation is investigated, on monthly and interannual timescales, using composite and correlation analyses. Both extreme indices DS15 and PR99 are significantly linked to the low level wind intensity over East Asia, i.e. the monsoon circulation. It is also found that DS15 events are strongly linked to the surface temperature over the Siberian region and to the land-sea pressure contrast, while PR99 events are linked to the sea surface temperature anomalies over the West North Pacific. These results illustrate the importance of the monsoon circulation on extremes over East Asia. The dependencies on of the surface temperature over the continent and the sea surface temperature raise the question as to what extent they could affect the occurrence of extremes over tropical regions in future projections.

  15. 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

  16. 260 frames-per-second 648x488 resolution division-of-focal-plane polarimeter with structural dynamics and tracking applications.

    Science.gov (United States)

    York, Timothy; Marinov, Radoslav; Gruev, Viktor

    2016-04-18

    We have designed an image sensor that can capture the first three Stokes parameters at 648 by 488 spatial resolution at 260 frames per second. The sensor consists of a CCD image sensor monolithically integrated with pixel pitch-matched aluminum nanowire polarization filters. The sensor demonstrates a Malus law response over all pixels, and has a relatively uniform diattenuation over the visible spectrum. We demonstrate two potential applications for the sensor. The first uses circular polarization in transmission mode to observe high-speed stress failure in polycarbonate. The second uses polarization in reflected mode to track high speed automobile traffic. PMID:27137263

  17. 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).

  18. Catalytic converters in the fireplace

    International Nuclear Information System (INIS)

    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

  19. Catalytic reforming feed characterisation technique

    Energy Technology Data Exchange (ETDEWEB)

    Larraz Mora, R.; Arvelo Alvarez, R. [Univ. of La Laguna, Chemical Engineering Dept., La Laguna (Spain)

    2002-09-01

    The catalytic reforming of naphtha is one of the major refinery processes, designed to increase the octane number of naphtha or to produce aromatics. The naphtha used as catalytic reformer feedstock usually contains a mixture of paraffins, naphthenes, and aromatics in the carbon number range C{sub 6} to C{sub 10}. The detailed chemical composition of the feed is necessary to predict the aromatics and hydrogen production as well as the operation severity. The analysis of feed naphtha is usually reported in terms of its ASTM distillation curve and API or specific gravity. Since reforming reactions are described in terms of lumped chemical species (paraffins, naphthenes and aromatics), a feed characterisation technique should be useful in order to predict reforming operating conditions and detect feed quality changes. Unfortunately online analyzer applications as cromatography or recently introduced naphtha NMR [1] are scarce in most of refineries. This work proposes an algorithmic characterisation method focusing on its main steps description. The method could help on the subjects previously described, finally a calculation example is shown. (orig.)

  20. Crystal structure and catalytic mechanism of pyridoxal kinase from Pseudomonas aeruginosa.

    Science.gov (United States)

    Kim, Meong Il; Hong, Minsun

    2016-09-01

    Pyridoxal kinase is a ubiquitous enzyme essential for pyridoxal 5'-phosphate (PLP) homeostasis since PLP is required for the catalytic activity of a variety of PLP-dependent enzymes involved in amino acid, lipid, and sugar metabolism as well as neurotransmitter biosynthesis. Previously, two catalytic mechanisms were proposed with regard to Pdx kinases, in which either the aspartate or the cysteine residue is involved as a catalytic residue. Because the Pdx kinase of Pseudomonas aeruginosa (PaPdxK) contains both residues, the catalytic mechanism of PaPdxK remains elusive. To elucidate the substrate-recognition and catalytic mechanisms of PaPdxK, the crystal structure of PaPdxK was determined at a 2.0 Å resolution. The PaPdxK structure possesses a channel that can accommodate substrates and a metallic cofactor. Our structure-based biochemical and mutational analyses in combination with modeling studies suggest that PaPdxK catalysis is mediated by an acid-base mechanism through the catalytic acid Asp225 and a helical dipole moment. PMID:27425248

  1. 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

    OpenAIRE

    K. Leempoel; B. Satyaranayana; Bourgeois, C.; J. Zhang; Chen, M.; Wang, J.; Bogaert, J.; Dahdouh-Guebas, F.

    2013-01-01

    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 analysi...

  2. Acoustics of automotive catalytic converter assemblies

    Science.gov (United States)

    Dickey, Nolan S.; Selamet, Ahmet; Parks, Steve J.; Tallio, Kevin V.; Miazgowicz, Keith D.; Radavich, Paul M.

    2003-10-01

    In an automotive exhaust system, the purpose of the catalytic converter is to reduce pollutant emissions. However, catalytic converters also affect the engine and exhaust system breathing characteristics; they increase backpressure, affect exhaust system acoustic characteristics, and contribute to exhaust manifold tuning. Thus, radiated sound models should include catalytic converters since they can affect both the source characteristics and the exhaust system acoustic behavior. A typical catalytic converter assembly employs a ceramic substrate to carry the catalytically active noble metals. The substrate has numerous parallel tubes and is mounted in a housing with swelling mat or wire mesh around its periphery. Seals at the ends of the substrate can be used to help force flow through the substrate and/or protect the mat material. Typically, catalytic converter studies only consider sound propagation in the small capillary tubes of the substrate. Investigations of the acoustic characteristics of entire catalytic converter assemblies (housing, substrate, seals, and mat) do not appear to be available. This work experimentally investigates the acoustic behavior of catalytic converter assemblies and the contributions of the separate components to sound attenuation. Experimental findings are interpreted with respect to available techniques for modeling sound propagation in ceramic substrates.

  3. Understanding catalytic biomass conversion through data mining

    NARCIS (Netherlands)

    E.J. Ras; B. McKay; G. Rothenberg

    2010-01-01

    Catalytic conversion of biomass is a key challenge that we chemists face in the twenty-first century. Worldwide, research is conducted into obtaining bulk chemicals, polymers and fuels. Our project centres on glucose valorisation via furfural derivatives using catalytic hydrogenation. We present her

  4. 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.

  5. Silver nanocluster catalytic microreactors for water purification

    Science.gov (United States)

    Da Silva, B.; Habibi, M.; Ognier, S.; Schelcher, G.; Mostafavi-Amjad, J.; Khalesifard, H. R. M.; Tatoulian, M.; Bonn, D.

    2016-07-01

    A new method for the elaboration of a novel type of catalytic microsystem with a high specific area catalyst is developed. A silver nanocluster catalytic microreactor was elaborated by doping a soda-lime glass with a silver salt. By applying a high power laser beam to the glass, silver nanoclusters are obtained at one of the surfaces which were characterized by BET measurements and AFM. A microfluidic chip was obtained by sealing the silver coated glass with a NOA 81 microchannel. The catalytic activity of the silver nanoclusters was then tested for the efficiency of water purification by using catalytic ozonation to oxidize an organic pollutant. The silver nanoclusters were found to be very stable in the microreactor and efficiently oxidized the pollutant, in spite of the very short residence times in the microchannel. This opens the way to study catalytic reactions in microchannels without the need of introducing the catalyst as a powder or manufacturing complex packed bed microreactors.

  6. New Catalytic DNA Biosensors for Radionuclides and Metal ions

    International Nuclear Information System (INIS)

    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

  7. 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

    Numerous studies have shown that radar rainfall estimates need to be adjusted against rain gauge measurements in order to be useful for hydrological modelling. In the current study we investigate if adjustment can improve radar rainfall estimates to the point where they can be used for modelling......, 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....

  8. 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.)

  9. Catalytic hydrogenation of carbon monoxide

    International Nuclear Information System (INIS)

    Focus of this project is on developing new approaches for hydrogenation of carbon monoxide to produce organic oxygenates at mild conditions. The strategies to accomplish CO reduction are based on favorable thermodynamics manifested by rhodium macrocycles for producing a series of intermediates implicated in the catalytic hydrogenation of CO. Metalloformyl complexes from reactions of H2 and CO, and CO reductive coupling to form metallo α-diketone species provide alternate routes to organic oxygenates that utilize these species as intermediates. Thermodynamic and kinetic-mechanistic studies are used in guiding the design of new metallospecies to improve the thermodynamic and kinetic factors for individual steps in the overall process. Electronic and steric effects associated with the ligand arrays along with the influences of the reaction medium provide the chemical tools for tuning these factors. Non-macrocyclic ligand complexes that emulate the favorable thermodynamic features associated with rhodium macrocycles, but that also manifest improved reaction kinetics are promising candidates for future development

  10. Reducing catalytic converter pressure loss

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1996-06-01

    This article examines why approximately 30--40% of total exhaust-system pressure loss occurs in the catalytic converter and what can be done to reduce pressure loss. High exhaust-system backpressure is of concern in the design of power trains for passenger cars and trucks because it penalizes fuel economy and limits peak power. Pressure losses occur due to fluid shear and turning during turbulent flow in the converter headers and in entry separation and developing laminar-flow boundary layers within the substrate flow passages. Some of the loss mechanisms are coupled. For example, losses in the inlet header are influenced by the presence of the flow resistance of a downstream substrate. Conversely, the flow maldistribution and pressure loss of the substrate(s) depend on the design of the inlet header.

  11. Non-catalytic recuperative reformer

    Energy Technology Data Exchange (ETDEWEB)

    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.

  12. Catalytic, enantioselective, vinylogous aldol reactions.

    Science.gov (United States)

    Denmark, Scott E; Heemstra, John R; Beutner, Gregory L

    2005-07-25

    In 1935, R. C. Fuson formulated the principle of vinylogy to explain how the influence of a functional group may be felt at a distant point in the molecule when this position is connected by conjugated double-bond linkages to the group. In polar reactions, this concept allows the extension of the electrophilic or nucleophilic character of a functional group through the pi system of a carbon-carbon double bond. This vinylogous extension has been applied to the aldol reaction by employing "extended" dienol ethers derived from gamma-enolizable alpha,beta-unsaturated carbonyl compounds. Since 1994, several methods for the catalytic, enantioselective, vinylogous aldol reaction have appeared, with which varying degrees of regio- (site), enantio-, and diastereoselectivity can be attained. In this Review, the current scope and limitations of this transformation, as well as its application in natural product synthesis, are discussed. PMID:15940727

  13. 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.

  14. Catalytic converter with thermoelectric generator

    Energy Technology Data Exchange (ETDEWEB)

    Parise, R.J.

    1998-07-01

    The unique design of an electrically heated catalyst (EHC) and the inclusion of an ECO valve in the exhaust of an internal combustion engine will meet the strict new emission requirements, especially at vehicle cold start, adopted by several states in this country as well as in Europe and Japan. The catalytic converter (CC) has been a most useful tool in pollution abatement for the automobile. But the emission requirements are becoming more stringent and, along with other improvements, the CC must be improved to meet these new standards. Coupled with the ECO valve, the EHC can meet these new emission limits. In an internal combustion engine vehicle (ICEV), approximately 80% of the energy consumed leaves the vehicle as waste heat: out the tail pipe, through the radiator, or convected/radiated off the engine. Included with the waste heat out the tail pipe are the products of combustion which must meet strict emission requirements. The design of a new CC is presented here. This is an automobile CC that has the capability of producing electrical power and reducing the quantity of emissions at vehicle cold start, the Thermoelectric Catalytic Power Generator. The CC utilizes the energy of the exothermic reactions that take place in the catalysis substrate to produce electrical energy with a thermoelectric generator. On vehicle cold start, the thermoelectric generator is used as a heat pump to heat the catalyst substrate to reduce the time to catalyst light-off. Thus an electrically heated catalyst (EHC) will be used to augment the abatement of tail pipe emissions. Included with the EHC in the exhaust stream of the automobile is the ECO valve. This valve restricts the flow of pollutants out the tail pipe of the vehicle for a specified amount of time until the EHC comes up to operating temperature. Then the ECO valve opens and allows the full exhaust, now treated by the EHC, to leave the vehicle.

  15. 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.

  16. Optimization of the catalytic converter internal flow by using 3D-CFD; Sanjigen nagare kaiseki ni yoru shokubai converter nai nagare no saitekika

    Energy Technology Data Exchange (ETDEWEB)

    Toi, M.; Sugiura, S. [Toyota Motor Corp., Tokyo (Japan)

    1997-10-01

    By using computational fluid dynamics and statistical quality control method, we investigated the contribution of front and rear catalytic converter cone shape for the pressure loss and the partial flow, also led the optimal terms and the predictional formulations efficiently. According to this, we can investigate the optimal position of the catalytic converter from the planning. 8 figs., 6 tabs.

  17. 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.

  18. Dynamics of Supported Metal Nanoparticles Observed in a CS Corrected Environmental Transmission Electron Microscope

    DEFF Research Database (Denmark)

    Hansen, Thomas Willum; Dunin-Borkowski, Rafal E.; Wagner, Jakob Birkedal

    resulting in the formation of larger particles and a loss of catalytic performance. Several models of sintering in different systems have been put forward [1,2]. However, most investigations have been post mortem studies, revealing only the final state of the catalyst. Transmission electron microscopy (TEM...... behavior of the nanoparticles were recorded. Under these conditions, mobility of the particles was clearly visible, while maintaining lattice resolution of both the BN support and the Au particles. Some particles remained immobile during observation while others behaved dynamically on the support. Some...

  19. 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

    Energy Technology Data Exchange (ETDEWEB)

    Henn, T.; Kiessling, T., E-mail: tobias.kiessling@physik.uni-wuerzburg.de; Ossau, W.; Molenkamp, L. W. [Physikalisches Institut (EP3), Universität Würzburg, 97074 Würzburg (Germany); Biermann, K.; Santos, P. V. [Paul-Drude-Institut für Festkörperelektronik, 10117 Berlin (Germany)

    2013-12-15

    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.

  20. Ultrafast supercontinuum fiber-laser based pump-probe scanning MOKE microscope for the investigation of electron spin dynamics in semiconductors at cryogenic temperatures with picosecond time and micrometer spatial resolution

    CERN Document Server

    Henn, T; Ossau, W; Molenkamp, L W; Biermann, K; Santos, P V

    2013-01-01

    We describe a two-color pump-probe scanning magneto-optical Kerr effect (MOKE) 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 t...

  1. Revolutionary systems for catalytic combustion and diesel catalytic particulate traps.

    Energy Technology Data Exchange (ETDEWEB)

    Stuecker, John Nicholas; Witze, Peter O.; Ferrizz, Robert Matthew; Cesarano, Joseph, III; Miller, James Edward

    2004-12-01

    This report is a summary of an LDRD project completed for the development of materials and structures conducive to advancing the state of the art for catalyst supports and diesel particulate traps. An ancillary development for bio-medical bone scaffolding was also realized. Traditionally, a low-pressure drop catalyst support, such as a ceramic honeycomb monolith, is used for catalytic reactions that require high flow rates of gases at high-temperatures. A drawback to the traditional honeycomb monoliths under these operating conditions is poor mass transfer to the catalyst surface in the straight-through channels. ''Robocasting'' is a unique process developed at Sandia National Laboratories that can be used to manufacture ceramic monoliths with alternative 3-dimensional geometries, providing tortuous pathways to increase mass transfer while maintaining low-pressure drops. These alternative 3-dimensional geometries may also provide a foundation for the development of self-regenerating supports capable of trapping and combusting soot particles from a diesel engine exhaust stream. This report describes the structures developed and characterizes the improved catalytic performance that can result. The results show that, relative to honeycomb monolith supports, considerable improvement in mass transfer efficiency is observed for robocast samples synthesized using an FCC-like geometry of alternating rods. Also, there is clearly a trade-off between enhanced mass transfer and increased pressure drop, which can be optimized depending on the particular demands of a given application. Practical applications include the combustion of natural gas for power generation, production of syngas, and hydrogen reforming reactions. The robocast lattice structures also show practicality for diesel particulate trapping. Preliminary results for trapping efficiency are reported as well as the development of electrically resistive lattices that can regenerate the structure

  2. High spectral resolution imaging of the dynamical atmosphere of the red supergiant Antares in the CO first overtone lines with VLTI/AMBER

    CERN Document Server

    Ohnaka, Keiichi; Schertl, Dieter; Weigelt, Gerd; Baffa, Carlo; Chelli, Alain; Petrov, Romain; Robbe-Dubois, Sylvie

    2013-01-01

    We present high spectral resolution aperture-synthesis imaging of the red supergiant Antares (alpha Sco) in individual CO first overtone lines with VLTI/AMBER. The reconstructed images reveal that the star appears differently in the blue wing, line center, and red wing and shows an asymmetrically extended component. The appearance of the star within the CO lines changes drastically within one year, implying a significant change in the velocity field in the atmosphere. Our modeling suggests an outer atmosphere (MOLsphere) extending to 1.2--1.4 stellar radii with CO column densities of (0.5--1)x10^{20} cm^{-2} and a temperature of ~2000 K. While the velocity field in 2009 is characterized by strong upwelling motions at 20--30 km/s, it changed to strong downdrafts in 2010. On the other hand, 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 paramet...

  3. PKS 1502+106: A high-redshift Fermi blazar at extreme angular resolution. Structural dynamics with VLBI imaging up to 86 GHz

    CERN Document Server

    Karamanavis, V; Krichbaum, T P; Angelakis, E; Hodgson, J; Nestoras, I; Myserlis, I; Zensus, J A; Sievers, A; Ciprini, S

    2016-01-01

    Context. Blazars are among the most energetic objects in the Universe. In 2008 August, Fermi/LAT detected the blazar PKS 1502+106 showing a rapid and strong gamma-ray outburst followed by high and variable flux over the next months. This activity at high energies triggered an intensive multi-wavelength campaign covering also the radio, optical, UV, and X-ray bands indicating that the flare was accompanied by a simultaneous outburst at optical/UV/X-rays and a delayed outburst at radio bands. Aims: In the current work we explore the phenomenology and physical conditions within the ultra-relativistic jet of the gamma-ray blazar PKS 1502+106. Additionally, we address the question of the spatial localization of the MeV/GeV-emitting region of the source. Methods: We utilize ultra-high angular resolution mm-VLBI observations at 43 and 86 GHz complemented by VLBI observations at 15 GHz. We also employ single-dish radio data from the F-GAMMA program at frequencies matching the VLBI monitoring. Results: PKS 1502+106 sh...

  4. 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.

  5. 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.

  6. Development of a model-based controller for a three-way catalytic converter

    NARCIS (Netherlands)

    Bie, T. de; Balenovic, M.; Backx, T.

    2002-01-01

    The performance of a three-way catalytic converter under transient operation can be improved by controlling the level of oxygen stored on ceria at some optimal level. A model-based controller with the model estimating the level of ceria coverage by oxygen, can achieve this goal. A simple, dynamic mo

  7. Structure-based identification of catalytic residues.

    Science.gov (United States)

    Yahalom, Ran; Reshef, Dan; Wiener, Ayana; Frankel, Sagiv; Kalisman, Nir; Lerner, Boaz; Keasar, Chen

    2011-06-01

    The identification of catalytic residues is an essential step in functional characterization of enzymes. We present a purely structural approach to this problem, which is motivated by the difficulty of evolution-based methods to annotate structural genomics targets that have few or no homologs in the databases. Our approach combines a state-of-the-art support vector machine (SVM) classifier with novel structural features that augment structural clues by spatial averaging and Z scoring. Special attention is paid to the class imbalance problem that stems from the overwhelming number of non-catalytic residues in enzymes compared to catalytic residues. This problem is tackled by: (1) optimizing the classifier to maximize a performance criterion that considers both Type I and Type II errors in the classification of catalytic and non-catalytic residues; (2) under-sampling non-catalytic residues before SVM training; and (3) during SVM training, penalizing errors in learning catalytic residues more than errors in learning non-catalytic residues. Tested on four enzyme datasets, one specifically designed by us to mimic the structural genomics scenario and three previously evaluated datasets, our structure-based classifier is never inferior to similar structure-based classifiers and comparable to classifiers that use both structural and evolutionary features. In addition to the evaluation of the performance of catalytic residue identification, we also present detailed case studies on three proteins. This analysis suggests that many false positive predictions may correspond to binding sites and other functional residues. A web server that implements the method, our own-designed database, and the source code of the programs are publicly available at http://www.cs.bgu.ac.il/∼meshi/functionPrediction. PMID:21491495

  8. Development of Catalytic Cooking Plates

    Energy Technology Data Exchange (ETDEWEB)

    Hjelm, Anna-Karin; Silversand, Fredrik [CATATOR AB, Lund (Sweden); Tena, Emmanuel; Berger, Marc [Gaz de France (France)

    2004-04-01

    Gas catalytic combustion for gas stoves or cooking plates (closed catalytic burner system with ceramic plates) is a very promising technique in terms of ease of cleaning, power modulation and emissions. Previous investigations show that wire mesh catalysts, prepared and supplied by Catator AB (CAT), seem to be very well suited for such applications. Beside significantly reducing the NOx-emissions, these catalysts offer important advantages such as good design flexibility, low pressure drop and high heat transfer capacity, where the latter leads to a quick thermal response. Prior to this project, Gaz de France (GdF) made a series of measurements with CAT's wire mesh catalysts in their gas cooking plates and compared the measured performance with similar results obtained with theirs cordierite monolith catalysts. Compared to the monolith catalyst, the wire mesh catalyst was found to enable very promising results with respect to both emission levels (<10 mg NO{sub x} /kWh, <5 mg CO/kWh) and life-time (>8000 h vs. 700 h at 200 kW/m{sup 2}). It was however established that the radiation and hence, the thermal efficiency of the cooking plate, was significantly less than is usually measured in combination with the monolith (15 % vs. 32 %). It was believed that the latter could be improved by developing new burner designs based on CAT's wire mesh concept. As a consequence, a collaboration project between GdF, CAT and the Swedish Gas Technology AB was created. This study reports on the design, the construction and the evaluation of new catalytic burners, based on CAT's wire mesh catalysts, used for the combustion of natural gas in gas cooking stoves. The evaluation of the burners was performed with respect to key factors such as thermal efficiency, emission quality and pressure drop, etc, by the use of theoretical simulations and experimental tests. Impacts of parameters such as the the wire mesh number, the wire mesh structure (planar or folded), the

  9. Catalytic reaction in confined flow channel

    Energy Technology Data Exchange (ETDEWEB)

    Van Hassel, Bart A.

    2016-03-29

    A chemical reactor comprises a flow channel, a source, and a destination. The flow channel is configured to house at least one catalytic reaction converting at least a portion of a first nanofluid entering the channel into a second nanofluid exiting the channel. The flow channel includes at least one turbulating flow channel element disposed axially along at least a portion of the flow channel. A plurality of catalytic nanoparticles is dispersed in the first nanofluid and configured to catalytically react the at least one first chemical reactant into the at least one second chemical reaction product in the flow channel.

  10. 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)

  11. A high resolution helium atom scattering and far infrared study of the dynamics and the lateral potential energy surface of CO molecules chemisorbed on Cu(001)

    International Nuclear Information System (INIS)

    Inelastic helium scattering (HAS) and infrared reflection adsorption spectroscopy (IRAS) have been used to measure the isotope shifts of the frequencies of both the parallel and perpendicular frustrated translation modes, as well as the frustrated rotation mode of CO molecules at on top sites on Cu(001). The measured isotope shifts for four different isotopomers indicates a significant rotational contribution to the parallel frustrated translation (T-mode), where the vibrational amplitude of the oxygen atom is significantly larger than for the carbon atom. Conversely, for the frustrated rotation the vibrational amplitude of the carbon atom was observed to be larger than for the oxygen atom. At surface temperatures above Ts=100 K a careful analysis of the peak shape of the HAS quasielastic peak shows a small broadening, which is attributed to a rapid diffusion of the CO molecules. The measured dynamic diffusion barrier of 31±10 meV is compatible with the shape of the potential at the on-top site and makes it possible to extend the potential energy surface to the region between the on-top sites. copyright 1998 American Institute of Physics

  12. Dynamic gauge adjustment of high-resolution X-band radar data for convective rain storms: Model-based evaluation against measured combined sewer overflow

    Science.gov (United States)

    Borup, Morten; Grum, Morten; Linde, Jens Jørgen; Mikkelsen, Peter Steen

    2016-08-01

    Numerous studies have shown that radar rainfall estimates need to be adjusted against rain gauge measurements in order to be useful for hydrological modelling. In the current study we investigate if adjustment can improve radar rainfall estimates to the point where they can be used for modelling 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 estimates through a hydraulic urban drainage model. The model is built entirely from physical data, without any calibration, to avoid bias towards any specific type of rainfall estimate. The performance is assessed by comparing measured and modelled water levels at a weir downstream of a highly impermeable, 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.

  13. Structure and dynamics of alpha-tocopherol in model membranes and in solution: a broad-line and high-resolution NMR study

    International Nuclear Information System (INIS)

    Nuclear magnetic resonance has been applied to study the conformational dynamics of alpha-tocopherol (vitamin E) in solution and in model membranes. In nonviscous solution, 1H nuclear magnetic resonance (NMR) showed that alpha-tocopherol is in rapid equilibrium between two or more puckered conformers of its heterocyclic ring. The most likely conformers to be so involved are the two half-chair forms. Deuterium NMR spectra of specifically deuteriated alpha-tocopherol in multilamellar dispersions of egg phosphatidylcholine, measured in the liquid-crystalline state, were characteristic of axially symmetric motional averaging. The orientation of the rotational axis within the molecular framework was determined. Studies on oriented multilamellar membranes revealed that this axis is perpendicular to the surface of the membrane. The profile of quadrupolar splittings along the hydrophobic tail does not have a plateau, in contrast to that of the fatty acyl chains of the membrane lipids. Longitudinal relaxation times (T1) were short. The presence of a minimum in their temperature dependence shows that molecular motion with an effective correlation time tau eff approximately equal to 3 X 10(-9)s is responsible for relaxation. However, the temperatures and absolute values of the minima depend on the position of the deuterium in the molecule, demonstrating that tau eff represents a complex blend of motions

  14. Structure and dynamics of alpha-tocopherol in model membranes and in solution: a broad-line and high-resolution NMR study

    Energy Technology Data Exchange (ETDEWEB)

    Ekiel, I.H.; Hughes, L.; Burton, G.W.; Jovall, P.A.; Ingold, K.U.; Smith, I.C.

    1988-03-08

    Nuclear magnetic resonance has been applied to study the conformational dynamics of alpha-tocopherol (vitamin E) in solution and in model membranes. In nonviscous solution, /sup 1/H nuclear magnetic resonance (NMR) showed that alpha-tocopherol is in rapid equilibrium between two or more puckered conformers of its heterocyclic ring. The most likely conformers to be so involved are the two half-chair forms. Deuterium NMR spectra of specifically deuteriated alpha-tocopherol in multilamellar dispersions of egg phosphatidylcholine, measured in the liquid-crystalline state, were characteristic of axially symmetric motional averaging. The orientation of the rotational axis within the molecular framework was determined. Studies on oriented multilamellar membranes revealed that this axis is perpendicular to the surface of the membrane. The profile of quadrupolar splittings along the hydrophobic tail does not have a plateau, in contrast to that of the fatty acyl chains of the membrane lipids. Longitudinal relaxation times (T1) were short. The presence of a minimum in their temperature dependence shows that molecular motion with an effective correlation time tau eff approximately equal to 3 X 10(-9)s is responsible for relaxation. However, the temperatures and absolute values of the minima depend on the position of the deuterium in the molecule, demonstrating that tau eff represents a complex blend of motions.

  15. Dynamic High-Resolution H-1 and P-31 NMR Spectroscopy and H-1 T-2 Measurements in Postmortem Rabbit Muscles Using Slow Magic Angle Spinning

    Energy Technology Data Exchange (ETDEWEB)

    Bertram, Hanne Christine; Hu, Jian Zhi; Rommereim, Donald N.; Wind, Robert A.; Andersen, Henrik J.

    2004-05-05

    Postmortem changes in rabbit muscle tissue with different glycogen status (normal vs low) were followed continuously from 13 min postmortem until 8 h postmortem and again 20 h postmortem using simultaneous magic angle spinning 1H and 31P NMR spectroscopy together with measurement of the transverse relaxation time, T2, of the muscle water. The 1H metabolite spectra were measured using the phase-altered spinning sidebands (PASS) technique at a spinning rate of 40 Hz. pH values calculated from the 31P NMR spectra using the chemical shifts of the C-6 line of histidine in the 1H spectra and the chemical shifts of inorganic phosphate in the 31P spectra confirmed the different muscle glycogen status in the tissues. High-resolution 1H spectra obtained from the PASS technique revealed the presence of a new resonance line at 6.8 ppm during the postmortem period, which were absent in muscles with low muscle glycogen content. This new resonance line may originate from the aminoprotons in creatine, and its appearance may be a result of a pH effect on the exchange rate between the amino and the water protons and thereby the NMR visibility. Alternatively, the new resonance line may originate from the aromatic protons in tyrosine, and its appearance may be a result of a pH-induced protein unfolding exposing hydrophobic amino acid residues to the aqueous environment. Further studies are needed to evaluate these hypotheses. Finally, distributed analysis of the water T2 relaxation data revealed three relaxation populations and an increase in the population believed to reflect extramyofibrillar water through the postmortem period. This increase was significantly reduced (p < 0.0001) in samples from animals with low muscle glycogen content, indicating that the pH is controlling the extent of postmortem expulsion of water from myofibrillar structures. The significance of the postmortem increase in the amount extramyofibrillar water on the water-holding capacity was verified by

  16. Halogen Chemistry on Catalytic Surfaces.

    Science.gov (United States)

    Moser, Maximilian; Pérez-Ramírez, Javier

    2016-01-01

    Halogens are key building blocks for the manufacture of high-value products such as chemicals, plastics, and pharmaceuticals. The catalytic oxidation of HCl and HBr is an attractive route to recover chlorine and bromine in order to ensure the sustainability of the production processes. Very few materials withstand the high corrosiveness and the strong exothermicity of the reactions and among them RuO2 and CeO2-based catalysts have been successfully applied in HCl oxidation. The search for efficient systems for HBr oxidation was initiated by extrapolating the results of HCl oxidation based on the chemical similarity of these reactions. Interestingly, despite its inactivity in HCl oxidation, TiO2 was found to be an outstanding HBr oxidation catalyst, which highlighted that the latter reaction is more complex than previously assumed. Herein, we discuss the results of recent comparative studies of HCl and HBr oxidation on both rutile-type (RuO2, IrO2, and TiO2) and ceria-based catalysts using a combination of advanced experimental and theoretical methods to provide deeper molecular-level understanding of the reactions. This knowledge aids the design of the next-generation catalysts for halogen recycling. PMID:27131113

  17. Vacuum-insulated catalytic converter

    Energy Technology Data Exchange (ETDEWEB)

    Benson, David K. (Golden, CO)

    2001-01-01

    A catalytic converter has an inner canister that contains catalyst-coated substrates and an outer canister that encloses an annular, variable vacuum insulation chamber surrounding the inner canister. An annular tank containing phase-change material for heat storage and release is positioned in the variable vacuum insulation chamber a distance spaced part from the inner canister. A reversible hydrogen getter in the variable vacuum insulation chamber, preferably on a surface of the heat storage tank, releases hydrogen into the variable vacuum insulation chamber to conduct heat when the phase-change material is hot and absorbs the hydrogen to limit heat transfer to radiation when the phase-change material is cool. A porous zeolite trap in the inner canister absorbs and retains hydrocarbons from the exhaust gases when the catalyst-coated substrates and zeolite trap are cold and releases the hydrocarbons for reaction on the catalyst-coated substrate when the zeolite trap and catalyst-coated substrate get hot.

  18. Future changes in tropical cyclone genesis in fully dynamic ocean- and mixed layer ocean-coupled climate models: a low-resolution model study

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Joo-Hong; Brown, Simon J.; McDonald, Ruth E. [Met Office Hadley Centre, Exeter (United Kingdom)

    2011-08-15

    The global and regional projected changes in tropical cyclone (TC) genesis due to increased CO{sub 2} concentrations has been investigated through a large-scale TC genesis parameter (convective seasonal genesis parameter, ConvGP) in two perturbed physics ensembles. The ensembles are based on the third generation Hadley Centre atmosphere-ocean general circulation model with the first ensemble using a coupled fully dynamic ocean (HadCM3) and the second coupled to a simplified mixed layer thermodynamic ocean (HadSM3) both consisting of 17 members. In each ensemble, parameters are identically perturbed to provide a wide range of climate sensitivity whilst retaining a credible present-day climate simulation. It is found, by comparing the ConvGP climatology from reanalysis data with the best track genesis, that it is possible to reproduce the observed genesis distribution. Future changes in the spatial ConvGP distribution are explored with respect to each tropical ocean basin. Whilst there is a similarity in the gross pattern of the ensemble-mean projected ConvGP change between HadCM3 and HadSM3, there is a non-trivial difference in the tropical Pacific Ocean, arising from different patterns of tropical Pacific sea surface temperature change. This indicates that ocean representation can be important for regional scale projections. The quantitative contribution of individual constituent parameters (i.e. vorticity parameter, shear parameter and convective potential) to the projected ConvGP change is estimated. It is found that all three large-scale parameters generally contribute constructively, but with different magnitude, in the regions where a large doubled CO{sub 2} response is found. (orig.)

  19. Solution structure of the parvulin-type PPIase domain of Staphylococcus aureus PrsA – Implications for the catalytic mechanism of parvulins

    Directory of Open Access Journals (Sweden)

    Koskela Harri

    2009-03-01

    Full Text Available Abstract Background Staphylococcus aureus is a Gram-positive pathogenic bacterium causing many kinds of infections from mild respiratory tract infections to life-threatening states as sepsis. Recent emergence of S. aureus strains resistant to numerous antibiotics has created a need for new antimicrobial agents and novel drug targets. S. aureus PrsA is a membrane associated extra-cytoplasmic lipoprotein which contains a parvulin-type peptidyl-prolyl cis-trans isomerase domain. PrsA is known to act as an essential folding factor for secreted proteins in Gram-positive bacteria and thus it is a potential target for antimicrobial drugs against S. aureus. Results We have solved a high-resolution solution structure of the parvulin-type peptidyl-prolyl cis-trans isomerase domain of S. aureus PrsA (PrsA-PPIase. The results of substrate peptide titrations pinpoint the active site and demonstrate the substrate preference of the enzyme. With detailed NMR spectroscopic investigation of the orientation and tautomeric state of the active site histidines we are able to give further insight into the structure of the catalytic site. NMR relaxation analysis gives information on the dynamic behaviour of PrsA-PPIase. Conclusion Detailed structural description of the S. aureus PrsA-PPIase lays the foundation for structure-based design of enzyme inhibitors. The structure resembles hPin1-type parvulins both structurally and regarding substrate preference. Even though a wealth of structural data is available on parvulins, the catalytic mechanism has yet to be resolved. The structure of S. aureus PrsA-PPIase and our findings on the role of the conserved active site histidines help in designing further experiments to solve the detailed catalytic mechanism.

  20. Catalytic removal of carbon monoxide over carbon supported palladium catalyst

    International Nuclear Information System (INIS)

    Highlights: ► Carbon supported palladium (Pd/C) catalyst was prepared. ► Catalytic removal of CO over Pd/C catalyst was studied under dynamic conditions. ► Effects of Pd %, CO conc., humidity, GHSV and reaction environment were studied. - Abstract: Carbon supported palladium (Pd/C) catalyst was prepared by impregnation of palladium chloride using incipient wetness technique, which was followed by liquid phase reduction with formaldehyde. Thereafter, Pd/C catalyst was characterized using X-ray diffractometery, scanning electron microscopy, atomic absorption spectroscopy, thermo gravimetry, differential scanning calorimetry and surface characterization techniques. Catalytic removal of carbon monoxide (CO) over Pd/C catalyst was studied under dynamic conditions. Pd/C catalyst was found to be continuously converting CO to CO2 through the catalyzed reaction, i.e., CO + 1/2O2 → CO2. Pd/C catalyst provided excellent protection against CO. Effects of palladium wt%, CO concentration, humidity, space velocity and reaction environment were also studied on the breakthrough behavior of CO.

  1. 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.

  2. Catalytic models developed through social work

    DEFF Research Database (Denmark)

    Jensen, Mogens

    2015-01-01

    The article develops the concept of catalytic processes in relation to social work with adolescents in an attempt to both reach a more nuanced understanding of social work and at the same time to develop the concept of catalytic processes in psychology. The social work is pedagogical treatment 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...... work with new possibilities of development of the work, but also suggestions for development of the concept of catalytic processes....

  3. Catalytic converters as a source of platinum

    Directory of Open Access Journals (Sweden)

    A. Fornalczyk

    2011-10-01

    Full Text Available The increase of Platinum Group Metals demand in automotive industry is connected with growing amount of cars equipped with the catalytic converters. The paper presents the review of available technologies during recycling process. The possibility of removing platinum from the used catalytic converters applying pyrometallurgical and hyrdometallurgical methods were also investigated. Metals such as Cu, Pb, Ca, Mg, Cd were used in the pyrometallurgical research (catalytic converter was melted with Cu, Pb and Ca or Mg and Cd vapours were blown through the whole carrier. In hydrometallurgical research catalytic converters was dissolved in aqua regia. Analysis of Pt contents in the carrier before and after the process was performed by means of atomic absorption spectroscopy. Obtained result were discussed.

  4. Kinetic catalytic studies of scorpion's hemocyanin

    International Nuclear Information System (INIS)

    Hemocyanins are copper proteins which function as oxygen carriers in the haemolymph of Molluscs and Arthropods. They possess enzymatic properties: peroxidatic and catalatic activities, although they have neither iron nor porphyrin ring at the active site. The kinetics of the catalytic reaction is described. The reaction of superoxide anion with hemocyanin has been studied using pulse radiolysis at pH 9. The catalytic rate constant is 3.5 X 107 mol-1.l.s-1

  5. MOBILE COMPLEX FOR CATALYTIC THERMAL WASTE TREATMENT

    OpenAIRE

    Vedi V.E.; Rovenskii A.I.

    2012-01-01

    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.

  6. 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.

  7. Temperature Modulation of a Catalytic Gas Sensor

    OpenAIRE

    Eike Brauns; Eva Morsbach; Sebastian Kunz; Marcus Baeumer; Walter Lang

    2014-01-01

    The use of catalytic gas sensors usually offers low selectivity, only based on their different sensitivities for various gases due to their different heats of reaction. Furthermore, the identification of the gas present is not possible, which leads to possible misinterpretation of the sensor signals. The use of micro-machined catalytic gas sensors offers great advantages regarding the response time, which allows advanced analysis of the sensor response. By using temperature modulation, additi...

  8. Catalytic ammonia oxidation to nitrogen (I) oxide

    OpenAIRE

    MASALITINA NATALIYA YUREVNA; SAVENKOV ANATOLIY SERGEEVICH

    2015-01-01

    The process of synthesis of nitrous oxide by low-temperature catalytical oxidation of NH has been investigated for organic synthesis. The investigation has been carried out by the stage separation approach with NH oxidation occurring in several reaction zones, which characterized by different catalytic conditions. The selectivity for N₂O was 92–92,5 % at the ammonia conversion of 98–99.5 % in the optimal temperature range.

  9. Preparation and Catalytic Oxidation Activity on 2-mercaptoethanol of a Novel Catalytic Cellulose Fibres

    Institute of Scientific and Technical Information of China (English)

    YAO Yu-yuan; LI Ying-jie; CHEN Wen-xing; Lü Wang-yang; Lü Su-fang; XU Min-hong; LIU Fan

    2007-01-01

    Cobalt tetra(N-carbonylacylic) aminophthalocyanine was supported on cellulose fibres by graft reaction to obtain a novel polymer catalyst, catalytic cellulose fibres (CCF),and the optimal supporting conditions were pH = 6, 80℃,t = 120 min. The catalytic oxidation activity of CCF towards oxidation of 2-mereaptoethanol (MEA) in aqueous solution was investigated. The experimental results demonstrated that CCF had good catalytic oxidation activity on MEA at room temperature, causing no secondary pollution and remaining efficient for the repetitive tests with no obvious decrease of catalytic activity.

  10. A theoretical study on the catalytic effect of nanoparticle confined in carbon nanotube

    Science.gov (United States)

    Qin, Wu; Li, Xin

    2011-01-01

    We investigated the catalytic effect of CuO nanoparticles confined in carbon nanotubes using molecular dynamics simulations and density functional theory calculations. Ozone decomposition and hydroxyl radical generation were used as the probe reactions to investigate the catalytic behavior of catalyst. The effects of the confined environment of carbon nanotubes induced more reactants into the channel. Interface interactions between reactants and CuO nanoparticles in the channel and charge transfer accelerated the decomposition of ozone into oxygen molecule and atomic oxygen species. The atomic oxygen species then interacted to water molecule to generate hydroxyl radicals, which were truly identified by electron paramagnetic resonance (EPR) technique.

  11. Low efficiency deasphalting and catalytic cracking

    International Nuclear Information System (INIS)

    This patent describes a process for converting an asphaltene and metals containing heavy hydrocarbon feed to lighter, more valuable products the metals comprising Ni and V. It comprises: demetallizing the feed by deasphalting the feed in a solvent deasphalting means operating at solvent deasphalting conditions including a solvent: feed volume ratio of about 1:1 to 4:1, using a solvent selected from the group of C4 to 400 degrees F. hydrocarbons and mixtures thereof; recovering from the solvent rich fraction a demetallized oil intermediate product, having a boiling range and containing at least 10 wt.% of the asphaltenes, and 5 to 30% of the Ni and V, and at least 10 wt.% of the solvent present in the solvent rich phase produced in the deasphalting means; catalytically cracking the demetallized oil intermediate product in a catalytic cracking means operating at catalytic cracking conditions to produce a catalytically cracked product vapor fraction having a lower boiling range than the boiling range of the demetallized oil intermediate product; and fractionating the catalytically cracked product in a fractionation means to produce catalytically cracked product fractions

  12. Crystallization and preliminary X-ray crystallographic analysis of the catalytic domain of human dihydrouridine synthase

    International Nuclear Information System (INIS)

    The catalytic domain of human Dus2-like enzyme was purified and crystallized, and data were collected to 1.9 Å resolution. Dihydrouridine synthases catalyse the reduction of uridine to dihydrouridine in the D-loop and variable loop of tRNA. The human dihydrouridine synthase HsDus2L has been implicated in the development of pulmonary carcinogenesis. Here, the purification, crystallization and preliminary X-ray characterization of the HsDus2L catalytic domain are reported. The crystals belonged to space group P21 and contained a single molecule of HsDus2L in the asymmetric unit. A complete data set was collected to 1.9 Å resolution using synchrotron radiation

  13. Requirements on high resolution detectors

    Energy Technology Data Exchange (ETDEWEB)

    Koch, A. [European Synchrotron Radiation Facility, Grenoble (France)

    1997-02-01

    For a number of microtomography applications X-ray detectors with a spatial resolution of 1 {mu}m are required. This high spatial resolution will influence and degrade other parameters of secondary importance like detective quantum efficiency (DQE), dynamic range, linearity and frame rate. This note summarizes the most important arguments, for and against those detector systems which could be considered. This article discusses the mutual dependencies between the various figures which characterize a detector, and tries to give some ideas on how to proceed in order to improve present technology.

  14. Catalytic and surface oxidation processes on transition metal surfaces

    OpenAIRE

    Jaatinen, Sampsa

    2007-01-01

    Transition metals are technologically important catalytic materials. The transition metal catalysts are used for example in petroleum and fertilizer industry. In the car industry the catalytic materials are used in the catalytic converters. Because of the industrial importance the catalytic metals have been widely studied throughout the past decades. Nonetheless, the oxidation mechanisms of small molecules and the effect of alloying to catalytic properties of metals are not fully understood. ...

  15. On the Structural Context and Identification of Enzyme Catalytic Residues

    OpenAIRE

    Yu-Tung Chien; Shao-Wei Huang

    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...

  16. In-situ observation of pattern formation during the catalytic CO-oxidation on Pt{110} using Low Energy Electron Microscopy

    International Nuclear Information System (INIS)

    This study describes the spatio-temporal pattern formation in the catalytic oxidation of carbon monoxide on Pt(110) observed by Low Energy Electron Microscopy (LEEM) and Mirror Electron Microscopy (MEM). Compared to Photo Emission Electron Microscopy (PEEM), LEEM has a superior resolution and a contrast mechanism based on diffraction. This enables us to observe the properties and dynamics of the substrate like reconstruction, steps and roughening of the surface. The experimental setup has been enhanced by mounting a new electron gun, a feedback controlled gas inlet and a current controlled radiative heating device. This improved considerably the operability, the resolution, the electron intensity and the precision of the parameter settings (p(CO), p(O2), T). Thus it was possible to study the dynamic processes on the surface with a lateral resolution of 50um and a time resolution of 1/25s having a pressure of 10-5mbar. As a result of strong CO-gasphase coupling in the CO+O2/Pt{110} system the surface can undergo spatially uniform oscillations. Changes in the surface reflectivity for low energy electrons have been observed at numerous incident electron energies. These measurements have been interpreted in terms of adsorbate coverage and the degree of 1x2 reconstruction. It is then possible to arrive at a complete description of such an oscillatory cycle. Due to the mass balance in the reactor the ratio of the partialpressures p(O2) and p(CO) is changed differently in the high rate and low rate branch. Therfore gas phase coupling has a strong influence on the pattern formation, and oscillations in the CO2-rate change the pattern formation oscillatory. Taking advantage of the diffraction contrast mechanism and the superior resolution of the LEEM it is possible to investigate the fine structure of reaction diffusion fronts during propagation. The dynamics of changes in the adsorbate coverage (CO und O2) is significantly faster than that of the changes in substrate

  17. Challenges and Development Opportunities for Catalytic Technologies in Petrochemical Industry in the 21st Century

    Institute of Scientific and Technical Information of China (English)

    CHEN Qing-ling

    2004-01-01

    The propellent drive and development opportunities for future catalytic technologies in petrochemical industry in the 21st century are reviewed in this paper. It focuses on the following five aspects:(1) The environmentally-friendly catalytic technologies, such as new technologies for the production of organic chemicals changing the raw material and synthetic process, the chemicals production replacing phosgene and hydrogen cyanide toxicant, and the conversion and utilization of organic wastes etc.(2) Utilization and development of cheaper light alkanes, for example, the chemical use of natural gas and the development technologies of methane chain, the production of acetic acid, ethylene and vinyl chloride from selective oxidation of ethane, as well as the manufacture of acrolein and acrylonitrile from the oxidation and ammoxidation of propane.(3) The new propylene-plus technologies of the low value higher olefins, such as catalytic cracking of C4,C5 olefins and metathesis of C4 olefin.(4) The technologies of high selective oxidation, e.g. production of propylene oxide with TS-1 molecular sieve, oxidation process by lattice oxygen and direct oxidation of benzene to phenol etc.(5) Development and application of novel catalytic materials, especially, mesopore molecular sieve materials for a larger molecule reaction, zeolite catalyst with MWW structure for alkylation of benzene and propylene, ionic liquid, and membrane reactor catalyst etc.Meanwhile,the challenging research subjects for future industrial catalysis and the several viewpoints for development strategy of new catalytic technologies are proposed. These viewpoints are as follows:(1) Catalysis discipline must be integrated with many other disciplines and should be multidisciplinary and transdisciplinary.(2) New preparation methods of catalytic materials must be originally developed.(3) The instrumentation having better time resolution and spatial resolution and applying under reaction conditions must be

  18. High Resolution and Wide Dynamic Range Infrasound Signal Acquisition System Based on Oversampling Techniques%基于过采样的高精度宽动态范围次声信号采集系统

    Institute of Scientific and Technical Information of China (English)

    李鸿征; 赵锋

    2015-01-01

    The infrasound signals detecting system has ultra-high resolution,wide input dynamic range and strong noise rejec-tion abilities In order to improve the ability of existing ADCs to detect infrasound signal,simplify the circuit of system and reduce the cost,over-sampling technique was applied to increase ADC's resolution.By this way,the acquired signals are more similar to the original infrasound signals.And to realize weak signal detection by using over-sampling,the system's PGA gain can be dynamically set based on the amplitude of the input signal.Based on the specific characteristic of the micro controller,the concrete software is provided and tested.Experimental results show that the method of acquiring signals using over-sampling technique can reserve more details than the method of directly acquiring signals,and the system is adaptable to satisfy the research demand of infrasound.%次声电信号的检测要求系统具有极高的分辨率、宽动态范围以及强噪声抑制能力。该系统为了提高现有模数转换器检测次声信号的能力,简化系统电路和降低生产成本,通过过采样来提高ADC的分辨率,实现了对原始次声信号高精度的采集;同时为了避免微弱次声信号幅值太小而导致的过采样失效,该系统增加了根据输入电平变化动态改变增益的功能。文中结合微控制器的特性,给出了具体的实现方法,并对其进行了测试。实验表明,该系统较传统次声信号数据采集系统具有更高的精度,满足了目前对于次声信号研究的需要。

  19. The Buchberger resolution

    OpenAIRE

    Olteanu, Anda; Welker, Volkmar

    2014-01-01

    We define the Buchberger resolution, which is a graded free resolution of a monomial ideal in a polynomial ring. Its construction uses a generalization of the Buchberger graph and encodes much of the combinatorics of the Buchberger algorithm. The Buchberger resolution is a cellular resolution that coincides with the Scarf resolution for generic monomial ideals, which is the case when it is minimal. The simplicial complex underlying the Buchberger resolution is of interest for its own sake and...

  20. Synthesis of silver nanoparticles: Effects of anionic ligands on formation and catalytic activity

    International Nuclear Information System (INIS)

    We report a facile method to synthesize water soluble Ag nanoparticles (NPs) using various anionic complexing ligands as reducing as well as stabilizing agents. The formation of the particles depends on the initial molar ratio of ligands to silver nitrate. Also, the alkaline condition of preparative solution is found to be necessary for the formation of Ag NPs. It has been important to mention here that the temperature of the reaction mixture plays an important factor on the rate of formation of the particles. The particles were characterized by UV–vis spectroscopy, transmission electron microscopy, dynamic light scattering and X-ray diffraction techniques. The formed particles were found to be stable for more than a month. Zeta potential measurements suggest that the negative potential created by the adsorbed complexing ligands contribute to the stability of the Ag NPs suspensions. The effect of the ligands on the formation, stability and catalytic activity of the Ag NPs was evaluated. The obtained Ag NPs exhibit a good catalytic activity toward reduction of o-nitroaniline. The results reveal that the presence of more coordination sites in the ligands affects the catalytic activity of the particles. - Highlights: • Formation of Ag nanoparticles using anionic ligands as reducing agents and stabilizers. • Number of –COOH groups in the ligands affect the formation of particles. • The formed nanoparticles show good catalytic activity. • Number of –COOH groups in the ligands affect the catalytic activity of the particles

  1. 排气质量流量和过量空气系数对三效催化转换器动态特性的影响%Effect of Exhaust Mass Flow and Inlet Excess Air Ratio on Dynamic Characteristic of Three-Way Catalytic Converter

    Institute of Scientific and Technical Information of China (English)

    何玲; 于秀敏; 李国良; 李想; 杜婷婷; 许艳军

    2011-01-01

    在发动机瞬态工况下,试验研究了排气质量流量、过量空气系数的阶跃幅值和周期对三效催化转换器动态特性的影响规律.试验结果表明,排气质量流量、过量空气系数的阶跃幅值和周期对三效催化转换器活性层中铈(Ce)表面氧气吸附和脱附存储能力(OSC)、排放影响显著.稀混合气向浓混合气阶跃后,排气质量流量增加,出口过量空气系数在理论混合气的时间并不线性增加,三效催化转换器出口排放降低,排气流量增加到一定值时,排放性能恶化.由浓混合气向稀混合气阶跃后,催化转换器出口的过量空气系数在理论混合气的时间随排气质量流量、过量空气系数的幅值线性增加.老化三效催化转换器的氧存储力减弱,是车载自动诊断系统(OBD)检测催化转换器是否老化的依据.%Dynamic response of three-way catalytic converter with different exhaust mass flows, inlet amplitude and period was analyzed experimentally under transient conditions. Results show that engine emissions and oxygen storage capacity (OSC)of three-way catalytic converter with Ceria (Ce)catalyst on the washcoat is affected by exhaust mass flow, amplitude and period of inlet excess air ratio. When ex- haust mass flow increases, emissions decrease at the beginning and turn deteriorated at some mass flow, and duration of outlet excess air ratio at stoichiometry increases non-linearly after the lean-rich step. Dura- tion of outlet excess air ratio at stoichiometry increases linearly as increasing exhaust mass flow and outlet excess air ratio amplitude after the rich-lean step. Oxygen storage capacity of Ceria of aged three-way cata- lytic converter is low and the on-board diagnostics (OBD) can diagnose the condition of three-way cata- lytic converter.

  2. A novel liquid system of catalytic hydrogenation

    Institute of Scientific and Technical Information of China (English)

    LI; XiaoNian; XIANG; YiZhi

    2007-01-01

    On the basis that endothermic aqueous-phase reforming of oxygenated hydrocarbons for H2 production and exothermic liquid phase hydrogenation of organic compounds are carried out under extremely close conditions of temperature and pressure over the same type of catalyst, a novel liquid system of catalytic hydrogenation has been proposed, in which hydrogen produced from aqueous-phase reforming of oxygenated hydrocarbons is in situ used for liquid phase hydrogenation of organic compounds. The usage of active hydrogen generated from aqueous-phase reforming of oxygenated hydrocarbons for liquid catalytic hydrogenation of organic compounds could lead to increasing the selectivity to H2 in the aqueous-phase reforming due to the prompt removal of hydrogen on the active centers of the catalyst. Meanwhile, this novel liquid system of catalytic hydrogenation might be a potential method to improve the selectivity to the desired product in liquid phase catalytic hydrogenation of organic compounds. On the other hand, for this novel liquid system of catalytic hydrogenation, some special facilities for H2 generation, storage and transportation in traditional liquid phase hydrogenation industry process are yet not needed. Thus, it would simplify the working process of liquid phase hydrogenation and increase the energy usage and hydrogen productivity.

  3. Control Oriented Modeling of the Dynamics in a Catalytic Converter

    OpenAIRE

    Johansson, Jenny; Waller, Mikaela

    2005-01-01

    Avgasmängden som bensindrivna fordon tillåts släppa ut minskas hela tiden. Ett sätt att möta framtida krav, är att förbättra katalysatorns effektivitet. För att göra detta kan luft-bränsle-förhållandet regleras med avseende på syrelagringen i katalysatorn, istället för som idag, reglera mot stökiometriskt blandningsförhållande. Eftersom syrelagringen inte går att mäta med en givare behövs en modell som beskriver katalysatorns dynamiska egenskaper. Tre sådana modeller har undersökts, utvärdera...

  4. High Resolution Formaldehyde Photochemistry

    Science.gov (United States)

    Ernest, C. T.; Bauer, D.; Hynes, A. J.

    2010-12-01

    Formaldehyde (HCHO) is the most abundant and most important organic carbonyl compound in the atmosphere. The sources of formaldehyde are the oxidation of methane, isoprene, acetone, and other volatile organic compounds (VOCs); fossil fuel combustion; and biomass burning. The dominant loss mechanism for formaldehyde is photolysis which occurs via two pathways: (R1) HCHO + hv → HCO + H (R2) HCHO + hv → H2 + CO The first pathway (R1) is referred to as the radical channel, while the second pathway (R2) is referred to as the molecular channel. The products of both pathways play a significant role in atmospheric chemistry. The CO that is produced in the molecular channel undergoes further oxidation to produce CO2. Under atmospheric conditions, the H atom and formyl radical that are produced in the radical channel undergo rapid reactions with O2 to produce the hydroperoxyl radical (HO2) via (R3) and (R4). (R3) HCO + O2 → HO2 + CO (R4) H + O2 → HO2 Thus, for every photon absorbed, the photolysis of formaldehyde can contribute one CO2 molecule to the global greenhouse budget or two HO2 radicals to the tropospheric HOx (OH + HO2) cycle. The HO2 radicals produced during formaldehyde photolysis have also been implicated in the formation of photochemical smog. The HO2 radicals act as radical chain carriers and convert NO to NO2, which ultimately results in the catalytic production of O3. Constraining the yield of HO2 produced via HCHO photolysis is essential for improving tropospheric chemistry models. In this study, both the absorption cross section and the quantum yield of the radical channel (R1) were measured at high resolution over the tropospherically relevant wavelength range 304-330 nm. For the cross section measurements a narrow linewidth Nd:YAG pumped dye laser was used with a multi-pass cell. Partial pressures of HCHO were kept below 0.3 torr. Simultaneous measurement of OH LIF in a flame allowed absolute calibration of the wavelength scale. Pressure

  5. Measuring hepatic functional reserve using low temporal resolution Gd-EOB-DTPA dynamic contrast-enhanced MRI: a preliminary study comparing galactosyl human serum albumin scintigraphy with indocyanine green retention

    Energy Technology Data Exchange (ETDEWEB)

    Saito, Kazuhiro; Hashimoto, Tsuyoshi; Araki, Yoichi; Akata, Soichi; Tokuuye, Koichi [Tokyo Medical University, Department of Radiology, Tokyo (Japan); Ledsam, Joseph; Sourbron, Steven [University of Leeds, Division of Medical Physics, Leeds (United Kingdom)

    2014-01-15

    To investigate if tracer kinetic modelling of low temporal resolution dynamic contrast-enhanced (DCE) MRI with Gd-EOB-DTPA could replace technetium-99 m galactosyl human serum albumin (GSA) single positron emission computed tomography (SPECT) and indocyanine green (ICG) retention for the measurement of liver functional reserve. Twenty eight patients awaiting liver resection for various cancers were included in this retrospective study that was approved by the institutional review board. The Gd-EOB-DTPA MRI sequence acquired five images: unenhanced, double arterial phase, portal phase, and 4 min after injection. Intracellular contrast uptake rate (UR) and extracellular volume (Ve) were calculated from DCE-MRI, along with the ratio of GSA radioactivity of liver to heart-plus-liver and per cent of cumulative uptake from 15-16 min (LHL15 and LU15, respectively) from GSA-scintigraphy. ICG retention at 15 min, Child-Pugh cirrhosis score (CPS) and postoperative Inuyama fibrosis criteria were also recorded. Statistical analysis was with Spearman rank correlation analysis. Comparing MRI parameters with the reference methods, significant correlations were obtained for UR and LHL15, LU15, ICG15 (all 0.4-0.6, P < 0.05); UR and CPS (-0.64, P < 0.001); Ve and Inuyama (0.44, P < 0.05). Measures of liver function obtained by routine Gd-EOB-DTPA DCE-MRI with tracer kinetic modelling may provide a suitable method for the evaluation of liver functional reserve. (orig.)

  6. Lattice resolution STEM

    International Nuclear Information System (INIS)

    Full text: Lattice-resolution scanning transmission electron microscopy (STEM) contrast, derived from coherent or incoherent scattering mechanisms, is finding application over a diverse range of problems on the atomic scale, particularly with the availability of coherent FEGs. Fundamental for the understanding of such contrast is the propagation within a crystal of a focused coherent probe formed by a collapsing spherical wave. Current Bloch wave descriptions construct the total wave function from a coherent superposition of Bloch states excited from a series of incident plane waves that span the full range of transverse momentum components in the focused probe. However this implementation of boundary conditions using phase-linked plane waves may be misleading in that the possibility of exciting antisymmetric states which provides the cross-talk between adjacent columns of atoms - appears at first sight to be excluded. We match the total probe wave function to a crystal wave function which incorporates all transverse momenta in the incident probe. This revised implementation of boundary conditions leads to a simple formula for excitation amplitude which enables the probe position dependent excitation of both symmetric and antisymmetric Bloch states to be predicted. Shortcomings of previous models for incoherent contrast are that interference between waves associated with mixed dynamic form factors for incoherent contrast is not addressed, and that an intensity contribution from dechannelled electrons is not taken into account. This simple revision of boundary conditions leads to a rigorous formulation for (i) coherent and (n) incoherent lattice resolution STEM contrast. The former (i) does not require principles of reciprocity to be invoked, and the latter (n) follows from a simple generalization of the theory of channelling contrast for ADF, BSE and ALCHEMI for an incident plane wave. Phase associated with products of transition amplitudes that occur in mixed

  7. ADAR proteins: structure and catalytic mechanism.

    Science.gov (United States)

    Goodman, Rena A; Macbeth, Mark R; Beal, Peter A

    2012-01-01

    Since the discovery of the adenosine deaminase (ADA) acting on RNA (ADAR) family of proteins in 1988 (Bass and Weintraub, Cell 55:1089-1098, 1988) (Wagner et al. Proc Natl Acad Sci U S A 86:2647-2651, 1989), we have learned much about their structure and catalytic mechanism. However, much about these enzymes is still unknown, particularly regarding the selective recognition and processing of specific adenosines within substrate RNAs. While a crystal structure of the catalytic domain of human ADAR2 has been solved, we still lack structural data for an ADAR catalytic domain bound to RNA, and we lack any structural data for other ADARs. However, by analyzing the structural data that is available along with similarities to other deaminases, mutagenesis and other biochemical experiments, we have been able to advance the understanding of how these fascinating enzymes function. PMID:21769729

  8. Catalytic microreactors for portable power generation

    Energy Technology Data Exchange (ETDEWEB)

    Karagiannidis, Symeon [Paul Scherer Institute, Villigen (Switzerland)

    2011-07-01

    ''Catalytic Microreactors for Portable Power Generation'' addresses a problem of high relevance and increased complexity in energy technology. This thesis outlines an investigation into catalytic and gas-phase combustion characteristics in channel-flow, platinum-coated microreactors. The emphasis of the study is on microreactor/microturbine concepts for portable power generation and the fuels of interest are methane and propane. The author carefully describes numerical and experimental techniques, providing a new insight into the complex interactions between chemical kinetics and molecular transport processes, as well as giving the first detailed report of hetero-/homogeneous chemical reaction mechanisms for catalytic propane combustion. The outcome of this work will be widely applied to the industrial design of micro- and mesoscale combustors. (orig.)

  9. Catalytic nanoarchitectonics for environmentally compatible energy generation

    Directory of Open Access Journals (Sweden)

    Hideki Abe

    2016-01-01

    Full Text Available Environmentally compatible energy management is one of the biggest challenges of the 21st century. Low-temperature conversion of chemical to electrical energy is of particular importance to minimize the impact to the environment while sustaining the consumptive economy. In this review, we shed light on one of the most versatile energy-conversion technologies: heterogeneous catalysts. We establish the integrity of structural tailoring in heterogeneous catalysts at different scales in the context of an emerging paradigm in materials science: catalytic nanoarchitectonics. Fundamental backgrounds of energy-conversion catalysis are first provided together with a perspective through state-of-the-art energy-conversion catalysis including catalytic exhaust remediation, fuel-cell electrocatalysis and photosynthesis of solar fuels. Finally, the future evolution of catalytic nanoarchitectonics is overviewed: possible combinations of heterogeneous catalysts, organic molecules and even enzymes to realize reaction-selective, highly efficient and long-life energy conversion technologies which will meet the challenge we face.

  10. Use catalytic combustion for LHV gases

    Energy Technology Data Exchange (ETDEWEB)

    Tucci, E.R.

    1982-03-01

    This paper shows how low heating value (LHV) waste gases can be combusted to recover energy even when the gases won't burn in a normal manner. Significant energy and economic savings can result by adopting this process. Catalytic combustion is a heterogeneous surface-catalyzed air oxidation of fuel, gaseous or liquid, to generate thermal energy in a flameless mode. The catalytic combustion process is quite complex since it involves numerous catalytic surface and gas-phase chemical reactions. During low temperature surface-catalyzed combustion, as in start-up, the combustion stage is under kinetically controlled conditions. The discussion covers the following topics - combustor substrates; combustor washcoating and catalyzing; combustor operational modes (turbine or tabular modes); applications in coal gasification and in-situ gasification; waste process gases. 16 refs.

  11. Xylan-Degrading Catalytic Flagellar Nanorods.

    Science.gov (United States)

    Klein, Ágnes; Szabó, Veronika; Kovács, Mátyás; Patkó, Dániel; Tóth, Balázs; Vonderviszt, Ferenc

    2015-09-01

    Flagellin, the main component of flagellar filaments, is a protein possessing polymerization ability. In this work, a novel fusion construct of xylanase A from B. subtilis and Salmonella flagellin was created which is applicable to build xylan-degrading catalytic nanorods of high stability. The FliC-XynA chimera when overexpressed in a flagellin deficient Salmonella host strain was secreted into the culture medium by the flagellum-specific export machinery allowing easy purification. Filamentous assemblies displaying high surface density of catalytic sites were produced by ammonium sulfate-induced polymerization. FliC-XynA nanorods were resistant to proteolytic degradation and preserved their enzymatic activity for a long period of time. Furnishing enzymes with self-assembling ability to build catalytic nanorods offers a promising alternative approach to enzyme immobilization onto nanostructured synthetic scaffolds. PMID:25966869

  12. Flow parameters of IC engine catalytic converters

    Energy Technology Data Exchange (ETDEWEB)

    Zmudka, Z.; Postrzednik, S. [Silesian Univ. of Tech., Gliwice (Poland)

    2007-07-01

    Conversion rate of harmful substances is the principal parameter of catalyst work in respect of ecology. However, resistance of exhaust gas flow through the catalytic converter is also essential problem, apart from its chemical efficiency because fitting the catalyst in exhaust system alters flow characteristic of this system significantly. Catalytic converter can be treated as local or linear resistance element of exhaust system. The first model, in which flow resistance generated by a catalyst is treated as local resistance, is more simplified. Resistance number of the converter was calculated using Darcy model. In the second case, exhaust gas flow resistance through catalyst is treated as linear resistance with energy dissipation (linear frictional resistance) distributed linearly along way of exhaust gas flow. Friction number for the tested converter was calculated and analysed. The problem has been illustrated by results of experimental researches of three-way catalytic converter installed in exhaust system of spark ignition engine and its basic analysis. (orig.)

  13. 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

  14. Recent developments in research on catalytic reaction networks

    Directory of Open Access Journals (Sweden)

    Roberto Serra

    2013-09-01

    Full Text Available Over the last years, analyses performed on a stochastic model of catalytic reaction networks have provided some indications about the reasons why wet-lab experiments hardly ever comply with the phase transition typically predicted by theoretical models with regard to the emergence of collectively self-replicating sets of molecule (also defined as autocatalytic sets, ACSs, a phenomenon that is often observed in nature and that is supposed to have played a major role in the emergence of the primitive forms of life. The model at issue has allowed to reveal that the emerging ACSs are characterized by a general dynamical fragility, which might explain the difficulty to observe them in lab experiments. In this work, the main results of the various analyses are reviewed, with particular regard to the factors able to affect the generic properties of catalytic reactions network, for what concerns, not only the probability of ACSs to be observed, but also the overall activity of the system, in terms of production of new species, reactions and matter.

  15. 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)

  16. A catalytic surface for amyloid fibril formation

    Energy Technology Data Exchange (ETDEWEB)

    Hammarstroem, P; Ali, M M; Mishra, R; Tengvall, P; Lundstroem, I [Department of Physics, Biology and Chemistry, Linkoeping University, SE-581 83 Linkoeping (Sweden); Svensson, S [Astra Zeneca R and D, SE-151 85 Soedertaelje (Sweden)], E-mail: ingemar@ifm.liu.se

    2008-03-15

    A hydrophobic surface incubated in a solution of protein molecules (insulin monomers) was made into a catalytic surface for amyloid fibril formation by repeatedly incubate, rinse and dry the surface. The present contribution describes how this unexpected transformation occurred and its relation to rapid fibrillation of insulin solutions in contact with the surface. A tentative model of the properties of the catalytic surface is given, corroborated by ellipsometric measurements of the thickness of the organic layer on the surface and by atomic force microscopy. The surfaces used were spontaneously oxidized silicon made hydrophobic through treatment in dichlorodimethylsilane.

  17. 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.

  18. Catalytic Enantioselective Functionalization of Unactivated Terminal Alkenes.

    Science.gov (United States)

    Coombs, John R; Morken, James P

    2016-02-01

    Terminal alkenes are readily available functional groups which appear in α-olefins produced by the chemical industry, and they appear in the products of many contemporary synthetic reactions. While the organic transformations that apply to alkenes are amongst the most studied reactions in all of chemical synthesis, the number of reactions that apply to nonactivated terminal alkenes in a catalytic enantioselective fashion is small in number. This Minireview highlights the cases where stereocontrol in catalytic reactions of 1-alkenes is high enough to be useful for asymmetric synthesis. PMID:26764019

  19. 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.)

  20. Heterogeneous Catalytic Ozonization of Sulfosalicylic Acid

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    This paper describes the potential of heterogeneous catalytic ozonization of sulfo-salicylic acid (SSal). It was found that catalytic ozonization in the presence of Mn-Zr-O (a modified manganese dioxide supported on silica gel) had significantly enhanced the removal rate (72%) of total organic carbon (TOC) compared with that of ozonization alone (19%). The efficient removal rate of TOC was probably due to increasing the adsorption ability of catalyst and accelerating decomposition of ozone to produce more powerful oxidants than ozone.

  1. Catalytic ozonation of rhodamine B over CuO catalyst confined in multiwalled carbon nanotubes: An experimental and theoretical account.

    Science.gov (United States)

    Qin, Wu; Li, Xin; Qi, Jingyao

    2009-10-20

    We first attempted to fill CuO particles in the channel of carbon nanotubes (CNTs) as novel catalytic materials CuO@CNTs used for ozonation of rhodamine B (RhB) in aqueous solution. Catalyst samples were characterized by transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), X-ray diffraction (XRD), thermogravimetry (TG), the Brunauer-Emmett-Teller (BET) surface area method, X-ray photoelectron spectroscopy (XPS), and Fourier transform IR (FT-IR) method. Removal efficiency of RhB was significantly promoted at the presence of ozonation/CuO@CNTs compared with that of ozonation alone, ozonation/pure CNTs, and ozonation with CuO-coating CNTs catalyst (CuO/CNTs). Electron paramagnetic resonance (EPR) experiments, molecular dynamics (MD) simulation, and density functional theory (DFT) calculations further demonstrated that CNTs provided a confined environment to promote the decomposition of ozone and the generation of hydroxyl radical, making the ozonation process more efficient. This study provided a possible treatment approach for organic pollutants by using CNTs-confined nanocatalysts in aqueous solution. PMID:20420460

  2. Enumerating pathways of proton abstraction based on a spatial and electrostatic analysis of residues in the catalytic site.

    Directory of Open Access Journals (Sweden)

    Sandeep Chakraborty

    Full Text Available The pathways of proton abstraction (PA, a key aspect of most catalytic reactions, is often controversial and highly debated. Ultrahigh-resolution diffraction studies, molecular dynamics, quantum mechanics and molecular mechanic simulations are often adopted to gain insights in the PA mechanisms in enzymes. These methods require expertise and effort to setup and can be computationally intensive. We present a push button methodology--Proton abstraction Simulation (PRISM--to enumerate the possible pathways of PA in a protein with known 3D structure based on the spatial and electrostatic properties of residues in the proximity of a given nucleophilic residue. Proton movements are evaluated in the vicinity of this nucleophilic residue based on distances, potential differences, spatial channels and characteristics of the individual residues (polarity, acidic, basic, etc. Modulating these parameters eliminates their empirical nature and also might reveal pathways that originate from conformational changes. We have validated our method using serine proteases and concurred with the dichotomy in PA in Class A β-lactamases, both of which are hydrolases. The PA mechanism in a transferase has also been corroborated. The source code is made available at www.sanchak.com/prism.

  3. Green synthesis of silver nanoparticles using Terminalia cuneata and its catalytic action in reduction of direct yellow-12 dye

    Science.gov (United States)

    Edison, Thomas Nesakumar Jebakumar Immanuel; Lee, Yong Rok; Sethuraman, Mathur Gopalakrishnan

    2016-05-01

    Facile green synthesis of silver nanoparticles (AgNPs) using aqueous bark extract of Terminalia cuneata has been reported in this article. The effects of concentration of the extract, reaction time and pH were studied by UV-Vis spectroscopy. Appearance of yellow color with λmax around ~ 420 nm suggested the formation of AgNPs. The stable AgNPs were further characterized by Fourier transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD), dynamic light scattering (DLS) with zeta potential and high resolution transmission electron microscopy (HR-TEM) with energy dispersive X-ray spectroscopy (EDS) analysis. The synthesized AgNPs were in the size range of 25-50 nm with a distorted spherical shape identified from HR-TEM analysis. The catalytic activity of AgNPs on the reduction of direct yellow-12 using NaBH4 was analyzed using a UV-Vis spectrophotometer. This study showed the efficacy of biogenic AgNPs in catalyzing the reduction of direct yellow-12.

  4. Variable Elimination Resolution Algorithm Based on Dynamic Constraint of Lit-eral Size%基于子句文字长度动态约束的变量消除算法

    Institute of Scientific and Technical Information of China (English)

    邓晓瑶; 冯志勇; 饶国政; 王鑫

    2014-01-01

    变量消除算法作为一种重要的预处理算法已经应用于多种预处理器中。对比研究了在不同约束条件下,变量消除算法对简化性能和求解性能的影响,提出了基于子句文字长度动态约束的变量消除算法。该算法只允许当变量分解后的子句文字长度比原有子句文字少时,执行变量消除替换操作。在此基础上实现了一个基于MiniSat开源代码的可满足性问题预处理器MiniSat BFS。实验结果表明,与现有的基于子句数目约束的算法相比,新算法不仅降低了子句、变量和文字的数目,而且缩短了预处理过程和求解过程的时间消耗。更重要的是,改进后的算法在限定时间内可以求解更多的可满足性问题。%As an important preprocessing algorithm, variable elimination algorithm has been applied to a variety of preprocessors. By comparing and studying variable elimination resolution algorithm’influence of the preprocessing and solving process under different constraint conditions, this paper proposes a variable elimination resolution algo-rithm based on dynamic constraint of literal size. This algorithm only allows performing variable elimination replace-ment operation when the length of clauses after resolved is less than that of original one. Depending on that, this paper achieves a preprocessor based on MiniSat open source for satisfiability problems-MiniSat BFS. Finally, the experimental results show that, compared with the existing algorithm, the improved algorithm not only reduces the number of clauses, variables and characters, but also shortens the runtime of preprocessor and solver for indus-trial instances. It is worth mentioning that new algorithm can solve more instances within limited time.

  5. 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....

  6. SELECTIVE CATALYTIC REDUCTION MERCURY FIELD SAMPLING PROJECT

    Science.gov (United States)

    A lack of data still exists as to the effect of selective catalytic reduction (SCR), selective noncatalytic reduction (SNCR), and flue gas conditioning on the speciation and removal of mercury (Hg) at power plants. This project investigates the impact that SCR, SNCR, and flue gas...

  7. Toward Facilitative Mentoring and Catalytic Interventions

    Science.gov (United States)

    Smith, Melissa K.; Lewis, Marilyn

    2015-01-01

    In TESOL teacher mentoring, giving advice can be conceptualized as a continuum, ranging from directive to facilitative feedback. The goal, over time, is to lead toward the facilitative end of the continuum and specifically to catalytic interventions that encourage self-reflection and autonomous learning. This study begins by examining research on…

  8. Novel Metal Nanomaterials and Their Catalytic Applications.

    Science.gov (United States)

    Wang, Jiaqing; Gu, Hongwei

    2015-01-01

    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. PMID:26393550

  9. 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

  10. 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...

  11. Shungite carbon catalytic effect on coal treatment

    Energy Technology Data Exchange (ETDEWEB)

    Grigorieva, E.N.; Rozhkova, N.N. [Russian Academy of Sciences, Moscow (Russian Federation). Institute for High Temperature

    1999-07-01

    The catalytic ability of shungite carbon in reactions of coal organic matter models appeared to be due to its fullerene structure only. Transition metal sulphides present in shungite carbon are not active in the conditions of coal treatment. Shungite carbon was shown to exhibit an acceleration of thermolysis of coal and organic matter models, mainly dehydrogenation. 5 refs., 1 tabs.

  12. Catalytic oxidation of industrial organic solvent vapors.

    Science.gov (United States)

    Tzortzatou, Katerina; Grigoropoulou, Eleni

    2010-01-01

    In the present study the catalytic oxidation of an industrial organic solvent consisting predominantly of C-9 to C-10 paraffins and napthtenics and derived from low aromatic white spirit on CuO and Pt catalysts was investigated at ambient pressure and temperatures between 330 and 770 K. Catalysts were prepared in the laboratory and compared to commercial ones. Characterization was based on x-ray diffraction (XRD) analysis, x-ray fluorescence (XRF) analysis, scanning electron microscope (SEM) analysis and nitrogen adsorption data. The commercial platinum catalyst was proved highly efficient in the oxidation of the commercial solvent, necessitating lower temperatures for total oxidation. Catalyst loading in active component is clearly not of primordial importance, since its dispersion and crystallinity as well as the presence of other metallic compounds influence also the catalytic activity. In the case of copper catalysts studied, the different support (alumina) characteristics also would contribute to the difference in catalytic activity. Finally, the power law kinetics may successfully be used in order to explain the catalytic oxidation data of the organic solvent, where its constituents are modeled as a single carbon-containing compound. PMID:20390900

  13. 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.

  14. 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.

  15. Performance characterization of a hydrogen catalytic heater.

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Terry Alan; Kanouff, Michael P.

    2010-04-01

    This report describes the performance of a high efficiency, compact heater that uses the catalytic oxidation of hydrogen to provide heat to the GM Hydrogen Storage Demonstration System. The heater was designed to transfer up to 30 kW of heat from the catalytic reaction to a circulating heat transfer fluid. The fluid then transfers the heat to one or more of the four hydrogen storage modules that make up the Demonstration System to drive off the chemically bound hydrogen. The heater consists of three main parts: (1) the reactor, (2) the gas heat recuperator, and (3) oil and gas flow distribution manifolds. The reactor and recuperator are integrated, compact, finned-plate heat exchangers to maximize heat transfer efficiency and minimize mass and volume. Detailed, three-dimensional, multi-physics computational models were used to design and optimize the system. At full power the heater was able to catalytically combust a 10% hydrogen/air mixture flowing at over 80 cubic feet per minute and transfer 30 kW of heat to a 30 gallon per minute flow of oil over a temperature range from 100 C to 220 C. The total efficiency of the catalytic heater, defined as the heat transferred to the oil divided by the inlet hydrogen chemical energy, was characterized and methods for improvement were investigated.

  16. Exact Results for Kinetics of Catalytic Reactions

    OpenAIRE

    Frachebourg, L.; Krapivsky, P. L.

    1995-01-01

    The kinetics of an irreversible catalytic reaction on substrate of arbitrary dimension is examined. In the limit of infinitesimal reaction rate (reaction-controlled limit), we solve the dimer-dimer surface reaction model (or voter model) exactly in arbitrary dimension $D$. The density of reactive interfaces is found to exhibit a power law decay for $D

  17. Catalytic asymmetric synthesis of mycocerosic acid

    NARCIS (Netherlands)

    ter Horst, B.; Feringa, B.L.; J. Minnaard, A.

    2007-01-01

    The first catalytic asymmetric total synthesis of mycocerosic acid was achieved via the application of iterative enantioselective 1,4-addition reactions and allows for the efficient construction of 1,3-polymethyl arrays with full stereocontrol; further exemplified by the synthesis of tetramethyl-dec

  18. Electrochemical promotion of sulfur dioxide catalytic oxidation

    DEFF Research Database (Denmark)

    Petrushina, Irina; Bandur, Viktor; Cappeln, Frederik Vilhelm;

    2000-01-01

    The effect of electrochemical polarization on the catalytic SO2 oxidation in the molten V2O5-K2S2O7 system has been studied using a gold working electrode in the temperature range 400-460 degrees C. A similar experiment has been performed with the industrial catalyst VK-58. The aim of the present...

  19. Catalytic site interactions in yeast OMP synthase

    DEFF Research Database (Denmark)

    Hansen, Michael Riis; Barr, Eric W.; Jensen, Kaj Frank; Willemoës, Martin; Grubmeyer, Charles; Winther, Jakob R.

    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...

  20. Catalytic treatment of diesel engines, NOx emissions

    International Nuclear Information System (INIS)

    Some aspects of the operation of diesel engines are revised together with the pollutant emissions they produce, as well as the available catalytic technologies for the treatment of diesel emissions. Furthermore the performance of a catalyst developed in the environmental catalysis group for NOx reduction using synthetic gas mixtures simulating the emissions from diesel engines is presented

  1. Engineering a hyper-catalytic enzyme by photo-activated conformation modulation

    Energy Technology Data Exchange (ETDEWEB)

    Agarwal, Pratul K [ORNL

    2012-01-01

    Enzyme engineering for improved catalysis has wide implications. We describe a novel chemical modification of Candida antarctica lipase B that allows modulation of the enzyme conformation to promote catalysis. Computational modeling was used to identify dynamical enzyme regions that impact the catalytic mechanism. Surface loop regions located distal to active site but showing dynamical coupling to the reaction were connected by a chemical bridge between Lys136 and Pro192, containing a derivative of azobenzene. The conformational modulation of the enzyme was achieved using two sources of light that alternated the azobenzene moiety in cis and trans conformations. Computational model predicted that mechanical energy from the conformational fluctuations facilitate the reaction in the active-site. The results were consistent with predictions as the activity of the engineered enzyme was found to be enhanced with photoactivation. Preliminary estimations indicate that the engineered enzyme achieved 8-52 fold better catalytic activity than the unmodulated enzyme.

  2. Warm absorbers in X-rays (WAX), a comprehensive high-resolution grating spectral study of a sample of Seyfert Galaxies - II. Warm absorber dynamics and feedback to galaxies

    Science.gov (United States)

    Laha, Sibasish; Guainazzi, Matteo; Chakravorty, Susmita; Dewangan, Gulab C.; Kembhavi, Ajit K.

    2016-04-01

    This paper is a sequel to the extensive study of warm absorber (WA) in X-rays carried out using high-resolution grating spectral data from XMM-Newton satellite (WAX-I). Here we discuss the global dynamical properties as well as the energetics of the WA components detected in the WAX sample. The slope of WA density profile (n ∝ r-α) estimated from the linear regression slope of ionization parameter ξ and column density NH in the WAX sample is α = 1.236 ± 0.034. We find that the WA clouds possibly originate as a result of photoionized evaporation from the inner edge of the torus (torus wind). They can also originate in the cooling front of the shock generated by faster accretion disc outflows, the ultrafast outflows, impinging on to the interstellar medium or the torus. The acceleration mechanism for the WA is complex and neither radiatively driven wind nor MHD-driven wind scenario alone can describe the outflow acceleration. However, we find that radiative forces play a significant role in accelerating the WA through the soft X-ray absorption lines, and also with dust opacity. Given the large uncertainties in the distance and volume filling factor estimates of the WA, we conclude that the kinetic luminosity ĖK of WA may sometimes be large enough to yield significant feedback to the host galaxy. We find that the lowest ionization states carry the maximum mass outflow, and the sources with higher Fe M UTA absorption (15-17 Å) have more mass outflow rates.

  3. 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...... 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....

  4. 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.

  5. Asymmetric Catalytic Reactions Catalyzed by Chiral Titanium Complexes

    Institute of Scientific and Technical Information of China (English)

    FENG; XiaoMing

    2001-01-01

    Chiral titanium complexes is very importance catalyst to asymmetric catalytic reactions. A series of catalytic systems based on titanium-chiral ligands complexes has been reported. This presentation will discuss some of our recent progress on asymmetric catalytic reactions catalyzed by chiral titanium complexes.  ……

  6. Asymmetric Catalytic Reactions Catalyzed by Chiral Titanium Complexes

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    @@ Chiral titanium complexes is very importance catalyst to asymmetric catalytic reactions. A series of catalytic systems based on titanium-chiral ligands complexes has been reported. This presentation will discuss some of our recent progress on asymmetric catalytic reactions catalyzed by chiral titanium complexes.

  7. Conflict Resolution Communications.

    Science.gov (United States)

    Lincoln, Melinda G.

    2002-01-01

    Suggests that, due to escalating violence in contemporary society, community colleges should offer certificate or degree programs in conflict resolution. Describes a conflict resolution communication program, which teaches communication skills, mediation processes, and coping strategies to prospective mediators. (NB)

  8. 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.

  9. Reforming of methane in tubes with a catalytic active wall

    International Nuclear Information System (INIS)

    The heterogeneous steam reforming process in tubes with catalytic active inner surface is studied. The purpose of this ivestigation is to find a method of predicting the reaction rate of the catalytic conversion of methane by steam. The dependency of the reaction rate upon the temperature, pressure, gas composition, Reynolds number, geometrical sizes of tubes and catalytic behaviour of the catalytic active inner wall of these tubes has been examined. It was found that the reaction rate mainly depends on the temperature. The reaction rate is limited by the catalytic behaviour and the heat resisting properties of the materials used. (author)

  10. Mechanism of influence of phosphorylation on serine 124 on a decrease of catalytic activity of human thymidylate synthase

    OpenAIRE

    Jarmuła, Adam; Frączyk, Tomasz; Cieplak, Piotr; Rode, Wojciech

    2010-01-01

    Regulation by phosphorylation is a well-established mechanism for controlling biological activity of proteins. Recently, phosphorylation of serine 124 in human thymidylate synthase (hTS) has been shown to lower the catalytic activity of the enzyme. To clarify a possible mechanism of the observed influence, molecular dynamics (MD), essential dynamics (ED) and MM-GBSA studies were undertaken. Structures derived from the MD trajectories reveal incorrect binding alignment between the pyrimidine r...

  11. Crystallization and preliminary crystallographic study of a trypsin-resistant catalytic domain of human calcineurin

    International Nuclear Information System (INIS)

    A trypsin-resistant catalytic domain of human calcineurin α (A subunit, residues 20–347) was crystallized in space group P21212. An X-ray diffraction data set was collected to 2.87 Å resolution and the structure was solved by molecular replacement. Calcineurin, a Ca2+/calmodulin-dependent serine/threonine protein phosphatase, plays a key role in a number of cellular pathways, including T-cell activation, and is an important molecular target of the immunosuppressive drugs cyclosporin A and FK506. To understand the structural basis underlying the activation of calcineurin by calmodulin, X-ray crystallography was employed to solve the three-dimensional structure of the free calcineurin catalytic domain (residues 20–347 of the A subunit). To accomplish this, a bacterially expressed glutathione S-transferase (GST) fusion protein of the human calcineurin catalytic domain was first purified by GST-affinity chromatography. After limited digestion by trypsin, the catalytic domain (Cncat) was purified using anion-exchange and size-exclusion chromatography. Crystallization of Cncat was achieved by the hanging-drop vapour-diffusion method at pH 6.5 using PEG 6000 as precipitant. The diffraction results showed that the Cncat crystal belonged to the orthorhombic space group P21212, with unit-cell parameters a = 161.6, b = 87.4, c = 112.0 Å. There are four Cncat molecules in the asymmetric unit, with 49.5% solvent content. An X-ray diffraction data set was collected to 2.87 Å resolution and a clear molecular-replacement solution was obtained. The active site of Cncat is open to the solvent channels in the crystal packing

  12. Analysis of hapten binding and catalytic determinants in a family of catalytic antibodies.

    Science.gov (United States)

    Ulrich, H D; Schultz, P G

    1998-01-01

    We report here the cloning and kinetic analysis of a family of catalytic antibodies raised against a common transition state (TS) analog hapten, which accelerate a unimolecular oxy-Cope rearrangement. Sequence analysis revealed close homologies among the heavy chains of the catalytically active members of this set of antibodies, which derive mainly from a single germline gene, whereas the light chains can be traced back to several different, but related germline genes. The requirements for hapten binding and catalytic activity were determined by the construction of hybrid antibodies. Characterization of the latter antibodies again indicates a strong conservation of binding site structure among the catalytically active clones. The heavy chain was found to be the determining factor for catalytic efficiency, while the light chain exerted a smaller modulating effect that depended on light chain gene usage and somatic mutations. Within the heavy chain, the catalytic activity of a clone, but not hapten binding affinity, depended on the sequence of the third complementarity determining region (CDR). No correlation between high affinity for the hapten and high rate enhancement was found in the oxy-Cope system, a result that stands in contrast to the expectations from transition state theory. A mechanistic explanation for this observation is provided based on the three-dimensional crystal structure of the most active antibody, AZ-28, in complex with the hapten. This study demonstrates the utility of catalytic antibodies in examining the relationship between binding energy and catalysis in the evolution of biological catalysis, as well as expanding our understanding of the molecular basis of an immune response. PMID:9451442

  13. Janus droplet as a catalytic micromotor

    CERN Document Server

    Shklyaev, Sergey

    2015-01-01

    Self-propulsion of a Janus droplet in a solution of surfactant, which reacts on a half of a drop surface, is studied theoretically. The droplet acts as a catalytic motor creating a concentration gradient, which generates its surface-tension-driven motion; the self-propulsion speed is rather high, $60\\; {\\rm \\mu m/s}$ and more. This catalytic motor has several advantages over other micromotors: simple manufacturing, easily attained neutral buoyancy. In contrast to a single-fluid droplet, which demonstrates a self-propulsion as a result of symmetry breaking instability, for Janus one no stability threshold exists; hence, the droplet radius can be scaled down to micrometers. The paper was finalized and submitted by Denis S. Goldobin after Sergey Sklyaev had sadly passed away on June 2, 2014.

  14. Catalytic extraction processing of contaminated scrap metal

    International Nuclear Information System (INIS)

    Molten Metal Technology was awarded a contract to demonstrate the applicability of the Catalytic Extraction Process, a proprietary process that could be applied to US DOE's inventory of low level mixed waste. This paper is a description of that technology, and included within this document are discussions of: (1) Program objectives, (2) Overall technology review, (3) Organic feed conversion to synthetic gas, (4) Metal, halogen, and transuranic recovery, (5) Demonstrations, (6) Design of the prototype facility, and (7) Results

  15. Thermal and catalytic pyrolysis of plastic waste

    OpenAIRE

    Débora Almeida; Maria de Fátima Marques

    2016-01-01

    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. Zeolit...

  16. 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

  17. Materials for High-Temperature Catalytic Combustion

    OpenAIRE

    Ersson, Anders

    2003-01-01

    Catalytic combustion is an environmentally friendlytechnique to combust fuels in e.g. gas turbines. Introducing acatalyst into the combustion chamber of a gas turbine allowscombustion outside the normal flammability limits. Hence, theadiabatic flame temperature may be lowered below the thresholdtemperature for thermal NOXformation while maintaining a stable combustion.However, several challenges are connected to the application ofcatalytic combustion in gas turbines. The first part of thisthe...

  18. Catalytic fast pyrolysis of lignocellulosic biomass

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Changjun; Wang, Huamin; Karim, Ayman M.; Sun, Junming; Wang, Yong

    2014-11-21

    Increasing energy demand, especially in the transportation sector, and soaring CO2 emissions necessitate the exploitation of renewable sources of energy. Despite the large variety of new energy Q3 carriers, liquid hydrocarbon still appears to be the most attractive and feasible form of transportation fuel taking into account the energy density, stability and existing infrastructure. Biomass is an abundant, renewable source of energy; however, utilizing it in a cost-effective way is still a substantial challenge. Lignocellulose is composed of three major biopolymers, namely cellulose, hemicellulose and lignin. Fast pyrolysis of biomass is recognized as an efficient and feasible process to selectively convert lignocellulose into a liquid fuel—bio-oil. However bio-oil from fast pyrolysis contains a large amount of oxygen, distributed in hundreds of oxygenates. These oxygenates are the cause of many negative properties, such as low heating values, high corrosiveness, high viscosity, and instability; they also greatly Q4 limit the application of bio-oil particularly as transportation fuel. Hydrocarbons derived from biomass are most attractive because of their high energy density and compatibility with the existing infrastructure. Thus, converting lignocellulose into transportation fuels via catalytic fast pyrolysis has attracted much attention. Many studies related to catalytic fast pyrolysis of biomass have been published. The main challenge of this process is the development of active and stable catalysts that can deal with a large variety of decomposition intermediates from lignocellulose. This review starts with the current understanding of the chemistry in fast pyrolysis of lignocellulose and focuses on the development of catalysts in catalytic fast pyrolysis. Recent progress in the experimental studies on catalytic fast pyrolysis of biomass is also summarized with the emphasis on bio-oil yields and quality.

  19. Computer Aided Enzyme Design and Catalytic Concepts

    OpenAIRE

    Frushicheva, Maria P.; Mills, Matthew J. L.; Schopf, Patrick; Singh, Manoj K.; Warshel, Arieh

    2014-01-01

    Gaining a deeper understanding of enzyme catalysis is of great practical and fundamental importance. Over the years it has become clear that despite advances made in experimental mutational studies, a quantitative understanding of enzyme catalysis will not be possible without the use of computer modeling approaches. While we believe that electrostatic preorganization is by far the most important catalytic factor, convincing the wider scientific community of this may require the demonstration ...

  20. 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.