Reactions of Thiocyanate Ions with Acid: A Laboratory Experiment.

ERIC Educational Resources Information Center

Glidewell, Christopher; And Others

1984-01-01

Background information, procedures, and typical results are provided for a three-part experiment involving reactions of potassium thiocynate (KNCS) with sulfuric acid. The experiment represents the final stage of structured work prior to students' research projects during their final year. (JM)

Quantum dynamics of tunneling dominated reactions at low temperatures

NASA Astrophysics Data System (ADS)

Hazra, Jisha; Balakrishnan, N.

2015-05-01

We report a quantum dynamics study of the Li + HF → LiF + H reaction at low temperatures of interest to cooling and trapping experiments. Contributions from non-zero partial waves are analyzed and results show narrow resonances in the energy dependence of the cross section that survive partial wave summation. The computations are performed using the ABC code and a simple modification of the ABC code that enables separate energy cutoffs for the reactant and product rovibrational energy levels is found to dramatically reduce the basis set size and computational expense. Results obtained using two ab initio electronic potential energy surfaces for the LiHF system show strong sensitivity to the choice of the potential. In particular, small differences in the barrier heights of the two potential surfaces are found to dramatically influence the reaction cross sections at low energies. Comparison with recent measurements of the reaction cross section (Bobbenkamp et al 2011 J. Chem. Phys. 135 204306) shows similar energy dependence in the threshold regime and an overall good agreement with experimental data compared to previous theoretical results. Also, usefulness of a recently introduced method for ultracold reactions that employ the quantum close-coupling method at short-range and the multichannel quantum defect theory at long-range, is demonstrated in accurately evaluating product state-resolved cross sections for D + H2 and H + D2 reactions.

Reactive transport in a partially molten system with binary solid solution

NASA Astrophysics Data System (ADS)

Jordan, J.; Hesse, M. A.

2017-12-01

Melt extraction from the Earth's mantle through high-porosity channels is required to explain the composition of the oceanic crust. Feedbacks from reactive melt transport are thought to localize melt into a network of high-porosity channels. Recent studies invoke lithological heterogeneities in the Earth's mantle to seed the localization of partial melts. Therefore, it is necessary to understand the reaction fronts that form as melt flows across the lithological interface of a heterogeneity and the background mantle. Simplified melting models of such systems aide in the interpretation and formulation of larger scale mantle models. Motivated by the aforementioned facts, we present a chromatographic analysis of reactive melt transport across lithological boundaries, using theory for hyperbolic conservation laws. This is an extension of well-known linear trace element chromatography to the coupling of major elements and energy transport. Our analysis allows the prediction of the feedbacks that arise in reactive melt transport due to melting, freezing, dissolution and precipitation for frontal reactions. This study considers the simplified case of a rigid, partially molten porous medium with binary solid solution. As melt traverses a lithological contact-modeled as a Riemann problem-a rich set of features arise, including a reacted zone between an advancing reaction front and partial chemical preservation of the initial contact. Reactive instabilities observed in this study originate at the lithological interface rather than along a chemical gradient as in most studies of mantle dynamics. We present a regime diagram that predicts where reaction fronts become unstable, thereby allowing melt localization into high-porosity channels through reactive instabilities. After constructing the regime diagram, we test the one-dimensional hyperbolic theory against two-dimensional numerical experiments. The one-dimensional hyperbolic theory is sufficient for predicting the qualitative behavior of reactive melt transport simulations conducted in two-dimensions. The theoretical framework presented can be extended to more complex and realistic phase behavior, and is therefore a useful tool for understanding nonlinear feedbacks in reactive melt transport problems relevant to mantle dynamics.

A study of 3π production in γp → n -π +π +π - and γ-p → Δ + +π +π -π - with CLAS at Jefferson Lab ->n

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsaris, Aristedis

2016-02-22

Apart from the mesons that the constituent quark model predicts, QCD allows for additional states beyond the qq system. Previous experiments have performed partial wave analysis on pion-production data and claim observation of an exotic J PC = 1 -+ state decaying via p-π. The g12 experiment took place at Jefferson Lab using the CLAS spectrometer, a liquid hydrogen target was used and a tagged photon beam. By studying the reactions γp → n -π +π +π - and γp → Δ + +π +π -π -, the photoproduction of mesons decaying to 3-pi was studied using two different butmore » complimentary channels. Events are selected with low four-momentum transfer to the baryon, in order to enhance one pion exchange production. For both 3-pi systems the data exhibit two intermediate decays, p-pi and f 2π. For the γp → n -π +π +π - reaction over 600k events were acquired resulting in the largest 3 photoproduction dataset to date. The exotic J PC = 1 -+ partial wave does not show resonant behavior and more so it is strongly consistent with a non-resonant non-interfering wave relative to a resonant π 2(1670). Furthermore, the partial wave analysis shows production of the a 2(1320) and π 2(1670) mesons. For the first time we report observation of a photoproduced a 1(1260) meson. For the γp → Δ + +π +π -π - reaction nearly 350k events were analyzed. A partial wave analysis was performed for the first time on this channel. The a1(1260), a2(1320), and the 2(1670) mesons were observed. Observation of the a1(1260) confirms the result first reported in γp → n -π +π +π - reaction.« less

Chemical reactions and morphological stability at the Cu/Al2O3 interface.

PubMed

Scheu, C; Klein, S; Tomsia, A P; Rühle, M

2002-10-01

The microstructures of diffusion-bonded Cu/(0001)Al2O3 bicrystals annealed at 1000 degrees C at oxygen partial pressures of 0.02 or 32 Pa have been studied with various microscopy techniques ranging from optical microscopy to high-resolution transmission electron microscopy. The studies revealed that for both oxygen partial pressures a 20-35 nm thick interfacial CuAlO2 layer formed, which crystallises in the rhombohedral structure. However, the CuAlO2 layer is not continuous, but interrupted by many pores. In the samples annealed in the higher oxygen partial pressure an additional reaction phase with a needle-like structure was observed. The needles are several millimetres long, approximately 10 microm wide and approximately 1 microm thick. They consist of CuAlO2 with alternating rhombohedral and hexagonal structures. Solid-state contact angle measurements were performed to derive values for the work of adhesion. The results show that the adhesion is twice as good for the annealed specimen compared to the as-bonded sample.

Heterogeneous Reactions of ClONO2, HCl, and HOCl on Liquid Sulfuric Acid Surfaces

NASA Technical Reports Server (NTRS)

Zhang, Renyi; Leu, Ming-Taun; Keyser, Leon F.

1994-01-01

The heterogeneous reactions of ClONO2 + H2O yields HNO3 + HOCl (1), ClONO2 + HCl yields C12 + HNO3 (2), and HOCl + HCl yields Cl2 + H2O (3) on liquid sulfuric acid surfaces have been studied using a fast flow reactor coupled to a quadrupole mass spectrometer. The main objectives of the study are to investigate: (a) the temperature dependence of these reactions at a fixed H2O partial pressure typical of the lower stratosphere (that is, by changing temperature at a constant water partial pressure, the H2SO4 content of the surfaces is also changed), (b) the relative importance or competition between reactions 1 and 2, and (c) the effect of HNO3 on the reaction probabilities due to the formation of a H2SO4/HNO3/H2O ternary system. The measurements show that all the reactions depend markedly on temperature at a fixed H2O partial pressure: they proceed efficiently at temperatures near 200 K and much slower at temperatures near 220 K. The reaction probability (gamma(sub 1)) for ClONO2 hydrolysis approaches 0.01 at temperatures below 200 K, whereas the values for gamma(sub 2) and gamma(sub 3) are on the order of a few tenths at 200 K. Although detailed mechanisms for these reactions are still unknown, the present data indicate that the competition between ClONO2 hydrolysis and ClONO2 reaction with HCl may depend on temperature (or H2SO4 Wt %): in the presence of gaseous HCl at stratospheric concentrations, reaction 2 is dominant at lower temperatures (less than 200 K), but reaction 1 becomes important at temperatures above 210 K. Furthermore, reaction probability measurements performed on the H2SO4/HNO3/ H2O ternary solutions do not exhibit noticeable deviation from those performed on the H2SO4/H2O binary system, suggesting little effect of HNO3 in sulfate aerosols on the ClONO2 and HOCl reactions with HCl. The results reveal that significant reductions in the chlorine-containing reservoir species (such as ClONO2 and HCl) can take place on stratospheric sulfate aerosols at high latitudes in winter and early spring, even at temperatures too warm for Polar Stratospheric Clouds (PSCs) to form or in regions where nucleation of PSCs is sparse. This is particularly true under elevated sulfuric acid loading, such as that after the eruption of Mt. Pinatubo. Comparisons between our results and those presently available have also been made.

Investigation of the reaction 74Ge(p,γ)75As using the in-beam method to improve reaction network predictions for p nuclei

NASA Astrophysics Data System (ADS)

Sauerwein, A.; Endres, J.; Netterdon, L.; Zilges, A.; Foteinou, V.; Provatas, G.; Konstantinopoulos, T.; Axiotis, M.; Ashley, S. F.; Harissopulos, S.; Rauscher, T.

2012-09-01

Background: Astrophysical models studying the origin of the neutron-deficient p nuclides require knowledge of proton capture cross sections at low energy. The production site of the p nuclei is still under discussion but a firm basis of nuclear reaction rates is required to address the astrophysical uncertainties. Data at astrophysically relevant interaction energies are scarce. Problems with the prediction of charged particle capture cross sections at low energy were found in the comparisons between previous data and calculations in the Hauser-Feshbach statistical model of compound reactions.Purpose: A measurement of 74Ge(p,γ)75As at low proton energies, inside the astrophysically relevant energy region, is important in several respects. The reaction is directly important because it is a bottleneck in the reaction flow which produces the lightest p nucleus 74Se. It is also an important addition to the data set required to test reaction-rate predictions and to allow an improvement in the global p+nucleus optical potential required in such calculations.Method: An in-beam experiment was performed, making it possible to measure in the range 2.1≤Ep≤3.7MeV, which is for the most part inside the astrophysically relevant energy window. Angular distributions of the γ-ray transitions were measured with high-purity germanium detectors at eight angles relative to the beam axis. In addition to the total cross sections, partial cross sections for the direct population of 12 levels were determined.Results: The resulting cross sections were compared to Hauser-Feshbach calculations using the code smaragd. Only a constant renormalization factor of the calculated proton widths allowed a good reproduction of both total and partial cross sections. The accuracy of the calculation made it possible to check the spin assignment of some states in 75As. In the case of the 1075-keV state, a double state with spins and parities of 3/2- and 5/2- is needed to explain the experimental partial cross sections. A change in parity from 5/2+ to 5/2- is required for the state at 401 keV. Furthermore, in the case of 74Ge, studying the combination of total and partial cross sections made it possible to test the γ width, which is essential in the calculation of the astrophysical 74As(n,γ)75As rate.Conclusions: Between data and statistical model prediction a factor of about two was found. Nevertheless, the improved astrophysical reaction rate of 74Ge(p,γ) (and its reverse reaction) is only 28% larger than the previous standard rate. The prediction of the 74As(n,γ)75As rate (and its reverse) was confirmed, the newly calculated rate differs only by a few percent from the previous prediction. The in-beam method with high-efficiency detectors proved to be a powerful tool for studies in nuclear astrophysics and nuclear structure.

Catalytic two-stage coal hydrogenation and hydroconversion process

DOEpatents

MacArthur, James B.; McLean, Joseph B.; Comolli, Alfred G.

1989-01-01

A process for two-stage catalytic hydrogenation and liquefaction of coal to produce increased yields of low-boiling hydrocarbon liquid and gas products. In the process, the particulate coal is slurried with a process-derived liquid solvent and fed at temperature below about 650.degree. F. into a first stage catalytic reaction zone operated at conditions which promote controlled rate liquefaction of the coal, while simultaneously hydrogenating the hydrocarbon recycle oils at conditions favoring hydrogenation reactions. The first stage reactor is maintained at 650.degree.-800.degree. F. temperature, 1000-4000 psig hydrogen partial pressure, and 10-60 lb coal/hr/ft.sup.3 reactor space velocity. The partially hydrogenated material from the first stage reaction zone is passed directly to the close-coupled second stage catalytic reaction zone maintained at a temperature at least about 25.degree. F. higher than for the first stage reactor and within a range of 750.degree.-875.degree. F. temperature for further hydrogenation and thermal hydroconversion reactions. By this process, the coal feed is successively catalytically hydrogenated and hydroconverted at selected conditions, which results in significantly increased yields of desirable low-boiling hydrocarbon liquid products and minimal production of undesirable residuum and unconverted coal and hydrocarbon gases, with use of less energy to obtain the low molecular weight products, while catalyst life is substantially increased.

Reactivity of bromoalkanes in reactions of coordinated molecular decay

NASA Astrophysics Data System (ADS)

Pokidova, T. S.; Denisov, E. T.

2016-09-01

The results from experiments on reactions of the coordinated molecular decay of RBr bromoalkanes on olefin and HBr are analyzed using the model of intersecting parabolas (MIP). Kinetic parameters within the MIP are calculated from the experimental data, enabling calculation of the activation energies ( E) and rate constants ( k) of such reactions, based on the enthalphy of the reaction and the MIP algorithms. The factors affecting the E of the RBr decay reaction are established: the enthalphy of the reaction, triplet repulsion, the energy of radical R• stabilization, the presence of a π bond adjacent to the reaction center, and the dipole-dipole interaction of polar groups. The energy spectrum of the partial energies of activation is constructed for the reaction of coordinated molecular decay of RBr, and the E and k of inverse addition reactions are evaluated.

Desired and Undesired Effects of Energy Labels--An Eye-Tracking Study.

PubMed

Waechter, Signe; Sütterlin, Bernadette; Siegrist, Michael

2015-01-01

Saving energy is an important pillar for the mitigation of climate change. Electric devices (e.g., freezer and television) are an important player in the residential sector in the final demand for energy. Consumers' purchase decisions are therefore crucial to successfully reach the energy-efficiency goals. Putting energy labels on products is often considered an adequate way of empowering consumers to make informed purchase decisions. Consequently, this approach should contribute to reducing overall energy consumption. The effectiveness of its measurement depends on consumers' use and interpretation of the information provided. Despite advances in energy efficiency and a mandatory labeling policy, final energy consumption per capita is in many countries still increasing. This paper provides a systematic analysis of consumers' reactions to one of the most widely used eco-labels, the European Union (EU) energy label, by using eye-tracking methodology as an objective measurement. The study's results partially support the EU's mandatory policy, showing that the energy label triggers attention toward energy information in general. However, the energy label's effect on consumers' actual product choices seems to be rather low. The study's results show that the currently used presentation format on the label is insufficient. The findings suggest that it does not facilitate the integration of energy-related information. Furthermore, the current format can attract consumers to focus more on energy-efficiency information, leading them to disregard information about actual energy consumption. As a result, the final energy consumption may increase because excellent ratings on energy efficiency (e.g., A++) do not automatically imply little consumption. Finally, implications for policymakers and suggestions for further research are discussed.

77 FR 64102 - Frozen Warmwater Shrimp From the Socialist Republic of Vietnam: Amended Final Results and Partial...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-18

... of the request for review of BIM Seafood Joint Stock Company (``BIM Seafood''), the Department preliminarily rescinded this review with respect to BIM Seafood. Subsequent to the Final Results, the Department discovered that we had inadvertently failed to include the final rescission for BIM Seafood in the Final...

Evaluation of Li{sub 3}N accumulation in a fused LiCl/Li salt matrix

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eberle, C.S.

1998-09-01

Pyrochemical conditioning of spent nuclear fuel for the purpose of final disposal is currently being demonstrated at Argonne National Laboratory (ANL), and ongoing research in this area includes the demonstration of this process on spent oxide fuel. In conjunction with this research, a pilot scale of the preprocessing stage is being designed by ANL-West to demonstrate the in situ hot cell capability of the chemical reduction process. An impurity evaluation was completed for a Li/LiCl salt matrix in the presence of spent light water reactor uranium oxide fuel. A simple analysis was performed in which the sources of impurities inmore » the salt matrix were only from the cell atmosphere. Only reactions with the lithium were considered. The levels of impurities were shown to be highly sensitive system conditions. A predominance diagram for the Li-O-N system was constructed for the device, and the general oxidation, nitridation, and combined reactions were calculated as a function of oxygen and nitrogen partial pressure. These calculations and hot cell atmosphere data were used to determine the total number and type of impurities expected in the salt matrix, and the mass rate for the device was determined.« less

Modifying an Insect Cell N-Glycan Processing Pathway Using CRISPR-Cas Technology.

PubMed

Mabashi-Asazuma, Hideaki; Kuo, Chu-Wei; Khoo, Kay-Hooi; Jarvis, Donald L

2015-10-16

Fused lobes (FDL) is an enzyme that simultaneously catalyzes a key trimming reaction and antagonizes elongation reactions in the insect N-glycan processing pathway. Accordingly, FDL function accounts, at least in part, for major differences in the N-glycosylation patterns of glycoproteins produced by insect and mammalian cells. In this study, we used the CRISPR-Cas9 system to edit the fdl gene in Drosophila melanogaster S2 cells. CRISPR-Cas9 editing produced a high frequency of site-specific nucleotide insertions and deletions, reduced the production of insect-type, paucimannosidic products (Man3GlcNAc2), and led to the production of partially elongated, mammalian-type complex N-glycans (GlcNAc2Man3GlcNAc2) in S2 cells. As CRISPR-Cas9 has not been widely used to analyze or modify protein glycosylation pathways or edit insect cell genes, these results underscore its broad utility as a tool for these purposes. Our results also confirm the key role of FDL at the major branch point distinguishing insect and mammalian N-glycan processing pathways. Finally, the new FDL-deficient S2 cell derivative produced in this study will enable future bottom-up glycoengineering efforts designed to isolate insect cell lines that can efficiently produce recombinant glycoproteins with chemically predefined oligosaccharide side-chain structures.

Quantitative correlation between the void morphology of niobium-tin wires and their irreversible critical current degradation upon mechanical loading.

PubMed

Barth, C; Seeber, B; Rack, A; Calzolaio, C; Zhai, Y; Matera, D; Senatore, C

2018-04-26

Understanding the critical current performance variation of Nb 3 Sn superconducting wires under mechanical loading is a crucial issue for the design of next generation accelerator and fusion magnets. In these applications, the mechanical properties of the conductors may become a limiting factor due to the strong electro-magnetic forces resulting from the combination of large magnets and intense magnetic fields. In particular, the presence of voids in the superconducting filament structure, which are formed during the fabrication and the reaction heat treatment, determines localized stress concentrations and possibly the formation of cracks. In this work, we demonstrate a quantitative correlation between the void morphology and the electro-mechanical limits measured on different Bronze route Nb 3 Sn wires. Hot Isostatic Pressing (HIP) prior to the reaction heat treatment is utilized to partially eliminate the voids. The wires' void distributions - with and without HIP treatment - are detected and statistically analyzed using high energy X-ray micro tomography. The stress concentration due to the shape and distribution of the voids as well as their impact on the electro-mechanical properties are determined through finite element method modeling. Finally, the results are quantitatively correlated with the experimentally determined limits of the irreversible critical current degradation upon mechanical loading.

Figure and caption for LDRD annual report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suratwala, T.

2017-10-16

Material removal rate of various optical material workpieces polished using various colloidal slurries as a function of partial charge difference. Partial charge difference is a parameter calculated from a new chemical model proposed to link the condensation reaction rate with polishing material removal rate. This chemical model can serve as a global platform to predict & design polishing processes for a wide variety of workpiece materials and slurry compositions.

Methanol partial oxidation reformer

DOEpatents

Ahmed, Shabbir; Kumar, Romesh; Krumpelt, Michael

1999-01-01

A partial oxidation reformer comprising a longitudinally extending chamber having a methanol, water and an air inlet and an outlet. An igniter mechanism is near the inlets for igniting a mixture of methanol and air, while a partial oxidation catalyst in the chamber is spaced from the inlets and converts methanol and oxygen to carbon dioxide and hydrogen. Controlling the oxygen to methanol mole ratio provides continuous slightly exothermic partial oxidation reactions of methanol and air producing hydrogen gas. The liquid is preferably injected in droplets having diameters less than 100 micrometers. The reformer is useful in a propulsion system for a vehicle which supplies a hydrogen-containing gas to the negative electrode of a fuel cell.

Methanol partial oxidation reformer

DOEpatents

Ahmed, S.; Kumar, R.; Krumpelt, M.

1999-08-17

A partial oxidation reformer is described comprising a longitudinally extending chamber having a methanol, water and an air inlet and an outlet. An igniter mechanism is near the inlets for igniting a mixture of methanol and air, while a partial oxidation catalyst in the chamber is spaced from the inlets and converts methanol and oxygen to carbon dioxide and hydrogen. Controlling the oxygen to methanol mole ratio provides continuous slightly exothermic partial oxidation reactions of methanol and air producing hydrogen gas. The liquid is preferably injected in droplets having diameters less than 100 micrometers. The reformer is useful in a propulsion system for a vehicle which supplies a hydrogen-containing gas to the negative electrode of a fuel cell. 7 figs.

Methanol partial oxidation reformer

DOEpatents

Ahmed, S.; Kumar, R.; Krumpelt, M.

1999-08-24

A partial oxidation reformer is described comprising a longitudinally extending chamber having a methanol, water and an air inlet and an outlet. An igniter mechanism is near the inlets for igniting a mixture of methanol and air, while a partial oxidation catalyst in the chamber is spaced from the inlets and converts methanol and oxygen to carbon dioxide and hydrogen. Controlling the oxygen to methanol mole ratio provides continuous slightly exothermic partial oxidation reactions of methanol and air producing hydrogen gas. The liquid is preferably injected in droplets having diameters less than 100 micrometers. The reformer is useful in a propulsion system for a vehicle which supplies a hydrogen-containing gas to the negative electrode of a fuel cell. 7 figs.

Methanol partial oxidation reformer

DOEpatents

Ahmed, Shabbir; Kumar, Romesh; Krumpelt, Michael

2001-01-01

A partial oxidation reformer comprising a longitudinally extending chamber having a methanol, water and an air inlet and an outlet. An igniter mechanism is near the inlets for igniting a mixture of methanol and air, while a partial oxidation catalyst in the chamber is spaced from the inlets and converts methanol and oxygen to carbon dioxide and hydrogen. Controlling the oxygen to methanol mole ratio provides continuous slightly exothermic partial oxidation reactions of methanol and air producing hydrogen gas. The liquid is preferably injected in droplets having diameters less than 100 micrometers. The reformer is useful in a propulsion system for a vehicle which supplies a hydrogen-containing gas to the negative electrode of a fuel cell.

Intrinsic photocatalytic assessment of reactively sputtered TiO₂ films.

PubMed

Rafieian, Damon; Driessen, Rick T; Ogieglo, Wojciech; Lammertink, Rob G H

2015-04-29

Thin TiO2 films were prepared by DC magnetron reactive sputtering at different oxygen partial pressures. Depending on the oxygen partial pressure during sputtering, a transition from metallic Ti to TiO2 was identified by spectroscopic ellipsometry. The crystalline nature of the film developed during a subsequent annealing step, resulting in thin anatase TiO2 layers, displaying photocatalytic activity. The intrinsic photocatalytic activity of the catalysts was evaluated for the degradation of methylene blue (MB) using a microfluidic reactor. A numerical model was employed to extract the intrinsic reaction rate constants. High conversion rates (90% degradation within 20 s residence time) were observed within these microreactors because of the efficient mass transport and light distribution. To evaluate the intrinsic reaction kinetics, we argue that mass transport has to be accounted for. The obtained surface reaction rate constants demonstrate very high reactivity for the sputtered TiO2 films. Only for the thinnest film, 9 nm, slightly lower kinetics were observed.

Kinetic Modeling of the Reaction Rate for Quartz and Carbon Black Pellet

NASA Astrophysics Data System (ADS)

Li, Fei; Tangstad, Merete

2018-06-01

The kinetic modeling for the carbothermal reduction reaction rate in quartz and carbon black pellets is studied at different temperatures, under varying CO partial pressures in ambient atmosphere, varying carbon contents, different quartz particle sizes, and different crucible opening areas. Carbon black is produced by the cracking of natural gas. The activation energy of the SiC-producing step was determined to be 594 kJ/mol. The averaged pre-exponential factor A obtained from 1898 K, 1923 K, and 1948 K (1625 °C, 1650 °C, and 1675 °C) is 2.62E+16 min-1. The reaction rate of the gas-solid interface factor, fix-C content ( X fix-C), temperature ( T), and CO partial pressure ( X CO) can be expressed as follows: {{d/pct}}{{{d}t}} = (1 - 0.40 × X_{{{fix} - C}}^{ - 0.86} × {pct}) × 2.62 × 10^{16} × \\exp ( { - 594000/RT} ) × (2.6 - 0.015 × X_{co} ).

A Commercial Device Involving the Breathalyzer Test Reaction.

ERIC Educational Resources Information Center

Dombrink, Kathleen J.

1996-01-01

Describes the working of Final Call, a commercially available breath analyzing device, which uses the chemical reaction involving the reduction of chromium (VI) in the orange dichromate ion to the green chromium (III) ion to detect ethyl alcohol. Presents a demonstration that simulates the use of a Final Call device. (JRH)

The e[sup [minus

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holroyd, R.A.; Schwarz, H.A.; Stradowska, E.

The rate constants for attachment of excess electrons to 1,3-butadiene (k[sub a]) and detachment from the butadiene anion (k[sub d]) in n-hexane are reported. The equilibrium constant, K[sub eq] = k[sub a]/k[sub d], increases rapidly with pressure and decreases as the temperature increases. At -7[degree]C attachment is observed at 1 bar. At high pressures the attachment rate is diffusion controlled. The activation energy for detachment is about 21 kcal/mol; detachment is facilitated by the large entropy of activation. The reaction volumes for attachment range from -181 cm[sup 3]/mol at 400 bar to-122 cm[sup 3]/mol at 1500 bar and are largelymore » attributed to the electrostriction volume of the butadiene anion ([Delta][bar V][sub el]). Values of [Delta][bar V][sub el] calculated by a model, which includes a glassy shell of solvent molecules around the ion, are in agreement with experimental reaction volumes. The analysis indicates the partial molar volume of the electron in hexane is small and probably negative. It is shown that the entropies of reaction are closely related to the partial molar volumes of reaction. 22 refs., 5 figs., 5 tabs.« less

Rule-based spatial modeling with diffusing, geometrically constrained molecules.

PubMed

Gruenert, Gerd; Ibrahim, Bashar; Lenser, Thorsten; Lohel, Maiko; Hinze, Thomas; Dittrich, Peter

2010-06-07

We suggest a new type of modeling approach for the coarse grained, particle-based spatial simulation of combinatorially complex chemical reaction systems. In our approach molecules possess a location in the reactor as well as an orientation and geometry, while the reactions are carried out according to a list of implicitly specified reaction rules. Because the reaction rules can contain patterns for molecules, a combinatorially complex or even infinitely sized reaction network can be defined. For our implementation (based on LAMMPS), we have chosen an already existing formalism (BioNetGen) for the implicit specification of the reaction network. This compatibility allows to import existing models easily, i.e., only additional geometry data files have to be provided. Our simulations show that the obtained dynamics can be fundamentally different from those simulations that use classical reaction-diffusion approaches like Partial Differential Equations or Gillespie-type spatial stochastic simulation. We show, for example, that the combination of combinatorial complexity and geometric effects leads to the emergence of complex self-assemblies and transportation phenomena happening faster than diffusion (using a model of molecular walkers on microtubules). When the mentioned classical simulation approaches are applied, these aspects of modeled systems cannot be observed without very special treatment. Further more, we show that the geometric information can even change the organizational structure of the reaction system. That is, a set of chemical species that can in principle form a stationary state in a Differential Equation formalism, is potentially unstable when geometry is considered, and vice versa. We conclude that our approach provides a new general framework filling a gap in between approaches with no or rigid spatial representation like Partial Differential Equations and specialized coarse-grained spatial simulation systems like those for DNA or virus capsid self-assembly.

Rule-based spatial modeling with diffusing, geometrically constrained molecules

PubMed Central

2010-01-01

Background We suggest a new type of modeling approach for the coarse grained, particle-based spatial simulation of combinatorially complex chemical reaction systems. In our approach molecules possess a location in the reactor as well as an orientation and geometry, while the reactions are carried out according to a list of implicitly specified reaction rules. Because the reaction rules can contain patterns for molecules, a combinatorially complex or even infinitely sized reaction network can be defined. For our implementation (based on LAMMPS), we have chosen an already existing formalism (BioNetGen) for the implicit specification of the reaction network. This compatibility allows to import existing models easily, i.e., only additional geometry data files have to be provided. Results Our simulations show that the obtained dynamics can be fundamentally different from those simulations that use classical reaction-diffusion approaches like Partial Differential Equations or Gillespie-type spatial stochastic simulation. We show, for example, that the combination of combinatorial complexity and geometric effects leads to the emergence of complex self-assemblies and transportation phenomena happening faster than diffusion (using a model of molecular walkers on microtubules). When the mentioned classical simulation approaches are applied, these aspects of modeled systems cannot be observed without very special treatment. Further more, we show that the geometric information can even change the organizational structure of the reaction system. That is, a set of chemical species that can in principle form a stationary state in a Differential Equation formalism, is potentially unstable when geometry is considered, and vice versa. Conclusions We conclude that our approach provides a new general framework filling a gap in between approaches with no or rigid spatial representation like Partial Differential Equations and specialized coarse-grained spatial simulation systems like those for DNA or virus capsid self-assembly. PMID:20529264

Monocopper active site for partial methane oxidation in Cu-exchanged 8MR zeolites

DOE PAGES

Kulkarni, Ambarish R.; Zhao, Zhi -Jian; Siahrostami, Samira; ...

2016-08-17

Direct conversion of methane to methanol using oxygen is experiencing renewed interest owing to the availability of new natural gas resources. Copper-exchanged zeolites such as mordenite and ZSM-5 have shown encouraging results, and di- and tri-copper species have been suggested as active sites. Recently, small eight-membered ring (8MR) zeolites including SSZ-13, -16, and -39 have been shown to be active for methane oxidation, but the active sites and reaction mechanisms in these 8MR zeolites are not known. In this work, we use density functional theory (DFT) calculations to systematically evaluate monocopper species as active sites for the partial methane oxidationmore » reaction in Cu-exchanged SSZ-13. On the basis of kinetic and thermodynamic arguments, we suggest that [Cu IIOH] + species in the 8MR are responsible for the experimentally observed activity. Furthermore, our results successfully explain the available spectroscopic data and experimental observations including (i) the necessity of water for methanol extraction and (ii) the effect of Si/Al ratio on the catalyst activity. Monocopper species have not yet been suggested as an active site for the partial methane oxidation reaction, and our results suggest that [Cu IIOH] + active site may provide complementary routes for methane activation in zeolites in addition to the known [Cu–O–Cu] 2+ and Cu 3O 3 motifs.« less

Extended optical model for fission

DOE PAGES

Sin, M.; Capote, R.; Herman, M. W.; ...

2016-03-07

A comprehensive formalism to calculate fission cross sections based on the extension of the optical model for fission is presented. It can be used for description of nuclear reactions on actinides featuring multi-humped fission barriers with partial absorption in the wells and direct transmission through discrete and continuum fission channels. The formalism describes the gross fluctuations observed in the fission probability due to vibrational resonances, and can be easily implemented in existing statistical reaction model codes. The extended optical model for fission is applied for neutron induced fission cross-section calculations on 234,235,238U and 239Pu targets. A triple-humped fission barrier ismore » used for 234,235U(n,f), while a double-humped fission barrier is used for 238U(n,f) and 239Pu(n,f) reactions as predicted by theoretical barrier calculations. The impact of partial damping of class-II/III states, and of direct transmission through discrete and continuum fission channels, is shown to be critical for a proper description of the measured fission cross sections for 234,235,238U(n,f) reactions. The 239Pu(n,f) reaction can be calculated in the complete damping approximation. Calculated cross sections for 235,238U(n,f) and 239Pu(n,f) reactions agree within 3% with the corresponding cross sections derived within the Neutron Standards least-squares fit of available experimental data. Lastly, the extended optical model for fission can be used for both theoretical fission studies and nuclear data evaluation.« less

Partial wetting gas-liquid segmented flow microreactor.

PubMed

Kazemi Oskooei, S Ali; Sinton, David

2010-07-07

A microfluidic reactor strategy for reducing plug-to-plug transport in gas-liquid segmented flow microfluidic reactors is presented. The segmented flow is generated in a wetting portion of the chip that transitions downstream to a partially wetting reaction channel that serves to disconnect the liquid plugs. The resulting residence time distributions show little dependence on channel length, and over 60% narrowing in residence time distribution as compared to an otherwise similar reactor. This partial wetting strategy mitigates a central limitation (plug-to-plug dispersion) while preserving the many attractive features of gas-liquid segmented flow reactors.

State-selected chemical reaction dynamics at the S matrix level - Final-state specificities of near-threshold processes at low and high energies

NASA Technical Reports Server (NTRS)

Chatfield, David C.; Truhlar, Donald G.; Schwenke, David W.

1992-01-01

State-to-state reaction probabilities are found to be highly final-state specific at state-selected threshold energies for the reactions O + H2 yield OH + H and H + H2 yield H2 + H. The study includes initial rotational states with quantum numbers 0-15, and the specificity is especially dramatic for the more highly rotationally excited reactants. The analysis is based on accurate quantum mechanical reactive scattering calculations. Final-state specificity is shown in general to increase with the rotational quantum number of the reactant diatom, and the trends are confirmed for both zero and nonzero values of the total angular momentum.

Impact of leachate composition on the advanced oxidation treatment.

PubMed

Oulego, Paula; Collado, Sergio; Laca, Adriana; Díaz, Mario

2016-01-01

Advanced oxidation processes (AOPs) are gaining importance as an alternative to the biological or physicochemical treatments for the management of leachates. In this work, it has been studied the effect of the characteristics of the leachate (content in humic acids, landfill age and degree of stabilization) on the wet oxidation process and final quality of the treated effluent. A high concentration of humic acids in the leachate had a positive effect on the COD removal because this fraction is more easily oxidizable. Additionally, it has been demonstrated that the simultaneous presence of humic acid and the intermediates generated during the oxidation process improved the degradation of this acid, since such intermediates are stronger initiators of free radicals than the humic acid itself. Similar values of COD removals (49% and 51%) and biodegradability indices (0.30 and 0.35) were observed, after 8 h of wet oxidation, for the stabilised leachate (biologically pretreated) and the raw one, respectively. Nevertheless, final colour removal was much higher for the stabilised leachate, achieving values up to 91%, whereas for the raw one only 56% removal was attained for the same reaction time. Besides, wet oxidation treatment was more efficient for the young leachate than for the old one, with final COD conversions of 60% and 37%, respectively. Eventually, a triangular "three-lump" kinetic model, which considered direct oxidation to CO2 and partial oxidation through intermediate compounds, was here proposed. Copyright © 2015 Elsevier Ltd. All rights reserved.

Thermodynamics of Aqueous Organic Sulfur Compounds: A Key to the Organic Geochemistry of Hydrothermal Systems?

NASA Technical Reports Server (NTRS)

Schulte, Mitchell; Rogers, Karyn L.; DeVincenzi, Donald L. (Technical Monitor)

2000-01-01

Hydrothermal environments are locations of varied geochemistry due to the disequilibrium between vent fluids and seawater. The disequilibrium geochemistry has been hypothesized to include reactions to synthesize organic compounds. Observations of the organic geochemistry of hydrothermal vent sites has received little attention. Experimental simulations of these environments, however, indicate that organic compounds may have difficulty forming in a purely aqueous environment. On the other hand, thiols. thioesters and disulfides have been implicated as reaction intermediates between CO or CO2 in experiments of carbon reduction in hydrothermal environments as well as in a variety of biological processes and other abiotic reactions (Wachtershauser, 1990, OLEB 20, 173; Heinen and Lauwers, 1996, OLEB 26, 13 1, Huber and Wachtershauser, 1997, Science 276, 245; Russell et al., 1998, in Thermophiles: The keys to molecular evolution and the origin of life?). The reduction of CO2 to thiols, for example, is observed using the FeS-H2S/FeS2 couple to provide the reducing power (see Schoonen et al., 1999, OLEB 29, 5). In addition, the enzyme involved in final stage of methanogenesis, coenzyme-M, is itself a thiol. Thus, organic sulfur compounds may hold the key to the organic chemistry leading to the origin of life at high temperatures. Understanding the biochemical processes of microorganisms that can live to temperatures at least as high as 113 C (Blochl et al., 1996, Extremophiles 1, 14) requires knowledge of the properties of the chemical reactions involved. In order to assess the role of aqueous organic sulfur compounds in hydrothermal organic geochemistry, we have been attempting to determine their thermodynamic properties. We have culled the literature to obtain the properties of organic sulfur compounds. We are able to calculate a number of essential properties, such as free energies of formation, from solubility data available in the literature together with standard properties of organic sulfur gases. However, a number of the properties for aqueous organic sulfur compounds have not been experimentally determined. Furthermore, most of thermodynamic data that are available are for 25 C and 1 bar. In order to determine reaction properties to temperatures and pressures appropriate to the hydrothermal conditions in which thermophilic organisms actually live, we use equations of state developed by Helgeson and co-workers (Helgeson et al., 1981, AJS 281, 1249). A key piece of information needed to go up in temperature is the partial molal heat capacity, which is one of the properties for which experimental data are unavailable for nearly all organic sulfur compounds. We have used correlation methods to determine the partial molal heat capacities and volumes of many organic solutes. These estimates allow us to asses the role of organic sulfur compounds during the reduction of carbon in hydrothermal settings. We will present these data, along with examples of the thermodynamic properties of reactions involving aqueous organic sulfur compounds.

Dehydration of diasporite to corundite in nature and experiment

NASA Astrophysics Data System (ADS)

Feenstra, A.; Wunder, B.

2002-02-01

The diasporite-corundite rock transformation, which releases 6 8 wt% H2O in an average metabauxite, was studied experimentally. The results are compared with petrological observations on the island of Naxos (Greece), where the transformation occurred in metakarst bauxites during prograde regional metamorphism. Dehydration experiments were started with fine-grained natural diasporite embedded in marble. The samples were first annealed in the diaspore stability field, then slowly brought to the final pressure-temperature (P-T) conditions in the corundum field and kept there five to seven days. Overstepping the diaspore-corundum equilibrium by ˜30 °C at 8 kbar resulted in partial dehydration of diaspore. As with the corundum-in isograd on Naxos, the corundum grew preferentially along the bauxite-marble contact. Experiments at 17 40 kbar with T oversteps of 40 150 °C resulted in complete diaspore breakdown. A high-porosity zone containing corundum and silicates developed along the bauxite-marble boundary, resulting from the solid volume decreases associated with the diaspore-corundum and decarbonation reactions. In nature, the marble similarly behaved as a barrier for liberated fluid, as indicated by coarse corundum- chloritoid segregations along metabauxite rims. In the 30 40 kbar experiments, the porous contact zone acted as fluid pathway, allowing partial dissolution of metabauxite. This demonstrates pronounced Al, Fe, and Ti mobility at high P and T of 600 800 °C.

Optimization of Maillard Reaction between Glucosamine and Other Precursors by Measuring Browning with a Spectrophotometer.

PubMed

Ogutu, Benrick; Kim, Ye-Joo; Kim, Dae-Wook; Oh, Sang-Chul; Hong, Dong-Lee; Lee, Yang-Bong

2017-09-01

The individual Maillard reactions of glucose, glucosamine, cyclohexylamine, and benzylamine were studied at a fixed temperature of 120°C under different durations by monitoring the absorbance of the final products at 425 nm. Glucosamine was the most individually reactive compound, whereas the reactions of glucose, cyclohexylamine, and benzylamine were not significantly different from each other. Maillard reactions of reaction mixtures consisting of glucosamine-cyclohexylamine, glucosamine-benzylamine, glucose-cyclohexylamine, and glucose-benzylamine were also studied using different concentration ratios under different durations at a fixed temperature of 120°C and pH 9. Maillard reactions in the pairs involving glucosamine were observed to be more intense than those of the pairs involving glucose. Finally, with respect to the concentration ratios, it was observed that in most instances, optimal activity was realized, when the reaction mixtures were in the ratio of 1:1.

Optimization of Maillard Reaction between Glucosamine and Other Precursors by Measuring Browning with a Spectrophotometer

PubMed Central

Ogutu, Benrick; Kim, Ye-Joo; Kim, Dae-Wook; Oh, Sang-Chul; Hong, Dong-Lee; Lee, Yang-Bong

2017-01-01

The individual Maillard reactions of glucose, glucosamine, cyclohexylamine, and benzylamine were studied at a fixed temperature of 120°C under different durations by monitoring the absorbance of the final products at 425 nm. Glucosamine was the most individually reactive compound, whereas the reactions of glucose, cyclohexylamine, and benzylamine were not significantly different from each other. Maillard reactions of reaction mixtures consisting of glucosamine-cyclohexylamine, glucosamine-benzylamine, glucose-cyclohexylamine, and glucose-benzylamine were also studied using different concentration ratios under different durations at a fixed temperature of 120°C and pH 9. Maillard reactions in the pairs involving glucosamine were observed to be more intense than those of the pairs involving glucose. Finally, with respect to the concentration ratios, it was observed that in most instances, optimal activity was realized, when the reaction mixtures were in the ratio of 1:1. PMID:29043219

Zircon Carburation Studies as Intermediate Stage in the Zirconium Fabrication; ESTUDIOS ENCAMINADOS A LA CARBURACTION DEL CIRON COMO ETAPA INTERMEDIA EN LA OBTENCION DE CIRCONIO

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huertas, V.A.; Gonzalez, L.S.; Lopez, M.

1963-01-01

Zirconium carbide and carbonitride mixtures were obtained by Kroll's method. Reaction products were identified by micrography and x-ray diffraction analysis. The optimum graphite content in the initial charge for the carburization reaction was studied. Zirconium, silicon, and carbon content in the final product was controlled as a function of current in the furnace and reaction time. Further chlorination of the final product was performed successfully. (auth)

Molding cork sheets to complex shapes

NASA Technical Reports Server (NTRS)

Sharpe, M. H.; Simpson, W. G.; Walker, H. M.

1977-01-01

Partially cured cork sheet is easily formed to complex shapes and then final-cured. Temperature and pressure levels required for process depend upon resin system used and final density and strength desired. Sheet can be bonded to surface during final cure, or can be first-formed in mold and bonded to surface in separate step.

Final Report for''Numerical Methods and Studies of High-Speed Reactive and Non-Reactive Flows''

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schwendeman, D W

2002-11-20

The work carried out under this subcontract involved the development and use of an adaptive numerical method for the accurate calculation of high-speed reactive flows on overlapping grids. The flow is modeled by the reactive Euler equations with an assumed equation of state and with various reaction rate models. A numerical method has been developed to solve the nonlinear hyperbolic partial differential equations in the model. The method uses an unsplit, shock-capturing scheme, and uses a Godunov-type scheme to compute fluxes and a Runge-Kutta error control scheme to compute the source term modeling the chemical reactions. An adaptive mesh refinementmore » (AMR) scheme has been implemented in order to locally increase grid resolution. The numerical method uses composite overlapping grids to handle complex flow geometries. The code is part of the ''Overture-OverBlown'' framework of object-oriented codes [1, 2], and the development has occurred in close collaboration with Bill Henshaw and David Brown, and other members of the Overture team within CASC. During the period of this subcontract, a number of tasks were accomplished, including: (1) an extension of the numerical method to handle ''ignition and grow'' reaction models and a JWL equations of state; (2) an improvement in the efficiency of the AMR scheme and the error estimator; (3) an addition of a scheme of numerical dissipation designed to suppress numerical oscillations/instabilities near expanding detonations and along grid overlaps; and (4) an exploration of the evolution to detonation in an annulus and of detonation failure in an expanding channel.« less

Correlations of π N partial waves for multireaction analyses

DOE PAGES

Doring, M.; Revier, J.; Ronchen, D.; ...

2016-06-15

In the search for missing baryonic resonances, many analyses include data from a variety of pion- and photon-induced reactions. For elastic πN scattering, however, usually the partial waves of the SAID (Scattering Analysis Interactive Database) or other groups are fitted, instead of data. We provide the partial-wave covariance matrices needed to perform correlated χ 2 fits, in which the obtained χ 2 equals the actual χ 2 up to nonlinear and normalization corrections. For any analysis relying on partial waves extracted from elastic pion scattering, this is a prerequisite to assess the significance of resonance signals and to assign anymore » uncertainty on results. Lastly, the influence of systematic errors is also considered.« less

Investigation of reactions in a fluidized bed reactor during chemical looping combustion of coal/steam with copper oxide-iron oxide-alumina oxygen carrier

DOE Office of Scientific and Technical Information (OSTI.GOV)

Siriwardane, Ranjani; Benincosa, William; Riley, Jarrett

This paper presents data on conversion of two different coals with a chemical looping oxygen carrier, CuO-Fe 2O 3-alumina, and over a range of conditions including steam and various levels of reduction of the oxygen carrier. Reactions of coal/steam/CuO-Fe 2O 3-alumina oxygen carrier and coal/steam/partially reduced CuO-Fe 2O 3-alumina oxygen carrier were investigated with Wyodak coal and Illinois #6 coal in a fluidized bed reactor. Temperature programmed reaction studies indicated that the oxygen carrier enhanced the steam gasification/combustion rates of both coals. Rates of gasification/combustion were higher with Wyodak coal (sub bituminous) than that with Illinois #6 coal (bituminous). Inmore » addition to the increase in reaction rates, the total moles of carbon that were gasified and combusted from coal/steam increased in the presence of the oxygen carrier. The reduced oxygen carrier promoted the water-gas shift reaction when reacted with synthesis gas in the presence of steam, but the reverse water gas shift reaction was observed when steam was not present. The partially reduced oxygen carrier enhanced the production of H 2 from coal/steam, which was different from the observations with un-reduced oxygen carrier. Water splitting reaction to produce H 2 was also observed with the reduced oxygen carrier. CuO-Fe 2O 3-alumina reacted with coal during the temperature ramp to 850 °C even in the absence of steam due to the chemical-looping oxygen uncoupling (CLOU) reaction. Here, the fourier transform infra-red (FTIR) analysis indicated the presence of volatile aromatics during the temperature ramp and these may have also contributed to the reactions with the oxygen carrier in the absence of steam. Increasing steam concentration had a negative effect on the CLOU reaction.« less

Investigation of reactions in a fluidized bed reactor during chemical looping combustion of coal/steam with copper oxide-iron oxide-alumina oxygen carrier

DOE PAGES

Siriwardane, Ranjani; Benincosa, William; Riley, Jarrett; ...

2016-10-06

This paper presents data on conversion of two different coals with a chemical looping oxygen carrier, CuO-Fe 2O 3-alumina, and over a range of conditions including steam and various levels of reduction of the oxygen carrier. Reactions of coal/steam/CuO-Fe 2O 3-alumina oxygen carrier and coal/steam/partially reduced CuO-Fe 2O 3-alumina oxygen carrier were investigated with Wyodak coal and Illinois #6 coal in a fluidized bed reactor. Temperature programmed reaction studies indicated that the oxygen carrier enhanced the steam gasification/combustion rates of both coals. Rates of gasification/combustion were higher with Wyodak coal (sub bituminous) than that with Illinois #6 coal (bituminous). Inmore » addition to the increase in reaction rates, the total moles of carbon that were gasified and combusted from coal/steam increased in the presence of the oxygen carrier. The reduced oxygen carrier promoted the water-gas shift reaction when reacted with synthesis gas in the presence of steam, but the reverse water gas shift reaction was observed when steam was not present. The partially reduced oxygen carrier enhanced the production of H 2 from coal/steam, which was different from the observations with un-reduced oxygen carrier. Water splitting reaction to produce H 2 was also observed with the reduced oxygen carrier. CuO-Fe 2O 3-alumina reacted with coal during the temperature ramp to 850 °C even in the absence of steam due to the chemical-looping oxygen uncoupling (CLOU) reaction. Here, the fourier transform infra-red (FTIR) analysis indicated the presence of volatile aromatics during the temperature ramp and these may have also contributed to the reactions with the oxygen carrier in the absence of steam. Increasing steam concentration had a negative effect on the CLOU reaction.« less

Characterising Complex Enzyme Reaction Data

PubMed Central

Rahman, Syed Asad; Thornton, Janet M.

2016-01-01

The relationship between enzyme-catalysed reactions and the Enzyme Commission (EC) number, the widely accepted classification scheme used to characterise enzyme activity, is complex and with the rapid increase in our knowledge of the reactions catalysed by enzymes needs revisiting. We present a manual and computational analysis to investigate this complexity and found that almost one-third of all known EC numbers are linked to more than one reaction in the secondary reaction databases (e.g., KEGG). Although this complexity is often resolved by defining generic, alternative and partial reactions, we have also found individual EC numbers with more than one reaction catalysing different types of bond changes. This analysis adds a new dimension to our understanding of enzyme function and might be useful for the accurate annotation of the function of enzymes and to study the changes in enzyme function during evolution. PMID:26840640

Kinetic modeling of ethane pyrolysis at high conversion.

PubMed

Xu, Chen; Al Shoaibi, Ahmed Sultan; Wang, Chenguang; Carstensen, Hans-Heinrich; Dean, Anthony M

2011-09-29

The primary objective of this study is to develop an improved first-principle-based mechanism that describes the molecular weight growth kinetics observed during ethane pyrolysis. A proper characterization of the kinetics of ethane pyrolysis is a prerequisite for any analysis of hydrocarbon pyrolysis and oxidation. Flow reactor experiments were performed with ~50/50 ethane/nitrogen mixtures with temperatures ranging from 550 to 850 °C at an absolute pressure of ~0.8 atm and a residence time of ~5 s. These conditions result in ethane conversions ranging from virtually no reaction to ~90%. Comparisons of predictions using our original mechanism to these data yielded very satisfactory results in terms of the temperature dependence of ethane conversion and prediction of the major products ethylene and hydrogen. However, there were discrepancies in some of the minor species concentrations that are involved in the molecular weight growth kinetics. We performed a series of CBS-QB3 analyses for the C(3)H(7), C(4)H(7), and C(4)H(9) potential energy surfaces to better characterize the radical addition reactions that lead to molecular weight growth. We also extended a published C(6)H(9) PES to include addition of vinyl to butadiene. The results were then used to calculate pressure-dependent rate constants for the multiple reaction pathways of these addition reactions. Inclusion of the unadjusted rate constants resulting from these analyses in the mechanism significantly improved the description of several of the species involved in molecular weight growth kinetics. We compare the predictions of this improved model to those obtained with a consensus model recently published as well as to ethane steam cracking data. We find that a particularly important reaction is that of vinyl addition to butadiene. Another important observation is that several radical addition reactions are partially equilibrated. Not only does this mean that reliable thermodynamic parameters are essential for an accurate model, but also that the reaction set describing molecular weight growth chemistry must include a final product that is sufficiently stable to shift the equilibrium toward this product despite the decrease in entropy that accompanies molecular weight growth. Another reaction, H addition to olefins, was found to inhibit molecular weight growth by leading to the production of a lower olefin plus methyl radicals.

Quasi-classical trajectory study of the role of vibrational and translational energy in the Cl(2P) + NH3 reaction.

PubMed

Monge-Palacios, M; Corchado, J C; Espinosa-Garcia, J

2012-05-28

A detailed state-to-state dynamics study was performed to analyze the effects of vibrational excitation and translational energy on the dynamics of the Cl((2)P) + NH(3)(v) gas-phase reaction, effects which are connected to such issues as mode selectivity and Polanyi's rules. This reaction evolves along two deep wells in the entry and exit channels. At low and high collision energies quasi-classical trajectory calculations were performed on an analytical potential energy surface previously developed by our group, together with a simplified model surface in which the reactant well is removed to analyze the influence of this well. While at high energy the independent vibrational excitation of all NH(3)(v) modes increases the reactivity by a factor ≈1.1-2.9 with respect to the vibrational ground-state, at low energy the opposite behaviour is found (factor ≈ 0.4-0.9). However, when the simplified model surface is used at low energy the independent vibrational excitation of all NH(3)(v) modes increases the reactivity, showing that the behaviour at low energies is a direct consequence of the existence of the reactant well. Moreover, we find that this reaction exhibits negligible mode selectivity, first because the independent excitation of the N-H symmetric and asymmetric stretch modes, which lie within 200 cm(-1) of each other, leads to reactions with similar reaction probabilities, and second because the vibrational excitation of the reactive N-H stretch mode is only partially retained in the products. For this "late transition-state" reaction, we also find that vibrational energy is more effective in driving the reaction than an equivalent amount of energy in translation, consistent with an extension of Polanyi's rules. Finally, we find that the non-reactive events, Cl((2)P)+NH(3)(v) → Cl((2)P) + NH(3)(v'), lead to a great number of populated vibrational states in the NH(3)(v') product, even starting from the NH(3)(v = 0) vibrational ground state at low energies, which is unphysical in a quantum world. This result is interpreted on the basis of non-conservation of the ZPE per mode.

Ingestion of partially hydrolyzed whey protein suppresses epicutaneous sensitization to β-lactoglobulin in mice.

PubMed

Matsubara, Takeshi; Iwamoto, Hiroshi; Nakazato, Yuki; Okamoto, Tomoyuki; Ehara, Tatsuya; Izumi, Hirohisa; Takeda, Yasuhiro

2018-03-08

Epicutaneous sensitization to food allergens can occur through defective skin barriers. However, the relationship between oral tolerance and epicutaneous sensitization remains to be elucidated. We aimed to determine whether prior oral exposure to whey proteins or their hydrolysates prevents epicutaneous sensitization and subsequent food-allergic reaction to the whey protein, β-lactoglobulin (β-LG), and investigated the underlying mechanisms. BALB/c mice were given whey protein concentrate (WPC), two kinds of partial whey protein hydrolysate (PWH1 or PWH2), or extensive whey protein hydrolysate (EWH) in drinking water for 21 days. The mice were then epicutaneously sensitized with β-LG on tape-stripped skin. Sensitization was assessed by basophil activation tests and by measuring the level of serum β-LG-specific antibodies and cytokines secreted from β-LG-restimulated spleen and mesenteric lymph node (MLN) cells. Development of an allergic reaction was assessed by monitoring body temperature and by measuring mast cell protease-1 level in plasma after the β-LG oral challenge. Activated T-cell population among β-LG-restimulated MLN cells was also analyzed. In mice fed with WPC, PWH1, or PWH2, sensitization and the development of an allergic reaction were totally reduced. The acceleration of cytokine release from the spleen and MLN cells or T-cell activation was not evident after β-LG restimulation. In EWH-fed mice, a suppressive effect, though milder than that in WPC-, PWH1-, or PWH2-fed mice, was observed during the development of the allergic reaction. Prior oral exposure to partially hydrolyzed whey protein prevents epicutaneous sensitization and subsequent allergic response to β-LG in mice. © 2018 EAACI and John Wiley and Sons A/S. Published by John Wiley and Sons Ltd.

Synchronization of Reaction-Diffusion Neural Networks With Dirichlet Boundary Conditions and Infinite Delays.

PubMed

Sheng, Yin; Zhang, Hao; Zeng, Zhigang

2017-10-01

This paper is concerned with synchronization for a class of reaction-diffusion neural networks with Dirichlet boundary conditions and infinite discrete time-varying delays. By utilizing theories of partial differential equations, Green's formula, inequality techniques, and the concept of comparison, algebraic criteria are presented to guarantee master-slave synchronization of the underlying reaction-diffusion neural networks via a designed controller. Additionally, sufficient conditions on exponential synchronization of reaction-diffusion neural networks with finite time-varying delays are established. The proposed criteria herein enhance and generalize some published ones. Three numerical examples are presented to substantiate the validity and merits of the obtained theoretical results.

Dehydration-driven topotaxy in subduction zones

NASA Astrophysics Data System (ADS)

Padrón-Navarta, José Alberto; Tommasi, Andréa; Garrido, Carlos J.

2014-05-01

Mineral replacement reactions play a fundamental role in the chemistry and the strength of the lithosphere. When externally or internally derived fluids are present, interface-coupled dissolution-precipitation is the driving mechanism for such reactions [1]. One of the microstructural features of this process is a 3D arrangement of crystallographic axes across internal interfaces (topotaxy) between reactant and product phases. Dehydration reactions are a special case of mineral replacement reaction that generates a transient fluid-filled porosity. Among others, the dehydration serpentinite is of special relevance in subduction zones because of the amount of fluids involved (potentially up to 13 wt.%). Two topotatic relationships between olivine and antigorite (the serpentine mineral stable at high temperature and pressure) have been reported in partially hydrated mantle wedge xenoliths [2]. Therefore, if precursor antigorite serpentine has a strong crystallographic preferred orientation (CPO) its dehydration might result in prograde peridotite with a strong inherited CPO. However for predicting the importance of topotactic reactions for seismic anisotropy of subduction zones we also need to consider the crystallization orthopyroxene + chlorite in the prograde reaction and, more importantly, the fact that this dehydration reaction produces a transient porosity of ca. 20 % vol. that results in local fluctuations of strain during compaction and fluid migration. We address this issue by a microstructural comparison between the CPO developed in olivine, orthopyroxene and chlorite during high-pressure antigorite dehydration in piston cylinder experiments (at 750ºC and 20 kbar and 1000ºC and 30 kbar, 168 h) and that recorded in natural samples (Cerro del Almirez, Betic Cordillera, Spain). Experimentally developed CPOs are strong. Prograde minerals show a significant inheritance of the former antigorite foliation. Topotactic relations are dominated by (001)atg//(100)ol// (100)opx//(001)chl. The relation [010]atg// [001]ol //[001]opx can also be inferred but it is weaker. Similar topotactic relations are observed in the Cerro del Almirez samples, but the CPOs are weaker and more complex. The complexity arises from constant interfacial angles and systematic low-index interfacial contacts between orthopyroxene-olivine-chlorite (e.g. (001)chl // (100)opx). As a consequence the inheritance from the antigorite serpentinite is partially obliterated. Compaction-related microstructural features are also present including: (1) smooth bending of the former foliation and diffuse olivine veinlets perpendicular to it, (2) gradual crystallographic misorientation (up to 15º) of prismatic enstatite due to buckling, (3) localized orthoenstatite(Pbca)/low clinoenstatite (P21/c) inversion, and (4) brittle fracturing of prismatic enstatite wrapped by plastically deformed chlorite. These observations suggest that topotactic crystrallographic relations are dominant in undrained systems, but that the mechanisms allowing for compaction and fluid draining significantly affect the final texture in drained systems. Because the second case prevails in subduction zones, compaction mechanisms need to be better understood for modelling the development of CPOs after foliated protoliths in the slab and the mantle wedge. [1] Putnis, A., 2009. Reviews in Mineralogy and Geochemistry 70, 87-124. [2] Boudier, F., et al. 2010 J. Petrology 51, 495-512.

A comparison of total reaction cross section models used in particle and heavy ion transport codes

NASA Astrophysics Data System (ADS)

Sihver, Lembit; Lantz, M.; Takechi, M.; Kohama, A.; Ferrari, A.; Cerutti, F.; Sato, T.

To be able to calculate the nucleon-nucleus and nucleus-nucleus total reaction cross sections with precision is very important for studies of basic nuclear properties, e.g. nuclear structure. This is also of importance for particle and heavy ion transport calculations because, in all particle and heavy ion transport codes, the probability function that a projectile particle will collide within a certain distance x in the matter depends on the total reaction cross sections. Furthermore, the total reaction cross sections will also scale the calculated partial fragmentation cross sections. It is therefore crucial that accurate total reaction cross section models are used in the transport calculations. In this paper, different models for calculating nucleon-nucleus and nucleus-nucleus total reaction cross sections are compared and discussed.

Transport—Reaction process in the reaction of flue gas desulfurization

NASA Astrophysics Data System (ADS)

Yan, Yan; Peng, Xiaofeng; Lee, Duu Jong

2000-12-01

A theoretical investigation was conducted to study the transport-reaction process in the spray-drying flue gas desulfurization. A transport-reaction model of single particle was proposed, which considered the water evaporation from the surface of droplet and the reaction at the same time. Based on this model, the reaction rate and the absorbent utilization can be calculated. The most appropriate particle radius and the initial absorbent concentration can be deduced through comparing the wet lifetime with the residence time, the result shows in the case that the partial pressure of vapor in the bulk flue gas is 2000Pa, the optimum initial radius and absorbent concentration are 210 310 µ m and 23% respectively. The model can supply the optimum parameters for semi-dry FGD system designed.

Evaluation of partial depth pavement repairs on routes heavily traveled by Amish horse and buggies : phase 1 : final report.

DOT National Transportation Integrated Search

2017-02-01

This report summarizes Phase 1 research work that was completed to: 1-document Ohio Department of Transportation (ODOT) : current practices for partial depth repairs performed on roadways with and without Amish buggy traffic, 2- identify and evaluate...

21 CFR 601.27 - Pediatric studies.

Code of Federal Regulations, 2010 CFR

2010-04-01

... action on waiver. FDA shall grant a full or partial waiver, as appropriate, if the agency finds that... treatment-limiting drug reaction; documented enhancement of compliance; or evidence of safety and...

Application of Polarization in Particle Reactions.

NASA Astrophysics Data System (ADS)

Arash, Firooz

In this dissertation we have utilized polarization phenomena in particle reactions to study the revealing features of the reaction. First, it is shown that it is impossible to design a non-dynamical null-experiment to test the time-reversal invariant. Second, the optimal formalism representation is used to determine proton-proton elastic scattering amplitudes at 579 MeV and 800 MeV. It is shown that, despite an extensive set of data at 579 MeV, the resulting amplitudes have a four-fold ambiguity. At 800 MeV, however, we managed to obtain a unique solution. Thirdly, the polarization structure of two-body reaction in a collinear configuration is investigated, and it is demonstrated that the structure becomes much simpler than it was for the general configuration. It is shown that in a collinear reaction all observables in which only one particle is polarized vanish. The results of this study are also applicable to all models in which helicity conservation holds, since they are formally identical with collinear reactions. Fourthly, an amplitude test is conducted to search for dibaryon resonances in p-p elastic scattering and it is found that at the energies around 800 MeV there is no evidence for any singlet partial wave state resonances. There exist, however, some tantalizing subliminal evidence for ('3)F(,3) resonance. This method is also applied for pion-deutron elastic scattering to pin point the effect of a dibaryon resonance. We have also given a practical guideline to carry out a complete set of experiments toward the reconstruction of pion-deutron scattering amplitudes. Fifthly, evidence for the preeminence of one-particle-exchange mechanism is p-p elastic scattering is also examined in the 300 MeV - 6 GeV/c range. Finally, a phenomenological model is developed to explain a striking feature of p-p scattering amplitudes pertaining to the amplitudes being either purely real or purely imaginary, and having three amplitudes almost equal in magnitudes and three times smaller than one amplitude in magnitude. This feature is extended to (pi)('+)p and k('+)p elastic scattering where spin flip and spin non -flip amplitudes appear to be equal in magnitude.

Partial polarization: a comprehensive student exercise

NASA Astrophysics Data System (ADS)

Topasna, Gregory A.; Topasna, Daniela M.

2015-10-01

We present a comprehensive student exercise in partial polarization. Students are first introduced to the concept of partial polarization using Fresnel Equations. Next, MATHCAD is used to compute and graph the reflectance for dielectrics materials. The students then design and construct a simple, easy to use collimated light source for their experiment, which is performed on an optical breadboard using optical components typically found in an optics lab above the introductory level. The students obtain reflection data that is compared with their model by a nonlinear least square fit using EXCEL. Sources of error and uncertainty are discussed and students present a final written report. In this one exercise students learn how an experiment is constructed "from the ground up". They gain practical experience on data modeling and analysis, working with optical equipment, machining and construction, and preparing a final presentation.

Ion-atom charge-transfer reactions and a hot intercloud medium. [in interstellar space

NASA Technical Reports Server (NTRS)

Steigman, G.

1975-01-01

An investigation is conducted concerning the ionization equilibrium of carbon in a hot intercloud medium (ICM), taking into account various charge-transfer reactions. Attention is given to problems related to observations of carbon along the lines of sight to several unreddened stars. It is pointed out that the observed underabundance of C III and overabundance of C I can be consistent with the presence of a hot, partially ionized ICM, provided that two of the charge-transfer reactions considered are rapid at thermal energies.

A Single-Unit Design Structure and Gender Differences in the Swimming World Championships

PubMed Central

Pushkar, Svetlana; Issurin, Vladimir B.; Verbitsky, Oleg

2014-01-01

Four 50 meter male/female finals - the freestyle, butterfly, breaststroke, and backstroke - swum during individual events at the Swimming World Championships (SWCs) can be defined in four clusters. The aim of the present study was to use a single-unit design structure, in which the swimmer was defined at only one scale, to evaluate gender differences in start reaction times among elite swimmers in 50 m events. The top six male and female swimmers in the finals of four swimming stroke final events in six SWCs were analyzed. An unpaired t-test was used. The p-values were evaluated using Neo-Fisherian significance assessments (Hurlbert and Lombardi, 2012). For the freestyle, gender differences in the start reaction times were positively identified for five of the six SWCs. For the backstroke, gender differences in the start reaction times could be dismissed for five of the six SWCs. For both the butterfly and breaststroke, gender differences in the start reaction times yielded inconsistent statistical differences. Pooling all swimmers together (df = 286) showed that an overall gender difference in the start reaction times could be positively identified: p = 0.00004. The contrast between the gender differences in start reaction times between the freestyle and backstroke may be associated with different types of gender adaptations to swimming performances. When the natural groupings of swimming stroke final events were ignored, sacrificial pseudoreplication occurred, which may lead to erroneous statistical differences. PMID:25414754

Analytical solutions to time-fractional partial differential equations in a two-dimensional multilayer annulus

NASA Astrophysics Data System (ADS)

Chen, Shanzhen; Jiang, Xiaoyun

2012-08-01

In this paper, analytical solutions to time-fractional partial differential equations in a multi-layer annulus are presented. The final solutions are obtained in terms of Mittag-Leffler function by using the finite integral transform technique and Laplace transform technique. In addition, the classical diffusion equation (α=1), the Helmholtz equation (α→0) and the wave equation (α=2) are discussed as special cases. Finally, an illustrative example problem for the three-layer semi-circular annular region is solved and numerical results are presented graphically for various kind of order of fractional derivative.

21 CFR 314.55 - Pediatric use information.

Code of Federal Regulations, 2010 CFR

2010-04-01

... group have failed. (4) FDA action on waiver. FDA shall grant a full or partial waiver, as appropriate... of disease, elimination or substantial reduction of a treatment-limiting drug reaction, documented...

Vibrations At Surfaces During Heterogeneous Catalytic Reactions

NASA Astrophysics Data System (ADS)

Aragno, A.; Basini, Luca; Marchionna, M.; Raffaelli, A.

1989-12-01

FTIR spectroscopies can be used in a wide range of temperature and pressure conditions to investigate on the chemistry and the physics of heterogeneous catalytic reactions. In this paper we have shortly discussed the spectroscopic results obtained during the study of two different reactions; the skeletal isomerization of 1-butene to obtain 2-methylpropene and the surface aggregation and fragmentation of rhodium carbonyl complexes during thermal treatments in N2, H2, CO, CH4 atmospheres. In the first case high temperature proton tran-sfer reactions are proposed to be responsible for the skeletal isomerization reaction. In the second case our experiments have shown a partial reversibility of the nucleation processes at the surfaces and revealed a low temperature reactivity of methane on rhodium car-bonyl surface complexes.

Kaon pair production in pp, pd and dd collisions at COSY

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hartmann, M.; Dzyuba, A.; Keshelashvili, I.

2010-08-05

The near-threshold production of kaon-pairs has been investigated in proton-proton, proton-deuteron and deuteron-deuteron collisions at the Cooler Synchrotron COSY. The excitation function for the pp{yields}ppK{sup +}K{sup -} reaction and the invariant K{sup -}p, K{sup -}pp, and K{sup +}K{sup -} mass distributions indicate the presence of both K{sup -}p and K{sup +}K{sup -} final state interactions. Analogous final-state interactions of antikaons with deuterons has been found in the pp{yields}dK{sup +}K{sup 0}-bar reaction as well as in the pn{yields}dK{sup +}K{sup -} reaction, measured in the quasi-free pd{yields}p{sub sp}dK{sup +}K{sup -} process with a 'spectator' proton (p{sub sp}). The existing COSY data onmore » the pd{yields}{sup 3}HeK{sup +}K{sup -} reaction are not yet sufficient to study the K{sup -3}He and K{sup +}K{sup -} final state interactions. A very small total cross section was found for the dd{yields}{sup 4}HeK{sup +}K{sup -} reaction.« less

Symmetry and the geometric phase in ultracold hydrogen-exchange reactions

NASA Astrophysics Data System (ADS)

Croft, J. F. E.; Hazra, J.; Balakrishnan, N.; Kendrick, B. K.

2017-08-01

Quantum reactive scattering calculations are reported for the ultracold hydrogen-exchange reaction and its non-reactive atom-exchange isotopic counterparts, proceeding from excited rotational states. It is shown that while the geometric phase (GP) does not necessarily control the reaction to all final states, one can always find final states where it does. For the isotopic counterpart reactions, these states can be used to make a measurement of the GP effect by separately measuring the even and odd symmetry contributions, which experimentally requires nuclear-spin final-state resolution. This follows from symmetry considerations that make the even and odd identical-particle exchange symmetry wavefunctions which include the GP locally equivalent to the opposite symmetry wavefunctions which do not. It is shown how this equivalence can be used to define a constant which quantifies the GP effect and can be obtained solely from experimentally observable rates. This equivalence reflects the important role that discrete symmetries play in ultracold chemistry and highlights the key role that ultracold reactions can play in understanding fundamental aspects of chemical reactivity more generally.

Polarization effects in the reactions p + 3 He → π+ + 4 He, π+ + 4 He → p + 3 He and quantum character of spin correlations in the final (p, 3 He) system

NASA Astrophysics Data System (ADS)

Lyuboshitz, Valery V.; Lyuboshitz, Vladimir L.

2017-12-01

The general consequences of T invariance for the direct and inverse binary reactions a + b → c + d, c + d → a + b with spin-1/2 particles a, b and unpolarized particles c, d are considered. Using the formalism of helicity amplitudes, the polarization effects are studied in the reaction p + 3 He → π+ + 4 He and in the inverse process π+ + 4 He → p + 3 He. It is shown that in the reaction π + + 4 He → p + 3 He the spins of the final proton and 3 He nucleus are strongly correlated. A structural expression through helicity amplitudes, corresponding to arbitrary emission angles, is obtained for the correlation tensor. It is established that in the reaction π + + 4 He → p + 3 He one of the “classical” incoherence inequalities of the Bell type for diagonal components of the correlation tensor is necessarily violated and, thus, the spin correlations of the final particles have the strongly pronounced quantum character.

Analytical solutions for sequentially coupled one-dimensional reactive transport problems Part I: Mathematical derivations

NASA Astrophysics Data System (ADS)

Srinivasan, V.; Clement, T. P.

2008-02-01

Multi-species reactive transport equations coupled through sorption and sequential first-order reactions are commonly used to model sites contaminated with radioactive wastes, chlorinated solvents and nitrogenous species. Although researchers have been attempting to solve various forms of these reactive transport equations for over 50 years, a general closed-form analytical solution to this problem is not available in the published literature. In Part I of this two-part article, we derive a closed-form analytical solution to this problem for spatially-varying initial conditions. The proposed solution procedure employs a combination of Laplace and linear transform methods to uncouple and solve the system of partial differential equations. Two distinct solutions are derived for Dirichlet and Cauchy boundary conditions each with Bateman-type source terms. We organize and present the final solutions in a common format that represents the solutions to both boundary conditions. In addition, we provide the mathematical concepts for deriving the solution within a generic framework that can be used for solving similar transport problems.

Final Report of the Project "From the finite element method to the virtual element method"

DOE Office of Scientific and Technical Information (OSTI.GOV)

Manzini, Gianmarco; Gyrya, Vitaliy

The Finite Element Method (FEM) is a powerful numerical tool that is being used in a large number of engineering applications. The FEM is constructed on triangular/tetrahedral and quadrilateral/hexahedral meshes. Extending the FEM to general polygonal/polyhedral meshes in straightforward way turns out to be extremely difficult and leads to very complex and computationally expensive schemes. The reason for this failure is that the construction of the basis functions on elements with a very general shape is a non-trivial and complex task. In this project we developed a new family of numerical methods, dubbed the Virtual Element Method (VEM) for themore » numerical approximation of partial differential equations (PDE) of elliptic type suitable to polygonal and polyhedral unstructured meshes. We successfully formulated, implemented and tested these methods and studied both theoretically and numerically their stability, robustness and accuracy for diffusion problems, convection-reaction-diffusion problems, the Stokes equations and the biharmonic equations.« less

On the global well-posedness theory for a class of PDE models for criminal activity

NASA Astrophysics Data System (ADS)

Rodríguez, N.

2013-10-01

We study a class of ‘reaction-advection-diffusion’ system of partial differential equations, which can be taken as basic models for criminal activity. This class of models are based on routine activity theory and other theories, such as the ‘repeat and near-repeat victimization effect’ and were first introduced in Short et al. (2008) [11]. In these models the criminal density is advected by a velocity field that depends on a scalar field, which measures the appeal to commit a crime. We refer to this scalar field as the attractiveness field. We prove local well-posedness of solutions for the general class of models. Furthermore, we prove global well-posedness of solutions to a fully-parabolic system with a velocity field that depends logarithmically on the attractiveness field. Our final result is the global well-posedness of solutions the fully-parabolic system with velocity field that depends linearly on the attractiveness field for small initial mass.

α-SNAP Interferes with the Zippering of the SNARE Protein Membrane Fusion Machinery

PubMed Central

Park, Yongsoo; Vennekate, Wensi; Yavuz, Halenur; Preobraschenski, Julia; Hernandez, Javier M.; Riedel, Dietmar; Walla, Peter Jomo; Jahn, Reinhard

2014-01-01

Neuronal exocytosis is mediated by soluble N-ethylmaleimide-sensitive factor attachment protein receptor (SNARE) proteins. Before fusion, SNARE proteins form complexes bridging the membrane followed by assembly toward the C-terminal membrane anchors, thus initiating membrane fusion. After fusion, the SNARE complex is disassembled by the AAA-ATPase N-ethylmaleimide-sensitive factor that requires the cofactor α-SNAP to first bind to the assembled SNARE complex. Using chromaffin granules and liposomes we now show that α-SNAP on its own interferes with the zippering of membrane-anchored SNARE complexes midway through the zippering reaction, arresting SNAREs in a partially assembled trans-complex and preventing fusion. Intriguingly, the interference does not result in an inhibitory effect on synaptic vesicles, suggesting that membrane properties also influence the final outcome of α-SNAP interference with SNARE zippering. We suggest that binding of α-SNAP to the SNARE complex affects the ability of the SNARE complex to harness energy or transmit force to the membrane. PMID:24778182

Geochemical and mineralogical study of a site severely polluted with heavy metals (Maatheide, Lommel, Belgium)

NASA Astrophysics Data System (ADS)

Horckmans, L.; Swennen, R.; Deckers, J.

2006-07-01

The former zinc smelter site ‘de Maatheide’ in Lommel (Belgium) was severely polluted with heavy metals and the pollution spread into the surroundings by rain water leaching and wind transportation. This study focuses on the processes of immobilization and natural attenuation that took place on the site. Three important factors were found. Firstly, the high pH values (pH 7-8) in the topsoil influence the mobility of heavy metals. Secondly, the spodic horizons below the polluted top layer seem to accumulate heavy metals, thereby slowing down their release into the environment. Finally, the glassy phases and iron oxi/hydroxides that are present can encapsulate heavy metals during their formation/recrystallization, thereby immobilizing them. An additional shielding effect results from the reaction rims of goethite around the contaminant phases, which partially inhibit the weathering process and release of contaminants. This shielding effect is an important factor to take into account when modelling contaminant release.

Dynamic Analysis of a Reaction-Diffusion Rumor Propagation Model

NASA Astrophysics Data System (ADS)

Zhao, Hongyong; Zhu, Linhe

2016-06-01

The rapid development of the Internet, especially the emergence of the social networks, leads rumor propagation into a new media era. Rumor propagation in social networks has brought new challenges to network security and social stability. This paper, based on partial differential equations (PDEs), proposes a new SIS rumor propagation model by considering the effect of the communication between the different rumor infected users on rumor propagation. The stabilities of a nonrumor equilibrium point and a rumor-spreading equilibrium point are discussed by linearization technique and the upper and lower solutions method, and the existence of a traveling wave solution is established by the cross-iteration scheme accompanied by the technique of upper and lower solutions and Schauder’s fixed point theorem. Furthermore, we add the time delay to rumor propagation and deduce the conditions of Hopf bifurcation and stability switches for the rumor-spreading equilibrium point by taking the time delay as the bifurcation parameter. Finally, numerical simulations are performed to illustrate the theoretical results.

Ammonia formation by a thiolate-bridged diiron amide complex as a nitrogenase mimic

NASA Astrophysics Data System (ADS)

Li, Yang; Li, Ying; Wang, Baomin; Luo, Yi; Yang, Dawei; Tong, Peng; Zhao, Jinfeng; Luo, Lun; Zhou, Yuhan; Chen, Si; Cheng, Fang; Qu, Jingping

2013-04-01

Although nitrogenase enzymes routinely convert molecular nitrogen into ammonia under ambient temperature and pressure, this reaction is currently carried out industrially using the Haber-Bosch process, which requires extreme temperatures and pressures to activate dinitrogen. Biological fixation occurs through dinitrogen and reduced NxHy species at multi-iron centres of compounds bearing sulfur ligands, but it is difficult to elucidate the mechanistic details and to obtain stable model intermediate complexes for further investigation. Metal-based synthetic models have been applied to reveal partial details, although most models involve a mononuclear system. Here, we report a diiron complex bridged by a bidentate thiolate ligand that can accommodate HN=NH. Following reductions and protonations, HN=NH is converted to NH3 through pivotal intermediate complexes bridged by N2H3- and NH2- species. Notably, the final ammonia release was effected with water as the proton source. Density functional theory calculations were carried out, and a pathway of biological nitrogen fixation is proposed.

Tailoring properties of reduced graphene oxide by oxygen plasma treatment

NASA Astrophysics Data System (ADS)

Kondratowicz, Izabela; Nadolska, Małgorzata; Şahin, Samet; Łapiński, Marcin; Prześniak-Welenc, Marta; Sawczak, Mirosław; Yu, Eileen H.; Sadowski, Wojciech; Żelechowska, Kamila

2018-05-01

We report an easily controllable, eco-friendly method for tailoring the properties of reduced graphene oxide (rGO) by means of oxygen plasma. The effect of oxygen plasma treatment time (1, 5 and 10 min) on the surface properties of rGO was evaluated. Physicochemical characterization using microscopic, spectroscopic and thermal techniques was performed. The results revealed that different oxygen-containing groups (e.g. carboxyl, hydroxyl) were introduced on the rGO surface enhancing its wettability. Furthermore, upon longer treatment time, other functionalities were created (e.g. quinones, lactones). Moreover, external surface of rGO was partially etched resulting in an increase of the material surface area and porosity. Finally, the oxygen plasma-treated rGO electrodes with bilirubin oxidase were tested for oxygen reduction reaction. The study showed that rGO treated for 10 min exhibited twofold higher current density than untreated rGO. The oxygen plasma treatment may improve the enzyme adsorption on rGO electrodes by introduction of oxygen moieties and increasing the porosity.

Desired and Undesired Effects of Energy Labels—An Eye-Tracking Study

PubMed Central

Waechter, Signe; Sütterlin, Bernadette; Siegrist, Michael

2015-01-01

Saving energy is an important pillar for the mitigation of climate change. Electric devices (e.g., freezer and television) are an important player in the residential sector in the final demand for energy. Consumers’ purchase decisions are therefore crucial to successfully reach the energy-efficiency goals. Putting energy labels on products is often considered an adequate way of empowering consumers to make informed purchase decisions. Consequently, this approach should contribute to reducing overall energy consumption. The effectiveness of its measurement depends on consumers’ use and interpretation of the information provided. Despite advances in energy efficiency and a mandatory labeling policy, final energy consumption per capita is in many countries still increasing. This paper provides a systematic analysis of consumers’ reactions to one of the most widely used eco-labels, the European Union (EU) energy label, by using eye-tracking methodology as an objective measurement. The study’s results partially support the EU’s mandatory policy, showing that the energy label triggers attention toward energy information in general. However, the energy label’s effect on consumers’ actual product choices seems to be rather low. The study’s results show that the currently used presentation format on the label is insufficient. The findings suggest that it does not facilitate the integration of energy-related information. Furthermore, the current format can attract consumers to focus more on energy-efficiency information, leading them to disregard information about actual energy consumption. As a result, the final energy consumption may increase because excellent ratings on energy efficiency (e.g., A++) do not automatically imply little consumption. Finally, implications for policymakers and suggestions for further research are discussed. PMID:26231028

77 FR 12556 - Certain Steel Nails From the People's Republic of China: Final Results and Final Partial...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-03-01

..., respectively. Case History On September 12, 2011, the Department published in the Federal Register the... Comment 6: Stanley's Surrogate Values A. Copper Plated Steel Welding Wire B. Sodium Sulfate C. Glass Balls...

Associative charge transfer reactions. Temperature effects and mechanism of the gas-phase polymerization of propene initiated by a benzene radical cation.

PubMed

Ibrahim, Yehia; Meot-Ner Mautner, Michael; El-Shall, M Samy

2006-07-13

In associative charge transfer (ACT) reactions, a core ion activates ligand molecules by partial charge transfer. The activated ligand polymerizes, and the product oligomer takes up the full charge from the core ion. In the present system, benzene(+*) (Bz(+*)) reacts with two propene (Pr) molecules to form a covalently bonded ion, C(6)H(6)(+*) + 2 C(3)H(6) --> C(6)H(12)(+*) + C(6)H(6). The ACT reaction is activated by a partial charge transfer from Bz(+*) to Pr in the complex, and driven to completion by the formation of a covalent bond in the polymerized product. An alternative channel forms a stable association product (Bz.Pr)(+*), with an ACT/association product ratio of 60:40% that is independent of pressure and temperature. In contrast to the Bz(+*)/propene system, ACT polymerization is not observed in the Bz(+*)/ethylene (Et) system since charge transfer in the Bz(+*)(Et) complex is inefficient to activate the reaction. The roles of charge transfer in these complexes are verified by ab initio calculations. The overall reaction of Bz(+*) with Pr follows second-order kinetics with a rate constant of k (304 K) = 2.1 x 10(-12) cm(3) s(-1) and a negative temperature coefficient of k = aT(-5.9) (or an activation energy of -3 kcal/mol). The kinetic behavior is similar to sterically hindered reactions and suggests a [Bz(+*) (Pr)]* activated complex that proceeds to products through a low-entropy transition state. The temperature dependence shows that ACT reactions can reach a unit collision efficiency below 100 K, suggesting that ACT can initiate polymerization in cold astrochemical environments.

South-Tibetan partially molten batholiths: geophysical characterization and petrological assessment of their origin

NASA Astrophysics Data System (ADS)

Hetényi, G.; Pistone, M.; Nabelek, P. I.; Baumgartner, L. P.

2017-12-01

Zones of partial melt in the middle crust of Lhasa Block, Southern Tibet, have been geophysically observed as seismically reflective "bright spots" in the past 20 years. These batholiths bear important relevance for geodynamics as they serve as the principal observation at depth supporting channel-flow models in the Himalaya-Tibet orogen. Here we assess the spatial abundance of and partial melt volume fraction within these crustal batholiths, and establish lower and upper estimate bounds using a joint geophysical-petrological approach.Geophysical imaging constrains the abundance of partial melt zones to 5.6 km3 per surface-km2 on average (minimum: 3.1 km3/km2, maximum: 7.6 km3/km2 over the mapped area). Physical properties detected by field geophysics and interpreted by laboratory measurements constrain the amount of partial melt to be between 5 and 26 percent.We evaluate the compatibility of these estimates with petrological modeling based on geotherms, crustal bulk rock compositions and water contents consistent with the Lhasa Block. These simulations determine: (a) the physico-chemical conditions of melt generation at the base of the Tibetan crust and its transport and emplacement in the middle crust; (b) the melt percentage produced at the source, transported and emplaced to form the observed "bright spots". Two main mechanisms are considered: (1) melting induced by fluids produced during mineral dehydration reactions in the underthrusting Indian lower crust; (2) dehydration-melting reactions caused by heating within the Tibetan crust. We find that both mechanisms demonstrate first-order match in explaining the formation of the partially molten "bright spots". Thermal modelling shows that the Lhasa Block batholiths have only small amounts of melt and only for geologically short times (<4.5 Myr), if not continuously fed. This, together with their small size compared to the Tibetan Plateau, suggests that these partially molten zones are ephemeral and local features of the geodynamic evolution. Their transience excludes both long-distance and long-lasting channel flow transport in Tibet.

Densification and Electrical Properties of Zinc Oxide Varistors Microwave-Sintered Under Different Oxygen Partial Pressures

NASA Astrophysics Data System (ADS)

Lin, Cong; Wang, Bo; Xu, Zheng; Peng, Hu

2012-11-01

ZnO varistors were prepared by microwave sintering under different oxygen partial pressures. The temperature profile and the densification behavior in different atmospheres were investigated. It was found that the density of ZnO varistors during sintering was the key factor affecting the absorption of microwave energy. The electrical properties, including the nonlinear properties and capacitance-voltage ( C- V) characteristics, were also carefully studied. The results showed that the oxygen partial pressure has significant effects on the electrical properties of ZnO varistors by changing the concentration of defects through a series of reactions involving oxygen during sintering.

DEVICE FOR CONTROL OF OXYGEN PARTIAL PRESSURE

DOEpatents

Bradner, H.; Gordon, H.S.

1957-12-24

A device is described that can sense changes in oxygen partial pressure and cause a corresponding mechanical displacement sufficient to actuate meters, valves and similar devices. A piston and cylinder arrangement contains a charge of crystalline metal chelate pellets which have the peculiar property of responding to variations in the oxygen content of the ambient atmosphere by undergoing a change in dimension. A lever system amplifies the relative displacement of the piston in the cylinder, and actuates the controlled valving device. This partial pressure oxygen sensing device is useful in controlled chemical reactions or in respiratory devices such as the oxygen demand meters for high altitude aircraft.

Structural and theoretical basis for ligand exchange on thiolate monolayer protected gold nanoclusters.

PubMed

Heinecke, Christine L; Ni, Thomas W; Malola, Sami; Mäkinen, Ville; Wong, O Andrea; Häkkinen, Hannu; Ackerson, Christopher J

2012-08-15

Ligand exchange reactions are widely used for imparting new functionality on or integrating nanoparticles into devices. Thiolate-for-thiolate ligand exchange in monolayer protected gold nanoclusters has been used for over a decade; however, a firm structural basis of this reaction has been lacking. Herein, we present the first single-crystal X-ray structure of a partially exchanged Au(102)(p-MBA)(40)(p-BBT)(4) (p-MBA = para-mercaptobenzoic acid, p-BBT = para-bromobenzene thiol) with p-BBT as the incoming ligand. The crystal structure shows that 2 of the 22 symmetry-unique p-MBA ligand sites are partially exchanged to p-BBT under the initial fast kinetics in a 5 min timescale exchange reaction. Each of these ligand-binding sites is bonded to a different solvent-exposed Au atom, suggesting an associative mechanism for the initial ligand exchange. Density functional theory calculations modeling both thiol and thiolate incoming ligands postulate a mechanistic pathway for thiol-based ligand exchange. The discrete modification of a small set of ligand binding sites suggests Au(102)(p-MBA)(44) as a powerful platform for surface chemical engineering.

Comparison of partial oxidation and steam-CO{sub 2} mixed reforming of CH{sub 4} to syngas on MgO-supported metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qin, D.; Lapszewicz, J.; Jiang, X.

1996-03-01

Partial oxidation (POX) and steam-CO{sub 2} mixed reforming of CH{sub 4} on MgO-supported noble metals were investigated at high space velocity (5.5 x 10{sup 5} h{sup -1}). Temperature-programmed reaction (TPR) and isotope transient techniques were used to study the mechanism of POX and mixed reforming. TPR profiles of POX and mixed reforming showed similar ignition reaction behaviors, which implied that there are similar characteristics in their mechanisms. Steam reforming and CO{sub 2} reforming were found to start at the same time in mixed reforming. TPR and CH{sub 4}-D{sub 2} exchange experiments indicated that CH{sub 4} was activated at low temperaturemore » on Rh/MgO. POX showed much higher activity than mixed reforming although their C, H, and O atomic concentrations were the same at the beginning of each reaction. Mechanisms for POX and mixed reforming are suggested and the effect of oxygen-metal bond strength on activity is discussed. 31 refs., 11 figs., 3 tabs.« less

The PEMFC-integrated CO oxidation — a novel method of simplifying the fuel cell plant

NASA Astrophysics Data System (ADS)

Rohland, Bernd; Plzak, Vojtech

Natural gas and methanol are the most economical fuels for residential fuel cell power generators as well as for mobile PEM-fuel cells. However, they have to be reformed with steam into hydrogen, which is to be cleaned from CO by shift-reaction and by partial oxidation to a level of no more than 30 ppm CO. This level is set by the Pt/Ru-C-anode of the PEMFC. A higher partial oxidation reaction rate for CO than those of Pt/Ru-C can be achieved in an oxidic Au-catalyst system. In the Fe 2O 3-Au system, a reaction rate of 2·10 -3 mol CO/s g Au at 1000 ppm CO and 5% "air bleed" at 80°C is achieved. This high rate allows to construct a catalyst-sheet for each cell within a PEMFC-stack. Practical and theoretical current/voltage characteristics of PEMFCs with catalyst-sheet are presented at 1000 ppm CO in hydrogen with 5% "air bleed". This gives the possibility of simplifying the gas processor of the plant.

Nuclear Reactions and the ν p-Process

NASA Astrophysics Data System (ADS)

Fröhlich, Carla; Hatcher, Daniel; Perdikakis, Georgios; Nikas, Stylianos

In understanding the origin of the heavy elements, the "light heavy elements" pose a particular challenge: The two neutron-capture processes, r- and s-process, cannot explain the abundances patterns seen in very old galactic halo stars. A proposed solution to this problem is the ν p-process, which takes place in the strong neutrino-driven winds of core-collapse supernovae. In the ν p-process, a sequence of (n, p) and (p, γ ) reactions allows for the synthesis of elements with atomic numbers A > 64, which includes Sr, Y, Zr, and others possibly up to Sn. The relevant reaction rates are all based on statistical model predictions and carry some uncertainty. Here, the sensitivity of the final ν p-process abundance pattern on modifications of (n, p), (p, γ ), and (n, γ ) reactions are characterized. Only few reactions affect the final abundance pattern and hence warrant a more detailed study of the reaction rate.

Test of LOX compatibility for asphalt and concrete runway materials

NASA Technical Reports Server (NTRS)

Moyers, C. V.; Bryan, C. J.; Lockhart, B. J.

1973-01-01

A literature survey and a telephone canvass of producers and users of LOX is reported which yielded one report of an accident resulting from a LOX spill on asphalt, one discussion of hazardous conditions, and an unreferenced mention of an incident. Laboratory tests using standard LOX impact apparatus yielded reactions with both old and new alphalt, but none with concrete. In the final test, using a larger sample of asphalt, the reaction caused extensive damage to equipment. Initial field experiments using 2-meter square asphalt slabs covered with LOX, conducted during rainy weather, achieved no reaction with plummets, and limited reaction with a blasting cap as a reaction initiator. In a final plummet-initiated test on a dry slab, a violent reaction, which appeared to have propagated over the entire slab surface, destroyed the plummet fixture and threw fragments as far as 48 meters.

Promotion effect of H2 on ethanol oxidation and NOx reduction with ethanol over Ag/Al2O3 catalyst.

PubMed

Yu, Yunbo; Li, Yi; Zhang, Xiuli; Deng, Hua; He, Hong; Li, Yuyang

2015-01-06

The catalytic partial oxidation of ethanol and selective catalytic reduction of NOx with ethanol (ethanol-SCR) over Ag/Al2O3 were studied using synchrotron vacuum ultraviolet (VUV) photoionization mass spectrometry (PIMS). The intermediates were identified by PIMS and their photoionization efficiency (PIE) spectra. The results indicate that H2 promotes the partial oxidation of ethanol to acetaldehyde over Ag/Al2O3, while the simultaneously occurring processes of dehydration and dehydrogenation were inhibited. H2 addition favors the formation of ammonia during ethanol-SCR over Ag/Al2O3, the occurrence of which creates an effective pathway for NOx reduction by direct reaction with NH3. Simultaneously, the enhancement of the formation of ammonia benefits its reaction with surface enolic species, resulting in producing -NCO species again, leading to enhancement of ethanol-SCR over Ag/Al2O3 by H2. Using VUV-PIMS, the reactive vinyloxy radical was observed in the gas phase during the NOx reduction by ethanol for the first time, particularly in the presence of H2. Identification of such a reaction occurring in the gas phase may be crucial for understanding the reaction pathway of HC-SCR over Ag/Al2O3.

Application of a BOSS – Gaussian Interface for QM/MM Simulations of Henry and Methyl Transfer Reactions

PubMed Central

Vilseck, Jonah Z.; Kostal, Jakub; Tirado-Rives, Julian; Jorgensen, William L.

2015-01-01

Hybrid quantum mechanics and molecular mechanics (QM/MM) computer simulations have become an indispensable tool for studying chemical and biological phenomena for systems too large to treat with quantum mechanics alone. For several decades, semi-empirical QM methods have been used in QM/MM simulations. However, with increased computational resources, the introduction of ab initio and density function methods into on-the-fly QM/MM simulations is being increasingly preferred. This adaptation can be accomplished with a program interface that tethers independent QM and MM software packages. This report introduces such an interface for the BOSS and Gaussian programs, featuring modification of BOSS to request QM energies and partial atomic charges from Gaussian. A customizable C-shell linker script facilitates the inter-program communication. The BOSS–Gaussian interface also provides convenient access to Charge Model 5 (CM5) partial atomic charges for multiple purposes including QM/MM studies of reactions. In this report, the BOSS–Gaussian interface is applied to a nitroaldol (Henry) reaction and two methyl transfer reactions in aqueous solution. Improved agreement with experiment is found by determining free-energy surfaces with MP2/CM5 QM/MM simulations than previously reported investigations employing semiempirical methods. PMID:26311531

Perceived Insider Status and Feedback Reactions: A Dual Path of Feedback Motivation Attribution.

PubMed

Chen, Xiao; Liao, JianQiao; Wu, Weijiong; Zhang, Wei

2017-01-01

Many studies have evaluated how the characteristics of feedback receiver, feedback deliverer and feedback information influence psychological feedback reactions of the feedback receiver while largely neglecting that feedback intervention is a kind of social interaction process. To address this issue, this study proposes that employees' perceived insider status (PIS), as a kind of employee-organization relationship, could also influence employees' reactions to supervisory feedback. In particular, this study investigates the influence of PIS focusing on affective and cognitive feedback reactions, namely feedback satisfaction and feedback utility. Surveys were conducted in a machinery manufacturing company in the Guangdong province of China. Samples were collected from 192 employees. Data analysis demonstrated that PIS and feedback utility possessed a U-shaped relationship, whereas PIS and feedback satisfaction exhibited positively linear relationships. The analysis identified two kinds of mediating mechanisms related to feedback satisfaction and feedback utility. Internal feedback motivation attribution partially mediated the relationship between PIS and feedback satisfaction but failed to do the same with respect to the relationship between PIS and feedback utility. In contrast, external feedback motivation attribution partially mediated the relationship between PIS and feedback utility while failing to mediate the relationship between PIS and feedback satisfaction. Theoretical contributions and practical implications of the findings are discussed at the end of the paper.

Perceived Insider Status and Feedback Reactions: A Dual Path of Feedback Motivation Attribution

PubMed Central

Chen, Xiao; Liao, JianQiao; Wu, Weijiong; Zhang, Wei

2017-01-01

Many studies have evaluated how the characteristics of feedback receiver, feedback deliverer and feedback information influence psychological feedback reactions of the feedback receiver while largely neglecting that feedback intervention is a kind of social interaction process. To address this issue, this study proposes that employees’ perceived insider status (PIS), as a kind of employee-organization relationship, could also influence employees’ reactions to supervisory feedback. In particular, this study investigates the influence of PIS focusing on affective and cognitive feedback reactions, namely feedback satisfaction and feedback utility. Surveys were conducted in a machinery manufacturing company in the Guangdong province of China. Samples were collected from 192 employees. Data analysis demonstrated that PIS and feedback utility possessed a U-shaped relationship, whereas PIS and feedback satisfaction exhibited positively linear relationships. The analysis identified two kinds of mediating mechanisms related to feedback satisfaction and feedback utility. Internal feedback motivation attribution partially mediated the relationship between PIS and feedback satisfaction but failed to do the same with respect to the relationship between PIS and feedback utility. In contrast, external feedback motivation attribution partially mediated the relationship between PIS and feedback utility while failing to mediate the relationship between PIS and feedback satisfaction. Theoretical contributions and practical implications of the findings are discussed at the end of the paper. PMID:28507527

Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions.

PubMed

Vilseck, Jonah Z; Kostal, Jakub; Tirado-Rives, Julian; Jorgensen, William L

2015-10-15

Hybrid quantum mechanics and molecular mechanics (QM/MM) computer simulations have become an indispensable tool for studying chemical and biological phenomena for systems too large to treat with QM alone. For several decades, semiempirical QM methods have been used in QM/MM simulations. However, with increased computational resources, the introduction of ab initio and density function methods into on-the-fly QM/MM simulations is being increasingly preferred. This adaptation can be accomplished with a program interface that tethers independent QM and MM software packages. This report introduces such an interface for the BOSS and Gaussian programs, featuring modification of BOSS to request QM energies and partial atomic charges from Gaussian. A customizable C-shell linker script facilitates the interprogram communication. The BOSS-Gaussian interface also provides convenient access to Charge Model 5 (CM5) partial atomic charges for multiple purposes including QM/MM studies of reactions. In this report, the BOSS-Gaussian interface is applied to a nitroaldol (Henry) reaction and two methyl transfer reactions in aqueous solution. Improved agreement with experiment is found by determining free-energy surfaces with MP2/CM5 QM/MM simulations than previously reported investigations using semiempirical methods. © 2015 Wiley Periodicals, Inc.

Nitrogen-doped fullerene as a potential catalyst for hydrogen fuel cells.

PubMed

Gao, Feng; Zhao, Guang-Lin; Yang, Shizhong; Spivey, James J

2013-03-06

We examine the possibility of nitrogen-doped C60 fullerene (N-C60) as a cathode catalyst for hydrogen fuel cells. We use first-principles spin-polarized density functional theory calculations to simulate the electrocatalytic reactions on N-C60. The first-principles results show that an O2 molecule can be adsorbed and partially reduced on the N-C complex sites (Pauling sites) of N-C60 without any activation barrier. Through a direct pathway, the partially reduced O2 can further react with H(+) and additional electrons and complete the water formation reaction (WFR) with no activation energy barrier. In the indirect pathway, reduced O2 reacts with H(+) and additional electrons to form H2O molecules through a transition state (TS) with a small activation barrier (0.22-0.37 eV). From an intermediate state to a TS, H(+) can obtain a kinetic energy of ∼0.95-3.68 eV, due to the Coulomb electric interaction, and easily overcome the activation energy barrier during the WFR. The full catalytic reaction cycles can be completed energetically, and N-C60 fullerene recovers to its original structure for the next catalytic reaction cycle. N-C60 fullerene is a potential cathode catalyst for hydrogen fuel cells.

A SIFT study of the reactions of H2ONO+ ions with several types of organic molecules

NASA Astrophysics Data System (ADS)

Smith, David; Wang, Tianshu; Spanel, Patrik

2003-11-01

A selected ion flow tube (SIFT) study has been carried out of the reactions of hydrated nitrosonium ions, NO+H2O, which theory has equated to protonated nitrous acid ions, H2ONO+. One objective of this study was to investigate if this ion exhibits the properties of both a cluster ion and a protonated acid in their reactions with a variety of organic molecules. The chosen reactant molecules comprise two each of the following types--amines, terpenes, aromatic hydrocarbons, esters, carboxylic acids, ketones, aldehydes and alcohols. The reactant H2ONO+ (NO+H2O) ions are formed in a discharge ion source and injected into helium carrier gas where they are partially vibrationally excited and partially dissociated to NO+ ions. Hence, the reactions of the H2ONO+ ions had to be studies simultaneously with NO+ ions, the reactions of the latter ions readily being studied by selectively injecting NO+ ions into the carrier gas. The results of this study indicate that the H2ONO+ ions undergo a wide variety of reaction processes that depend on the properties of the reactant molecules such as their ionisation energies and proton affinities. These processes include charge transfer with compounds, M, that have low ionisation energies (producing M+), proton transfer with compounds possessing large proton affinities (MH+), hydride ion transfer (M---H+), alkyl radical (M---R+), alkoxide radical transfer (M---OR+), ion-molecule association (NO+H2OM) and ligand switching (NO+M), producing the ions given in parentheses.

Method and apparatus for a catalytic firebox reactor

DOEpatents

Smith, Lance L.; Etemad, Shahrokh; Ulkarim, Hasan; Castaldi, Marco J.; Pfefferle, William C.

2001-01-01

A catalytic firebox reactor employing an exothermic catalytic reaction channel and multiple cooling conduits for creating a partially reacted fuel/oxidant mixture. An oxidation catalyst is deposited on the walls forming the boundary between the multiple cooling conduits and the exothermic catalytic reaction channel, on the side of the walls facing the exothermic catalytic reaction channel. This configuration allows the oxidation catalyst to be backside cooled by any fluid passing through the cooling conduits. The heat of reaction is added to both the fluid in the exothermic catalytic reaction channel and the fluid passing through the cooling conduits. After discharge of the fluids from the exothermic catalytic reaction channel, the fluids mix to create a single combined flow. A further innovation in the reactor incorporates geometric changes in the exothermic catalytic reaction channel to provide streamwise variation of the velocity of the fluids in the reactor.

Committor of elementary reactions on multistate systems

NASA Astrophysics Data System (ADS)

Király, Péter; Kiss, Dóra Judit; Tóth, Gergely

2018-04-01

In our study, we extend the committor concept on multi-minima systems, where more than one reaction may proceed, but the feasible data evaluation needs the projection onto partial reactions. The elementary reaction committor and the corresponding probability density of the reactive trajectories are defined and calculated on a three-hole two-dimensional model system explored by single-particle Langevin dynamics. We propose a method to visualize more elementary reaction committor functions or probability densities of reactive trajectories on a single plot that helps to identify the most important reaction channels and the nonreactive domains simultaneously. We suggest a weighting for the energy-committor plots that correctly shows the limits of both the minimal energy path and the average energy concepts. The methods also performed well on the analysis of molecular dynamics trajectories of 2-chlorobutane, where an elementary reaction committor, the probability densities, the potential energy/committor, and the free-energy/committor curves are presented.

21 CFR 868.1150 - Indwelling blood carbon dioxide partial pressure (PCO2) analyzer.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Indwelling blood carbon dioxide partial pressure (PCO2) analyzer. 868.1150 Section 868.1150 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF... “Class II Special Controls Guidance Document: Indwelling Blood Gas Analyzers; Final Guidance for Industry...

The role of a short post-lunch nap in improving cognitive, motor, and sprint performance in participants with partial sleep deprivation.

PubMed

Waterhouse, J; Atkinson, G; Edwards, B; Reilly, T

2007-12-01

The aim of this study was to determine the effects of a post-lunch nap on subjective alertness and performance following partial sleep loss. Ten healthy males (mean age 23.3 years, s = 3.4) either napped or sat quietly from 13:00 to 13:30 h after a night of shortened sleep (sleep 23:00-03:00 h only). Thirty minutes after the afternoon nap or control (no-nap) condition, alertness, short-term memory, intra-aural temperature, heart rate, choice reaction time, grip strength, and times for 2-m and 20-m sprints were recorded. The afternoon nap lowered heart rate and intra-aural temperature. Alertness, sleepiness, short-term memory, and accuracy at the 8-choice reaction time test were improved by napping (P < 0.05), but mean reaction times and grip strength were not affected (P > 0.05). Sprint times were improved. Mean time for the 2-m sprints fell from 1.060 s (s(x) = 0.018) to 1.019 s (s(x) = 0.019) (P = 0.031 paired t-test); mean time for the 20-m sprints fell from 3.971 s (s(x) = 0.054) to 3.878 s (s(x) = 0.047) (P = 0.013). These results indicate that a post-lunch nap improves alertness and aspects of mental and physical performance following partial sleep loss, and have implications for athletes with restricted sleep during training or before competition.

Extreme high temperature redox kinetics in ceria: exploration of the transition from gas-phase to material-kinetic limitations

DOE PAGES

Ji, Ho-Il; Davenport, Timothy C.; Gopal, Chirranjeevi Balaji; ...

2016-07-18

The redox kinetics of undoped ceria (CeO 2-δ) are investigated by the electrical conductivity relaxation method in the oxygen partial pressure range of -4.3 ≤ log(pO 2/atm) ≤ -2.0 at 1400 °C. It is demonstrated that extremely large gas flow rates, relative to the mass of the oxide, are required in order to overcome gas phase limitations and access the material kinetic properties. Using these high flow rate conditions, the surface reaction rate constant k chem is found to obey the correlation log(k chem/cm s -1) = (0.84 ± 0.02) × log(pO 2/atm) - (0.99 ± 0.05) and increases withmore » oxygen partial pressure. This increase contrasts the known behavior of the dominant defect species, oxygen vacancies and free electrons, which decrease in concentration with increasing oxygen partial pressure. For the sample geometries employed, diffusion was too fast to be detected. At low gas flow rates, the relaxation process becomes limited by the capacity of the sweep gas to supply/remove oxygen to/from the oxide. An analytical expression is derived for the relaxation in the gas-phase limited regime, and the result reveals an exponential decay profile, identical in form to that known for a surface reaction limited process. Thus, measurements under varied gas flow rates are required to differentiate between surface reaction limited and gas flow limited behavior.« less

Partial reactions of d-glucose 6-phosphate–1 l-myoinositol 1-phosphate cyclase

PubMed Central

Barnett, J. E. G.; Rasheed, A.; Corina, D. L.

1973-01-01

After removal of tightly bound NAD+ by using charcoal, a preparation of d-glucose 6-phosphate–1 l-myoinositol 1-phosphate cyclase catalysed the reduction of 5-keto-d-glucitol 6-phosphate and 5-keto-d-glucose 6-phosphate by [4-3H]NADH to give [5-3H]-glucitol 6-phosphate and [5-3H]glucose 6-phosphate respectively. The position of the tritium atom in the latter was shown by degradation. Both enzyme-catalysed reductions were strongly inhibited by 2-deoxy-d-glucose 6-phosphate, a powerful competitive inhibitor of inositol cyclase. The charcoal-treated enzyme preparation also converted 5-keto-d-glucose 6-phosphate into [3H]myoinositol 1-phosphate in the presence of [4-3H]NADH, but less effectively. These partial reactions of inositol cyclase are interpreted as providing strong evidence for the formation of 5-keto-d-glucose 6-phosphate as an enzyme-bound intermediate in the conversion of d-glucose 6-phosphate into 1 l-myoinositol 1-phosphate. The enzyme was partially inactivated by NaBH4 in the presence of NAD+. Glucose 6-phosphate did not increase the inactivation, and there was no inactivation in the absence of NAD+. There was no evidence for Schiff base formation during the cyclization. d-Glucitol 6-phosphate (l-sorbitol 1-phosphate) was a good inhibitor of the overall reaction. It did not inactivate the enzyme. The apparent molecular weight of inositol cyclase as determined by Sephadex chromatography was 2.15×105. PMID:4352864

Extreme high temperature redox kinetics in ceria: exploration of the transition from gas-phase to material-kinetic limitations.

PubMed

Ji, Ho-Il; Davenport, Timothy C; Gopal, Chirranjeevi Balaji; Haile, Sossina M

2016-08-03

The redox kinetics of undoped ceria (CeO2-δ) are investigated by the electrical conductivity relaxation method in the oxygen partial pressure range of -4.3 ≤ log(pO2/atm) ≤ -2.0 at 1400 °C. It is demonstrated that extremely large gas flow rates, relative to the mass of the oxide, are required in order to overcome gas phase limitations and access the material kinetic properties. Using these high flow rate conditions, the surface reaction rate constant kchem is found to obey the correlation log(kchem/cm s(-1)) = (0.84 ± 0.02) × log(pO2/atm) - (0.99 ± 0.05) and increases with oxygen partial pressure. This increase contrasts the known behavior of the dominant defect species, oxygen vacancies and free electrons, which decrease in concentration with increasing oxygen partial pressure. For the sample geometries employed, diffusion was too fast to be detected. At low gas flow rates, the relaxation process becomes limited by the capacity of the sweep gas to supply/remove oxygen to/from the oxide. An analytical expression is derived for the relaxation in the gas-phase limited regime, and the result reveals an exponential decay profile, identical in form to that known for a surface reaction limited process. Thus, measurements under varied gas flow rates are required to differentiate between surface reaction limited and gas flow limited behavior.

Heart to Heart: Parents of Blind and Partially Sighted Children Talk about Their Feelings = De Corazon a Corazon: Padres de Ninos Ciegos y Parcialmente Ciegos Hablan acerca de Sus Sentimientos.

ERIC Educational Resources Information Center

Blind Childrens Center, Los Angeles, CA.

English and Spanish versions of this booklet describe typical feelings experienced by parents of blind and partially sighted children. Experiences are cited including first feelings of shock and confusion, days of dramatic ups and downs, need to find a reason for the blindness, self doubts and anxiety, and reactions from strangers. In closing, the…

A partial pressure monitor and controller for stable ozone flow from a silica gel trap

NASA Astrophysics Data System (ADS)

Stevens, R. E.; Hsiao, C.-W.; Le, Linh; Curro, N. J.; Monton, B. J.; Chang, B.-Y.; Kung, C.-Y.; Kittrell, C.; Kinsey, J. L.

1998-06-01

A new ozone trapping system designed for safe and consistent delivery to a reaction vessel is described. Silica gel is used to trap the ozone because of its known safety advantages over traps that store ozone in liquid form. The new design is free of any liquid baths, such as freon or flammable solvents. A circuit design for monitoring and controlling the ozone partial pressure of 6-25 Torr is also described.

Fluorescence of the Flavin group in choline oxidase. Insights and analytical applications for the determination of choline and betaine aldehyde.

PubMed

Ortega, E; de Marcos, S; Sanz-Vicente, I; Ubide, C; Ostra, M; Vidal, M; Galbán, J

2016-01-15

Choline oxidase (ChOx) is a flavoenzyme catalysing the oxidation of choline (Ch) to betaine aldehyde (BA) and glycine betaine (GB). In this paper a fundamental study of the intrinsic fluorescence properties of ChOx due to Flavin Adenine Dinucleotide (FAD) is presented and some analytical applications are studied in detail. Firstly, an unusual alteration in the excitation spectra, in comparison with the absorption spectra, has been observed as a function of the pH. This is ascribed to a change of polarity in the excited state. Secondly, the evolution of the fluorescence spectra during the reaction seems to indicate that the reaction takes place in two consecutive, but partially overlapped, steps and each of them follows a different mechanism. Thirdly, the chemical system can be used to determine the Ch concentration in the range from 5×10(-6)M to 5×10(-5)M (univariate and multivariate calibration) in the presence of BA as interference, and the joint Ch+BA concentration in the range 5×10(-6)-5×10(-4)M (multivariate calibration) with mean errors under 10%; a semiquantitative determination of the BA concentration can be deduced by difference. Finally, Ch has been successfully determined in an infant milk sample. Copyright © 2015 Elsevier B.V. All rights reserved.

Short-term effects of prosocial video games on aggression: an event-related potential study

PubMed Central

Liu, Yanling; Teng, Zhaojun; Lan, Haiying; Zhang, Xin; Yao, Dezhong

2015-01-01

Previous research has shown that exposure to violent video games increases aggression, whereas exposure to prosocial video games can reduce aggressive behavior. However, little is known about the neural correlates of these behavioral effects. This work is the first to investigate the electrophysiological features of the relationship between playing a prosocial video game and inhibition of aggressive behavior. Forty-nine subjects played either a prosocial or a neutral video game for 20 min, then participated in an event-related potential (ERP) experiment based on an oddball paradigm and designed to test electrophysiological responses to prosocial and violent words. Finally, subjects completed a competitive reaction time task (CRTT) which based on Taylor's Aggression Paradigm and contains reaction time and noise intensity chosen as a measure of aggressive behavior. The results show that the prosocial video game group (compared to the neutral video game group) displayed smaller P300 amplitudes, were more accurate in distinguishing violent words, and were less aggressive as evaluated by the CRTT of noise intensity chosen. A mediation analysis shows that the P300 amplitude evoked by violent words partially mediates the relationship between type of video game and subsequent aggressive behavior. The results support theories based on the General Learning Model. We provide converging behavioral and neural evidence that exposure to prosocial media may reduce aggression. PMID:26257620

Short-term effects of prosocial video games on aggression: an event-related potential study.

PubMed

Liu, Yanling; Teng, Zhaojun; Lan, Haiying; Zhang, Xin; Yao, Dezhong

2015-01-01

Previous research has shown that exposure to violent video games increases aggression, whereas exposure to prosocial video games can reduce aggressive behavior. However, little is known about the neural correlates of these behavioral effects. This work is the first to investigate the electrophysiological features of the relationship between playing a prosocial video game and inhibition of aggressive behavior. Forty-nine subjects played either a prosocial or a neutral video game for 20 min, then participated in an event-related potential (ERP) experiment based on an oddball paradigm and designed to test electrophysiological responses to prosocial and violent words. Finally, subjects completed a competitive reaction time task (CRTT) which based on Taylor's Aggression Paradigm and contains reaction time and noise intensity chosen as a measure of aggressive behavior. The results show that the prosocial video game group (compared to the neutral video game group) displayed smaller P300 amplitudes, were more accurate in distinguishing violent words, and were less aggressive as evaluated by the CRTT of noise intensity chosen. A mediation analysis shows that the P300 amplitude evoked by violent words partially mediates the relationship between type of video game and subsequent aggressive behavior. The results support theories based on the General Learning Model. We provide converging behavioral and neural evidence that exposure to prosocial media may reduce aggression.

Pre-Steady State Studies of Phosphite Dehydrogenase Demonstrate that Hydride Transfer is Fully Rate-Limiting†

PubMed Central

Fogle, Emily J.

2008-01-01

Phosphite dehydrogenase (PTDH)1 is a unique NAD-dependent enzyme that catalyzes the oxidation of inorganic phosphite to phosphate. The enzyme has great potential for cofactor regeneration and mechanistic studies have provided some insight into the residues that are important for catalysis. In this investigation, pre-steady state studies were performed on the His6-tagged wild type (WT) enzyme, several active site mutants, a thermostable mutant (12X-PTDH), and a thermostable mutant with dual cofactor specificity (NADP-12X-PTDH). Stopped-flow kinetic experiments indicate that slow steps after hydride transfer do not significantly limit the rate of reaction for WT, the active site mutants, or the thermostable mutant. Pre-steady state kinetic isotope effects (KIEs) and single turn-over experiments further confirm that slow steps after the chemical step do not significantly limit the rate of reaction for any of these proteins. Collectively, these results suggest that the hydride transfer step is fully rate determining in PTDH and that the observed KIE on kcat is the intrinsic effect in WT PTDH and the mutants examined. In contrast, a slow step after catalysis may partially limit the rate of phosphite oxidation by NADP-12X-PTDH with NADP as cofactor. Finally, site directed mutagenesis of Asp79 indicates that this residue is important in orienting Arg237 for proper interaction with phosphite. PMID:17949110

Preliminary Results of T and F Asymmetries for KLambda Photoproduction from the Proton

NASA Astrophysics Data System (ADS)

Walford, Natalie; Klein, Franz

2013-04-01

The search for undiscovered excited states of the nucleon continues to be a focus of experiments at Jefferson Lab. A large effort has been launched using the CLAS detector to provide the database, which will allow nearly model-independent partial wave analyses to be carried out in the search for such states. Polarization observables play a crucial role in this effort, as they are essential in disentangling overlapping resonant and non-resonant amplitudes. Recent coupled-channel analyses [1] have found strong sensitivity of the K-Lambda channel to several higher mass nucleon resonances. In 2010, double-polarization data were taken at JLab using circularly polarized photons incident on a transversely polarized frozen spin target (FROST) [2] comprising butanol, operated at the low temperature of 30mK. The reaction products were detected in CLAS using tagged photons. We will present preliminary data of the T and F asymmetries of the K-Lambda final state with comparisons to predictions of recent multipole analyses. There are very few published measurements of the T asymmetry and none of the F asymmetry for the K-Lambda channel. This work is the first of its kind and will significantly broaden the world database for this reaction.[4pt] [1] A.V. Anisovich et al., Eur. Phys. J. A48 (2012) 15.2] C.D. Keith et al., Nucl. Instr. Meth. A694 (2012) 27.

Structural studies on aqueous gelatin solutions: Implications in designing a thermo-responsive nanoparticulate formulation.

PubMed

Ahsan, Saad M; Rao, Ch Mohan

2017-02-01

Gelatin as a polymer has found extensive application in the pharmaceutical industry. It is also being used, as a matrix molecule, for nanoparticle based drug delivery applications. Gelatin nanoparticles synthesised, keeping the native structure intact, show interesting properties. Synthesizing such nanoparticles requires an understanding of the structural features of gelatin under conditions of nanoparticle synthesis and preserving them during the process. To address this we have carried out an extensive characterization of gelatin using circular dichroism (CD) spectroscopy, differential scanning calorimetry (DSC) and scanning electron microscopy (SEM) under various reaction conditions that are utilized in the desolvation method for gelatin nanoparticle synthesis. We investigated the gel-sol transition, hysteresis and gelatin fibre morphology under different pH and temperature conditions. We also investigated the temperature and pH dependence of triple-helix to random-coil transition in gelatin. We finally demonstrate the synthesis of gelatin nanoparticles with native gelatin. These nanoparticles show shrinkage in size (∼90nm) with increase in temperature from 30°C (369.4 ±19.8) to 40°C (282.3±9.8). Our results suggest that by carefully selecting the reaction conditions, it is possible to synthesise nanoparticles having partially folded structures and with a varying degree of sensitivity towards temperature and pH. Copyright © 2016 Elsevier B.V. All rights reserved.

Dissolution of cerium(IV)-lanthanide(III) oxides: Comparative effect of chemical composition, temperature, and acidity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Horlait, D.; Clavier, N.; Szenknect, S.

2012-03-15

The dissolution of Ce{sub 1-x}Ln{sub x}O{sub 2-x/2} solid solutions was undertaken in various acid media in order to evaluate the effects of several physicochemical parameters such as chemical composition, temperature, and acidity on the reaction kinetics. The normalized dissolution rates (R{sub L,0}) were found to be strongly modified by the trivalent lanthanide incorporation rate, due to the presence of oxygen vacancies decreasing the samples cohesion. Conversely, the nature of the trivalent cation considered only weakly impacted the R{sub L,0} values. The dependence of the normalized dissolution rates on the temperature then appeared to be of the same order of magnitudemore » than that of chemical composition. Moreover, it allowed determining the corresponding activation energy (E{sub A} ≅ 60-85 kJ.mol{sup -1}) which accounts for a dissolution driven by surface-controlled reactions. A similar conclusion was made regarding the acidity of the solution: the partial order related to (H{sub 3}O{sup +}) reaching about 0.7. Finally, the prevailing effect of the incorporation of aliovalent cations in the fluorite-type CeO{sub 2} matrix on the dissolution kinetics precluded the observation of slight effects such as those linked to the complexing agents or to the crystal structure of the samples. (authors)« less

a Partial Wave Analysis of the Reaction Negative Pion Proton ---> Positive Pion Negative Pion Neutral Pion Neutron at 8.45 Gev/c.

NASA Astrophysics Data System (ADS)

Dankowych, John Alexander

1980-06-01

We have performed an isobar model partial wave analysis (PWA) of a high statistics sample of the reaction (pi)('-)p (,(--->)) (pi)('+)(pi)('-)(pi)('0)n at 8.45 GeV/c. We present strong evidence for the existence of the unnatural parity, isoscalar (H) and isovector (A(,1)) axial-vector mesons. The intensity distributions show significant structure while the forward phase motion relative to the isospin-2 axial-vector partial wave is consistent with that expected for Breit-Wigner resonances. The A(,1) production is mainly via M = 1, natural parity exchange while the H is produced mainly in M = 0, natural parity exchange. From a Deck model fit we obtain for the A(,1) a mass of 1241 (+OR-) 80 MeV and a width of 380 (+OR-) 100 MeV; for the H we obtain a mass of 1194 (+OR-) 55 MeV and a width of 320 (+OR-) 50 MeV. In nucleon spin flip we have evidence for an isovector, pseudoscalar resonance ((pi)') under the A(,2). The natural parity states : the (omega)(IJP = 01-), the A(,2) (IJP = 12+) and the (omega)(,g )(IJP = 03-) are strong features of the data. In the IJP = 01- partial wave thre is more cross-section than that expected for just the (omega)(783) tail.

Reactor cell assembly for use in spectroscopy and microscopy applications

DOEpatents

Grindstaff, Quirinus; Stowe, Ashley Clinton; Smyrl, Norm; Powell, Louis; McLane, Sam

2015-08-04

The present disclosure provides a reactor cell assembly that utilizes a novel design and that is wholly or partially manufactured from Aluminum, such that reactions involving Hydrogen, for example, including solid-gas reactions and thermal decomposition reactions, are not affected by any degree of Hydrogen outgassing. This reactor cell assembly can be utilized in a wide range of optical and laser spectroscopy applications, as well as optical microscopy applications, including high-temperature and high-pressure applications. The result is that the elucidation of the role of Hydrogen in the reactions studied can be achieved. Various window assemblies can be utilized, such that high temperatures and high pressures can be accommodated and the signals obtained can be optimized.

Analysis of fixed bed data for the extraction of a rate mechanism for the reaction of hematite with methane

DOE PAGES

Breault, Ronald W.; Monazam, Esmail R.

2015-04-01

In this study, chemical looping combustion is a promising technology for the capture of CO 2 involving redox materials as oxygen carriers. The effects of reduction conditions, namely, temperature and fuel partial pressure on the conversion products are investigated. The experiments were conducted in a laboratory fixed-bed reactor that was operated cyclically with alternating reduction and oxidation periods. Reactions are assumed to occur in the shell surrounding the particle grains with diffusion of oxygen to the surface from the grain core. Activation energies for the shell and core reactions range from 9 to 209 kJ/mol depending on the reaction step.

Turbulent piloted partially-premixed flames with varying levels of O2/N2: stability limits and PDF calculations

NASA Astrophysics Data System (ADS)

Juddoo, Mrinal; Masri, Assaad R.; Pope, Stephen B.

2011-12-01

This paper reports measured stability limits and PDF calculations of piloted, turbulent flames of compressed natural gas (CNG) partially-premixed with either pure oxygen, or with varying levels of O2/N2. Stability limits are presented for flames of CNG fuel premixed with up to 20% oxygen as well as CNG-O2-N2 fuel where the O2 content is varied from 8 to 22% by volume. Calculations are presented for (i) Sydney flame B [Masri et al. 1988] which uses pure CNG as well as flames B15 to B25 where the CNG is partially-premixed with 15-25% oxygen by volume, respectively and (ii) Sandia methane-air (1:3 by volume) flame E [Barlow et al. 2005] as well as new flames E15 and E25 that are partially-premixed with 'reconstituted air' where the O2 content in nitrogen is 15 and 25% by volume, respectively. The calculations solve a transported PDF of composition using a particle-based Monte Carlo method and employ the EMST mixing model as well as detailed chemical kinetics. The addition of oxygen to the fuel increases stability, shortens the flames, broadens the reaction zone, and shifts the stoichiometric mixture fraction towards the inner side of the jet. It is found that for pure CNG flames where the reaction zone is narrow (∼0.1 in mixture fraction space), the PDF calculations fail to reproduce the correct level of local extinction on approach to blow-off. A broadening in the reaction zone up to about 0.25 in mixture fraction space is needed for the PDF/EMST approach to be able to capture these finite-rate chemistry effects. It is also found that for the same level of partial premixing, increasing the O2/N2 ratio increases the maximum levels of CO and NO but shifts the peak to richer mixture fractions. Over the range of oxygenation investigated here, stability limits have shown to improve almost linearly with increasing oxygen levels in the fuel and with increasing the contribution of release rate from the pilot.

75 FR 49459 - Certain New Pneumatic Off-The-Road Tires from the People's Republic of China: Notice of Amended...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-13

... of China: Final Affirmative Determination of Sales at Less Than Fair Value and Partial Affirmative... Pneumatic Off-the-Road Tires from the People's Republic of China: Notice of Amended Final Affirmative...) (``OTR Tires Order''). As there is now a final and conclusive court decision in this action, we are...

Effects of Chamber Pressure and Partial Pressure of Water Vapor on Secondary Drying in Lyophilization.

PubMed

Searles, James A; Aravapalli, Sridhar; Hodge, Cody

2017-10-01

Secondary drying is the final step of lyophilization before stoppering, during which water is desorbed from the product to yield the final moisture content. We studied how chamber pressure and partial pressure of water vapor during this step affected the time course of water content of aqueous solutions of polyvinylpyrrolidone (PVP) in glass vials. The total chamber pressure had no effect when the partial pressure of water vapor was very low. However, when the vapor phase contained a substantial fraction of water vapor, the PVP moisture content was much higher. We carried out dynamic vapor sorption experiments (DVS) to demonstrate that the higher PVP moisture content was a straightforward result of the higher water vapor content in the lyophilizer. The results highlight that the partial pressure of water vapor is extremely important during secondary drying in lyophilization, and that lower chamber pressure set points for secondary drying may sometimes be justified as a strategy for ensuring low partial pressure of water vapor, especially for lyophilizers that do not inject dry gas to control pressure. These findings have direct application for process transfers/scale ups from freeze-dryers that do not inject dry gas for pressure control to those that do, and vice versa.

Improving esthetic results in benign parotid surgery: statistical evaluation of facelift approach, sternocleidomastoid flap, and superficial musculoaponeurotic system flap application.

PubMed

Bianchi, Bernardo; Ferri, Andrea; Ferrari, Silvano; Copelli, Chiara; Sesenna, Enrico

2011-04-01

The purpose of this article was to analyze the efficacy of facelift incision, sternocleidomastoid muscle flap, and superficial musculoaponeurotic system flap for improving the esthetic results in patients undergoing partial parotidectomy for benign parotid tumor resection. The usefulness of partial parotidectomy is discussed, and a statistical evaluation of the esthetic results was performed. From January 1, 1996, to January 1, 2007, 274 patients treated for benign parotid tumors were studied. Of these, 172 underwent partial parotidectomy. The 172 patients were divided into 4 groups: partial parotidectomy with classic or modified Blair incision without reconstruction (group 1), partial parotidectomy with facelift incision and without reconstruction (group 2), partial parotidectomy with facelift incision associated with sternocleidomastoid muscle flap (group 3), and partial parotidectomy with facelift incision associated with superficial musculoaponeurotic system flap (group 4). Patients were considered, after a follow-up of at least 18 months, for functional and esthetic evaluation. The functional outcome was assessed considering the facial nerve function, Frey syndrome, and recurrence. The esthetic evaluation was performed by inviting the patients and a blind panel of 1 surgeon and 2 secretaries of the department to give a score of 1 to 10 to assess the final cosmetic outcome. The statistical analysis was finally performed using the Mann-Whitney U test for nonparametric data to compare the different group results. P less than .05 was considered significant. No recurrence developed in any of the 4 groups or in any of the 274 patients during the follow-up period. The statistical analysis, comparing group 1 and the other groups, revealed a highly significant statistical difference (P < .0001) for all groups. Also, when group 2 was compared with groups 3 and 4, the difference was highly significantly different statistically (P = .0018 for group 3 and P = .0005 for group 4). Finally, when groups 3 and 4 were compared, the difference was not statistically significant (P = .3467). Partial parotidectomy is the real key point for improving esthetic results in benign parotid surgery. The evaluation of functional complications and the recurrence rate in this series of patients has confirmed that this technique can be safely used for parotid benign tumor resection. The use of a facelift incision alone led to a high statistically significant improvement in the esthetic outcome. When the facelift incision was used with reconstructive techniques, such as the sternocleidomastoid muscle flap or the superficial musculoaponeurotic system flap, the esthetic results improved further. Finally, no statistically significant difference resulted comparing the use of the superficial musculoaponeurotic system and the sternocleidomastoid muscle flap. Copyright © 2011 American Association of Oral and Maxillofacial Surgeons. Published by Elsevier Inc. All rights reserved.

Development of chemically bonded phosphate ceramics for stabilizing low-level mixed wastes

NASA Astrophysics Data System (ADS)

Jeong, Seung-Young

1997-11-01

Novel chemically bonded phosphate ceramics have been developed by acid-base reactions between magnesium oxide and an acid phosphate at room temperature for stabilizing U.S. Department of Energy's low-level mixed waste streams that include hazardous chemicals and radioactive elements. Newberyite (MgHPOsb4.3Hsb2O)-rich magnesium phosphate ceramic was formed by an acid-base reaction between phosphoric acid and magnesium oxide. The reaction slurry, formed at room-temperature, sets rapidly and forms stable mineral phases of newberyite, lunebergite, and residual MgO. Rapid setting also generates heat due to exothermic acid-base reaction. The reaction was retarded by partially neutralizing the phosphoric acid solution by adding sodium or potassium hydroxide. This reduced the rate of reaction and heat generation and led to a practical way of producing novel magnesium potassium phosphate ceramic. This ceramic was formed by reacting stoichiometric amount of monopotassium dihydrogen phosphate crystals, MgO, and water, forming pure-phase of MgKPOsb4.6Hsb2O (MKP) with moderate exothermic reaction. Using this chemically bonded phosphate ceramic matrix, low-level mixed waste streams were stabilized, and superior waste forms in a monolithic structure were developed. The final waste forms showed low open porosity and permeability, and higher compression strength than the Land Disposal Requirements (LDRs). The novel MKP ceramic technology allowed us to develop operational size waste forms of 55 gal with good physical integrity. In this improved waste form, the hazardous contaminants such as RCRA heavy metals (Hg, Pb, Cd, Cr, Ni, etc) were chemically fixed by their conversion into insoluble phosphate forms and physically encapsulated by the phosphate ceramic. In addition, chemically bonded phosphate ceramics stabilized radioactive elements such U and Pu. This was demonstrated with a detailed stabilization study on cerium used as a surrogate (chemically equivalent but nonradioactive) of U and Pu as well as on actual U-contaminated waste water. In particular, the leaching level of mercury in the Toxicity Characteristic Leaching Procedure (TCLP) test was reduced from 5000 to 0.00085 ppm, and the leaching level of cerium in the long term leaching test (ANS 16.1 test) was below the detection limit. These results show that the chemically bonded phosphate ceramics process may be a simple, inexpensive, and efficient method for stabilizing low-level mixed waste streams.

Mineral sulphide-lime reactions and effect of CaO/C mole ratio during carbothermic reduction of complex mineral sulphides

NASA Astrophysics Data System (ADS)

Hara, Yotamu Stephen Rainford

2014-01-01

Mineral sulphide (MS)-lime (CaO) ion exchange reactions (MS + CaO = MO + CaS) and the effect of CaO/C mole ratio during carbothermic reduction (MS + CaO + C = M + CaS + CO(g)) were investigated for complex froth flotation mineral sulphide concentrates. Phases in the partially and fully reacted samples were characterised by X-ray diffraction (XRD) and scanning electron microscopy (SEM). The primary phases during mineral sulphide-lime ion exchange reactions are Fe3O4, CaSO4 Cu2S, and CaS. A complex liquid phase of Ca2CuFeO3S forms during mineral sulphide-lime exchange reactions above 1173 K. The formation mechanisms of Ca2CuFeO3S liquid phase are determined by characterising the partially reacted samples. The reduction rate and extent of mineral sulphides in the presence of CaO and C increase with the increase in CaO/C ratio. The metallic phases are surrounded by the CaS rich phase at CaO/C > 1, but the metallic phases and CaS are found as separate phases at CaO/C < 1. Experimental results show that the stoichiometric ratio of carbon should be slightly higher than that of CaO. The reactions between CaO and gangue minerals (SiO2 and Al2O3) are only observed at CaO/C > 1 and the reacted samples are excessively sintered.

Alpha-capture reaction rates for 22 Ne (α , n) via sub-Coulomb alpha-transfer and its effect on final abundances of s-process isotopes

NASA Astrophysics Data System (ADS)

Jayatissa, Heshani; Rogachev, Grigory; Koshchiy, Yevgeny; Goldberg, Vladilen; Hooker, Joshua; Hunt, Curtis; Magana, Cordero; Roeder, Brian; Saastamoinen, Antti; Spiridon, Alexandria; Upadhyayula, Sriteja; Trippella, Oscar

2017-09-01

The 22 Ne (α , n) reaction is a very important neutron source reaction for the slow neutron capture process (s-process) in asymptotic giant branch stars. These direct measurements are very difficult to carry out at the energy regimes of interest for astrophysics (Gamow energies) due to the extremely small reaction cross section. The large uncertainties introduced when extrapolating direct measurements at high energies down to the Gamow energies can be overcome by measuring the Asymptotic Normalization Coefficients (ANC) of the relevant states using α-transfer reactions at sub-Coulomb energies to reduce the optical model dependence. The study of the 22Ne(6Li,d) and 22Ne(7Li,t) reaction was carried out at the Cyclotron Institute at Texas A&M University. The α-ANC measurements for the near α-threshold resonances of 26Mg provide constraints for the 22Ne(α,n) reaction rate. The effect of this reaction rate on the final abundances of the s-process isotopes will be discussed.

Thermodynamic models for bounding pressurant mass requirements of cryogenic tanks

NASA Technical Reports Server (NTRS)

Vandresar, Neil T.; Haberbusch, Mark S.

1994-01-01

Thermodynamic models have been formulated to predict lower and upper bounds for the mass of pressurant gas required to pressurize a cryogenic tank and then expel liquid from the tank. Limiting conditions are based on either thermal equilibrium or zero energy exchange between the pressurant gas and initial tank contents. The models are independent of gravity level and allow specification of autogenous or non-condensible pressurants. Partial liquid fill levels may be specified for initial and final conditions. Model predictions are shown to successfully bound results from limited normal-gravity tests with condensable and non-condensable pressurant gases. Representative maximum collapse factor maps are presented for liquid hydrogen to show the effects of initial and final fill level on the range of pressurant gas requirements. Maximum collapse factors occur for partial expulsions with large final liquid fill fractions.

Isotopic effects in the collinear reactive FHH system

NASA Technical Reports Server (NTRS)

Lepetit, B.; Launay, J. M.; Le Dourneuf, M.

1986-01-01

Exact quantum reaction probabilities for a collinear model of the F + HH, HD, DD and DH reactions on the MV potential energy surface have been computed using hyperspherical coordinates. The results, obtained up to a total energy of 1.8 eV, show three main features: (1) resonances, whose positions and widths are analyzed simply in the hyperspherical formalism; (2) a slowly varying background increasing for FHD, decreasing for FDH, and oscillating for FHH and FDD, whose variations are interpreted by classical dynamics; and (3) partial reaction probabilities revealing decreasing vibrational adiabaticity in the order FHH-FDD-FHD-FDH.

Non-invasive estimation of dissipation from non-equilibrium fluctuations in chemical reactions.

PubMed

Muy, S; Kundu, A; Lacoste, D

2013-09-28

We show how to extract an estimate of the entropy production from a sufficiently long time series of stationary fluctuations of chemical reactions. This method, which is based on recent work on fluctuation theorems, is direct, non-invasive, does not require any knowledge about the underlying dynamics and is applicable even when only partial information is available. We apply it to simple stochastic models of chemical reactions involving a finite number of states, and for this case, we study how the estimate of dissipation is affected by the degree of coarse-graining present in the input data.

Series: Utilization of Differential Equations and Methods for Solving Them in Medical Physics (4).

PubMed

Murase, Kenya

2016-01-01

Partial differential equations are often used in the field of medical physics. In this (final) issue, the methods for solving the partial differential equations were introduced, which include separation of variables, integral transform (Fourier and Fourier-sine transforms), Green's function, and series expansion methods. Some examples were also introduced, in which the integral transform and Green's function methods were applied to solving Pennes' bioheat transfer equation and the Fourier series expansion method was applied to Navier-Stokes equation for analyzing the wall shear stress in blood vessels.Finally, the author hopes that this series will be helpful for people who engage in medical physics.

NREL Establishes World Record for Solar Hydrogen Production | News | News |

Science.gov Websites

acid/water solution (electrolyte) where the water-splitting reaction occurs to form hydrogen and oxygen efficiency and to partially protect the critical underlying layers from the corrosive electrolyte solution

Synchronization of coupled large-scale Boolean networks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Fangfei, E-mail: li-fangfei@163.com

2014-03-15

This paper investigates the complete synchronization and partial synchronization of two large-scale Boolean networks. First, the aggregation algorithm towards large-scale Boolean network is reviewed. Second, the aggregation algorithm is applied to study the complete synchronization and partial synchronization of large-scale Boolean networks. Finally, an illustrative example is presented to show the efficiency of the proposed results.

10 CFR 2.629 - Finality of partial decision on site suitability issues in a combined license proceeding.

Code of Federal Regulations, 2010 CFR

2010-01-01

... a combined license proceeding. 2.629 Section 2.629 Energy NUCLEAR REGULATORY COMMISSION RULES OF... Work Authorizations Early Partial Decisions on Site Suitability-Combined License Under 10 Cfr Part 52... complete and acceptable for docketing under § 2.101(a)(3), the Director of the Office of New Reactors or...

78 FR 65277 - Certain Frozen Warmwater Shrimp From the People's Republic of China: Partial Rescission of...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-10-31

... Shrimp From the People's Republic of China: Partial Rescission of Administrative Review; 2012-2013 AGENCY... shrimp (``shrimp'') from the People's Republic of China (``PRC'') covering the period February 1, 2012... published the final results of the seventh administrative review of shrimp (``AR7'') from the PRC, in which...

Deflagration of thermite - ammonium nitrate based propellant mixture

NASA Astrophysics Data System (ADS)

Duraes, Luisa; Morgado, Joel; Portugal, Antonio; Campos, Jose

2001-06-01

Reaction between iron oxide (Fe2O3) and aluminum (Al) is the reference of the classic thermite compositions. The efficency of the reaction, for a given initial composition of Fe2O3 and Al, is evaluated by the final temperature and by the mass ratio of Al2O3 /AlO in products of combustion (in condensed phase). In order to increase pressure in products of thermite reaction, the original composition is mixed, with an original twin screw extruder, with a propellant binder composed of ammonium and sodium nitrates, initialy solved in formamide (CH3NO) and mixed with a polyurethane solution. The products of combustion and pyrolysis of this binder, reacting with thermite products, generates high pressure and high temperature conditions. These experimental conditions are also predicted using THOR code. The study presents DSC and TGA results of components and mixtures, and correlates them to the ignition phenomena and reaction properties. The regression rate of combustion and final attained temperature and pressure, in a closed confinement, as a function of composition of thermite components/propellant binder, are presented and discussed. They show the influence of gaseous combustion and pyrolysis products of binder in final reaction.

Linking Metal Ions via Inorganic Click (iClick) Reactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Veige, Adam

2015-11-17

This final report discusses the major objectives of the project, a discussion of the objectives achieved, a discussion of the objectives that failed, and finally, a discussion of future directions given the new knowledge obtained. This one-year seed project (with one year no-cost extension) contained three objectives: A) Expand the scope of iClick synthesis beyond AuI/AuI reactions. B) Elucidate a CuI-catalyzed iClick reaction. C) Synthesize and characterize tri- and tetra-metallic complexes as models for metallopolymers. Objectives A and C were achieved, whereas only parts of objective B were achieved.

The γ p →p η η reaction in an effective Lagrangian model

NASA Astrophysics Data System (ADS)

Liu, Bo-Chao; Chen, Shao-Fei

2017-11-01

In this paper, we investigate the γ p →p η η reaction within an effective Lagrangian approach and isobar model. We consider the contributions from the intermediate N*(1535 ) , N*(1650 ) , N*(1710 ) , and N*(1720 ) isobars which finally decay to the N η state. It is found that the excitation of the N*(1535 ) dominates this reaction close to threshold and ρ meson exchange plays the most important role for the excitation of nucleon resonances. Therefore, this reaction offers a potentially good place to study the properties of nucleon resonances and their couplings to the N ρ channel. Predictions for angular distributions and invariant mass spectra of final particles are also presented for future comparison with data.

Enhanced Electro-Kinetics of C-C Bond-Splitting during Ethanol Oxidation Reaction using Pt/Rh/Sn Catalyst with a Partially Oxidized Pt and Rh Core and a SnO2 Shell

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, G.; Su, D.; Frenkel, A. I.

Direct ethanol fuel cell (DEFC) is a promising technology for generating electricity via the electro-oxidation of liquid ethanol. Its implementation requires the development of anode catalysts capable of producing CO 2 and yielding 12-electron transfer through breaking C-C bond of ethanol. Here we presented comprehensive studies of electro-kinetics of the CO 2 generation on Pt/Rh/Sn ternary catalysts. Our studies showed that, for the first time, the tri–phase PtRhOx- SnO 2 catalysts with a partially oxidized Pt and Rh core and a SnO 2 shell, validated by X-ray absorption analyses and scanning transmission electron microscope-electron energy loss spectroscopy line scan, coincidedmore » with a 2.5-fold increase in the CO 2 generation rate towards ethanol oxidation reaction, compared with the bi-phase PtRh-SnO 2 catalysts with a metallic PtRh alloy core and commercial Pt. These studies provided insight on the design of a new genre of electro-catalysts with a partially oxidized noble metal.« less

Photon beam asymmetry Σ in the reaction γ → p → pω for Eγ = 1.152 to 1.876 GeV

NASA Astrophysics Data System (ADS)

Collins, P.; Ritchie, B. G.; Dugger, M.; Klein, F. J.; Anisovich, A. V.; Klempt, E.; Nikonov, V. A.; Sarantsev, A.; Adhikari, K. P.; Adhikari, S.; Adikaram, D.; Akbar, Z.; Anefalos Pereira, S.; Avakian, H.; Ball, J.; Baltzell, N. A.; Bashkanov, M.; Battaglieri, M.; Batourine, V.; Bedlinskiy, I.; Biselli, A. S.; Boiarinov, S.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Cao, Frank Thanh; Cao, T.; Carman, D. S.; Celentano, A.; Charles, G.; Chetry, T.; Ciullo, G.; Clark, L.; Cole, P. L.; Contalbrigo, M.; Cortes, O.; Crede, V.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Defurne, M.; Deur, A.; Djalali, C.; Dupre, R.; Egiyan, H.; El Alaoui, A.; El Fassi, L.; Eugenio, P.; Fedotov, G.; Filippi, A.; Fleming, J. A.; Ghandilyan, Y.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Glazier, D. I.; Gleason, C.; Golovatch, E.; Gothe, R. W.; Griffioen, K. A.; Guidal, M.; Hafidi, K.; Hakobyan, H.; Hanretty, C.; Harrison, N.; Hattawy, M.; Heddle, D.; Hicks, K.; Hollis, G.; Holtrop, M.; Hughes, S. M.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Jenkins, D.; Jiang, H.; Jo, H. S.; Joosten, S.; Keller, D.; Khachatryan, G.; Khachatryan, M.; Khandaker, M.; Kim, A.; Kim, W.; Klein, A.; Kubarovsky, V.; Kuleshov, S. V.; Lanza, L.; Lenisa, P.; Livingston, K.; MacGregor, I. J. D.; Markov, N.; McKinnon, B.; Meyer, C. A.; Meziani, Z. E.; Mineeva, T.; Mokeev, V.; Montgomery, R. A.; Movsisyan, A.; Munevar, E.; Munoz Camacho, C.; Nadel-Turonski, P.; Net, L. A.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Osipenko, M.; Ostrovidov, A. I.; Paolone, M.; Paremuzyan, R.; Park, K.; Pasyuk, E.; Phelps, W.; Pisano, S.; Pogorelko, O.; Price, J. W.; Procureur, S.; Prok, Y.; Protopopescu, D.; Raue, B. A.; Ripani, M.; Rizzo, A.; Rosner, G.; Sabatié, F.; Salgado, C.; Schumacher, R. A.; Sharabian, Y. G.; Simonyan, A.; Skorodumina, Iu.; Smith, G. D.; Sober, D. I.; Sokhan, D.; Sparveris, N.; Stankovic, I.; Stepanyan, S.; Strakovsky, I. I.; Strauch, S.; Taiuti, M.; Ungaro, M.; Voskanyan, H.; Voutier, E.; Walford, N. K.; Watts, D. P.; Wei, X.; Wood, M. H.; Zachariou, N.; Zhang, J.; Zhao, Z. W.

2017-10-01

Photon beam asymmetry Σ measurements for ω photoproduction in the reaction γ → p → ωp are reported for photon energies from 1.152 to 1.876 GeV. Data were taken using a linearly-polarized tagged photon beam, a cryogenic hydrogen target, and the CLAS spectrometer in Hall B at Jefferson Lab. The measurements obtained markedly increase the size of the database for this observable, extend coverage to higher energies, and resolve discrepancies in previously published data. Comparisons of these new results with predictions from a chiral-quark-based model and from a dynamical coupled-channels model indicate the importance of interferences between t-channel meson exchange and s- and u-channel contributions, underscoring sensitivity to the nucleon resonances included in those descriptions. Comparisons with the Bonn-Gatchina partial-wave analysis indicate the Σ data reported here help to fix the magnitudes of the interference terms between the leading amplitudes in that calculation (Pomeron exchange and the resonant portion of the JP = 3 /2+ partial wave), as well as the resonant portions of the smaller partial waves with JP = 1 /2-, 3 /2-, and 5 /2+.

A similarity measure for partially folded proteins: application to unfolded and native-like conformational fluctuations

NASA Astrophysics Data System (ADS)

Larios, Edgar; Yang, Wei Y.; Schulten, K.; Gruebele, M.

2004-12-01

Computing the root-mean-square deviation (RMSD) of a partially folded protein structure from the folded state requires the two structures to be translationally and rotationally aligned. We examine the constraint matrix L that preserves orthogonality of the rotation matrix during minimization of the RMSD. L is proportional to the sensitivity of the RMSD to the rotational alignment matrix. Its trace yields an isotropic reaction coordinate, while its off-diagonal matrix elements are related to the moment of inertia derivative tensor that encodes anisotropic information about the structure. We use L to compare λ-repressor fragment 6-85 (λ 6-85) to several partially folded structures obtained from molecular dynamics simulation (MD), and find that L as a reaction coordinate indeed encodes some information about protein topology. We also apply C α RMSD, L and tryptophan sidechain mobility as criteria for native state structural fluctuations of several λ 6-85 mutants. The mutants' denaturation curves and fluorescence quenching are measured experimentally for comparison. The results are in accord with a recent proposal that structural fluctuations near the chromophore can induce increased native state fluorescence or hyperfluorescence during unfolding of proteins.

Enhanced Electro-Kinetics of C-C Bond-Splitting during Ethanol Oxidation Reaction using Pt/Rh/Sn Catalyst with a Partially Oxidized Pt and Rh Core and a SnO2 Shell

DOE PAGES

Yang, G.; Su, D.; Frenkel, A. I.; ...

2016-09-04

Direct ethanol fuel cell (DEFC) is a promising technology for generating electricity via the electro-oxidation of liquid ethanol. Its implementation requires the development of anode catalysts capable of producing CO 2 and yielding 12-electron transfer through breaking C-C bond of ethanol. Here we presented comprehensive studies of electro-kinetics of the CO 2 generation on Pt/Rh/Sn ternary catalysts. Our studies showed that, for the first time, the tri–phase PtRhOx- SnO 2 catalysts with a partially oxidized Pt and Rh core and a SnO 2 shell, validated by X-ray absorption analyses and scanning transmission electron microscope-electron energy loss spectroscopy line scan, coincidedmore » with a 2.5-fold increase in the CO 2 generation rate towards ethanol oxidation reaction, compared with the bi-phase PtRh-SnO 2 catalysts with a metallic PtRh alloy core and commercial Pt. These studies provided insight on the design of a new genre of electro-catalysts with a partially oxidized noble metal.« less

Disentangling the dynamical origin of P11 nucleon resonances.

PubMed

Suzuki, N; Juliá-Díaz, B; Kamano, H; Lee, T-S H; Matsuyama, A; Sato, T

2010-01-29

We show that two almost degenerate poles near the piDelta threshold and the next higher mass pole in the P11 partial wave of piN scattering evolve from a single bare state through its coupling with piN, etaN, and pipiN reaction channels. This finding provides new information on understanding the dynamical origins of the Roper N{*}(1440) and N{*}(1710) resonances listed by Particle Data Group. Our results for the resonance poles in other piN partial waves are also presented.

Differential influence of clonal integration on morphological and growth responses to light in two invasive herbs.

PubMed

Xu, Cheng-Yuan; Schooler, Shon S; Van Klinken, Rieks D

2012-01-01

In contrast to seeds, high sensitivity of vegetative fragments to unfavourable environments may limit the expansion of clonal invasive plants. However, clonal integration promotes the establishment of propagules in less suitable habitats and may facilitate the expansion of clonal invaders into intact native communities. Here, we examine the influence of clonal integration on the morphology and growth of ramets in two invasive plants, Alternanthera philoxeroides and Phyla canescens, under varying light conditions. In a greenhouse experiment, branches, connected ramets and severed ramets of the same mother plant were exposed under full sun and 85% shade and their morphological and growth responses were assessed. The influence of clonal integration on the light reaction norm (connection×light interaction) of daughter ramets was species-specific. For A. philoxeroides, clonal integration evened out the light response (total biomass, leaf mass per area, and stem number, diameter and length) displayed in severed ramets, but these connection×light interactions were largely absent for P. canescens. Nevertheless, for both species, clonal integration overwhelmed light effect in promoting the growth of juvenile ramets during early development. Also, vertical growth, as an apparent shade acclimation response, was more prevalent in severed ramets than in connected ramets. Finally, unrooted branches displayed smaller organ size and slower growth than connected ramets, but the pattern of light reaction was similar, suggesting mother plants invest in daughter ramets prior to their own branches. Clonal integration modifies light reaction norms of morphological and growth traits in a species-specific manner for A. philoxeroides and P. canescens, but it improves the establishment of juvenile ramets of both species in light-limiting environments by promoting their growth during early development. This factor may be partially responsible for their ability to successfully colonize native plant communities.

Synthesis and characterization of P-doped amorphous and nanocrystalline Si

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Jialing; Ganguly, Shreyashi; Sen, Sabyasachi

Intentional impurity doping lies at the heart of the silicon technology. The dopants provide electrons or holes as necessary carriers of the electron current and can significantly modify the electric, optical and magnetic properties of the semiconductors. P-doped amorphous Si (a-Si) was prepared by a solid state and solution metathesis reaction of a P-doped Zintl phase precursor, NaSi 0.99P 0.01, with an excess of NH 4X (X = Br, I). After the salt byproduct was removed from the solid state reaction, the a-Si material was annealed at 600 °C under vacuum for 2 h, resulting in P-doped nanocrystalline Si (nc-Si)more » material embedded in a-Si matrix. The product from the solution reaction also shows a combination of nc-Si embedded in a-Si; however, it was fully converted to nc-Si after annealing under argon at 650 °C for 30 min. Powder X-ray diffraction (XRD) and high resolution transmission electron microscopy (HRTEM) show the amorphous nature of the P-doped Si material before the annealing and the nanocrystallinity after the annealing. Fourier Transform Infrared (FTIR) spectroscopy shows that the P-doped Si material surface is partially capped by H and O or with solvent. Finally, electron microprobe wavelength dispersive spectroscopy (WDS) as well as energy dispersive spectroscopy (EDS) confirm the presence of P in the Si material. 29Si and 31P solid state magic-angle-spinning nuclear magnetic resonance (MAS NMR) spectroscopy data provide the evidence of P doping into the Si structure with the P concentration of approximately 0.07 at.%.« less

The Differential Cross Section and Λ Recoil Polarization from γδ -> Κ0(ρ)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Compton, Nicholas; Thomas Jefferson National Accelerator Facility

2017-04-30

Presented is the analysis of the differential cross section and Λ recoil polarization from the reaction γδ -> Κ0(ρ). This work measured these observables over beam energies from 0.90 GeV to 3.0 GeV. These measurements are the first in this channel to cover such a wide range of energies. The data were taken using the CEBAF Large Acceptance Spectrometer (CLAS) at Jefferson Laboratory (JLAB) along with a tagged photon beam. This analysis was completed by identifying events of interest that decayed into the final state topology of π-π+,π-&rho'(ρ). Through conservation of energy and momentum, the Κ0, Λ and missing massmore » of the spectator proton were reconstructed. Utilizing the same analysis techniques, the observables were measured on two different experiments with good agreement. Photoproduction of strange mesons from the neutron are difficult to measure, consequently there are only a few measurements of this kind. Despite that, these reactions supply essential complementary data to those on the proton. The differential cross sections and the recoil polarization extracted, span the region where new nucleon resonances have been found from studies of the reaction γρ -> Κ+Λ. Comparisons between the Κ+Λ and Κ0Λ cross section demonstrate that possible interference terms near 1900 MeV are less pronounced in the latter. This unexpected result inspired a partial wave analyses (PWA) to be fitted to the data. The fit solution shows that this measurement fostered an improvement on the knowledge of observed resonance parameters, necessary to understanding these excited states. The study of nucleon resonances is a key motivating factor since the resonance masses can be calculated from the theory of the strong nuclear force, called quantum chromodynamics, or QCD.« less

Resonance production in the reaction π±p→K s0K ±p at 30 and 50 GeV/ c

NASA Astrophysics Data System (ADS)

Cleland, W. E.; Delfosse, A.; Dorsaz, P.-A.; Gloor, J.-L.; Kienzle-Focacci, M. N.; Mancarella, G.; Martin, A. D.; Martin, M.; Muhlemann, P.; Nef, C.; Pal, T.; Rutschmann, J.; Zeidler, H.

1982-11-01

The mass and momentum transfer spectra of the charged K overlineK system produced in the reaction π±p→K s0K ±p are analyzed. The data have been collected at the CERN SPS with the Geneva-Lausanne two-arm, non-magnetic spectrometer at 30 and 50 GeV/ c incident momenta. The general features of the reactions at these energies and the results of partial-wave analyses of the two kaon system are presented. The channel is dominated by the diffractive production of even spin resonances. The spin 4 recurrence of the A 2(1320) is clearly observed at 2040 MeV ( Γ=380 MeV. A new resonance is observed with a mass M=2450MeV and a width Γ=400 MeV; the quantum numbers of this state are found to be IG( JPC)=1 -(6 ++) . The analysis also shows the decay of the decay of the meson ϱ'(1600) through the K overlineK channel at both energies. The production amplitudes are determined both as a function of the K overlineK effective mass and of the momentum transfer. Isoscalar natural parity exchange is dominant. The energy dependence between 10 and 50 GeV/ c is shown to be well described by a Regge pole model based on the f-dominated pomeron hypothesis. We compare the production mechanisms of the 2 + resonances A 2(1320) and K ∗(1430). Finally, we estimate the K overlineK branching ratios of the spin 4 A 2(2040) and spin 6 A 2(2450) resonances.

Critical time scales for advection-diffusion-reaction processes.

PubMed

Ellery, Adam J; Simpson, Matthew J; McCue, Scott W; Baker, Ruth E

2012-04-01

The concept of local accumulation time (LAT) was introduced by Berezhkovskii and co-workers to give a finite measure of the time required for the transient solution of a reaction-diffusion equation to approach the steady-state solution [A. M. Berezhkovskii, C. Sample, and S. Y. Shvartsman, Biophys. J. 99, L59 (2010); A. M. Berezhkovskii, C. Sample, and S. Y. Shvartsman, Phys. Rev. E 83, 051906 (2011)]. Such a measure is referred to as a critical time. Here, we show that LAT is, in fact, identical to the concept of mean action time (MAT) that was first introduced by McNabb [A. McNabb and G. C. Wake, IMA J. Appl. Math. 47, 193 (1991)]. Although McNabb's initial argument was motivated by considering the mean particle lifetime (MPLT) for a linear death process, he applied the ideas to study diffusion. We extend the work of these authors by deriving expressions for the MAT for a general one-dimensional linear advection-diffusion-reaction problem. Using a combination of continuum and discrete approaches, we show that MAT and MPLT are equivalent for certain uniform-to-uniform transitions; these results provide a practical interpretation for MAT by directly linking the stochastic microscopic processes to a meaningful macroscopic time scale. We find that for more general transitions, the equivalence between MAT and MPLT does not hold. Unlike other critical time definitions, we show that it is possible to evaluate the MAT without solving the underlying partial differential equation (pde). This makes MAT a simple and attractive quantity for practical situations. Finally, our work explores the accuracy of certain approximations derived using MAT, showing that useful approximations for nonlinear kinetic processes can be obtained, again without treating the governing pde directly.

Model Orlando regionally efficient travel management coordination center (MORE TMCC), phase II : final report.

DOT National Transportation Integrated Search

2012-09-01

The final report for the Model Orlando Regionally Efficient Travel Management Coordination Center (MORE TMCC) presents the details of : the 2-year process of the partial deployment of the original MORE TMCC design created in Phase I of this project...

Low temperature hydrogen production during experimental hydration of partially-serpentinized dunite

NASA Astrophysics Data System (ADS)

Miller, Hannah M.; Mayhew, Lisa E.; Ellison, Eric T.; Kelemen, Peter; Kubo, Mike; Templeton, Alexis S.

2017-07-01

Dissolved hydrogen is common in mafic and ultramafic aquifers; however, the water/rock reactions that give rise to hydrogen production at near-surface temperatures are enigmatic. Similarly, mineral hydration experiments have not yet unequivocally demonstrated whether H2 can be produced at low-temperatures at significant rates from reaction of aqueous fluids with basalts and peridotites for prolonged amounts of time. We conducted laboratory-based water/rock reactions between partially serpentinized Oman dunite and a simulated Oman rainwater (RW) media, as well as a simulated seawater (SW) media, to quantify H2 generation rates at 100 °C. Throughout more than 9 months of water/rock reaction, extensive hydrogen production and consumption were observed in RW and SW media. In the first 24 h of reaction in anoxic fluids containing only dissolved N2 and CO2, the room-temperature pH in both RW and SW media increased from 6.5 to ∼9, and the average pH then remained relatively constant at pH 8.5 (±0.5 pH) for the duration of the experiments. We also measured some of the highest hydrogen concentrations observed in experimental low-temperature serpentinization reactions. The maximum measured H2 concentrations in SW media were 470 nmol H2 per g mineral after ∼3 months, while RW media H2 concentrations reached 280 nmol/g H2 after ∼3 months. After reaching micromolar dissolved H2(aq), the H2 concentrations notably declined, and CO2 was almost fully consumed. We measured the formation of formate (up to 98 μM) and acetate (up to 91 μM) associated with a drawdown of H2 and CO2 in the experiments. No CH4 or carbonate formation was observed. To identify reactions giving rise to low-temperature hydrogen production, the mineralogy and oxidation state of the Fe-bearing species in the dunite were extensively characterized before and after reaction using Raman spectroscopy, Quantitative Evaluation of Minerals by SCANing electron microscopy (QEMSCAN), powder X-ray diffraction (XRD), magnetic susceptibility, scanning electron microscopy (SEM), and Fe K-edge X-ray absorption near edge structure (XANES) spectroscopic techniques. The mineralogy of the solid starting material was dominated by olivine and serpentine with minor brucite, pyroxene and spinel. After reaction, additional serpentine and magnetite could be detected as reaction products, and pre-existing brucite was consumed. No changes were observed in the abundance or grain sizes of olivine or pyroxene. Thus, we propose that the destabilization of Fe(II)-bearing brucite and the subsequent oxidation of the aqueous Fe(II) to form magnetite and Fe(III)-rich serpentine give rise to H2 production at 100 °C. This work demonstrates that dissolved hydrogen and low molecular weight organic acids can be produced by the reaction of labile Fe(II)-bearing minerals generated during a prior stage of water/rock reactions. In particular, progressive alteration of partially-serpentinized peridotites containing brucite may generate sufficient electron donors to fuel in-situ subsurface microbial activity.

Connection between angle-dependent phase ambiguities and the uniqueness of the partial-wave decomposition

NASA Astrophysics Data System (ADS)

Švarc, A.; Wunderlich, Y.; Osmanović, H.; Hadžimehmedović, M.; Omerović, R.; Stahov, J.; Kashevarov, V.; Nikonov, K.; Ostrick, M.; Tiator, L.; Workman, R.

2018-05-01

Unconstrained partial -wave amplitudes, obtained at discrete energies from fits to complete sets of eight independent observables, may be used to reconstruct reaction amplitudes. These partial-wave amplitudes do not vary smoothly with energy and are in principle nonunique. We demonstrate how this behavior can be ascribed to the continuum ambiguity. Starting from the spinless scattering case, we show how an unknown overall phase, depending on energy and angle, mixes the structures seen in the associated partial-wave amplitudes. This process is illustrated using a simple toy model. We then apply these principles to pseudoscalar meson photoproduction, showing how the above effect can be removed through a phase rotation, allowing a consistent comparison with model amplitudes. The effect of this phase ambiguity is also considered for Legendre expansions of experimental observables.

Time-Resolved and Operando XAS Studies on Heterogeneous Catalysts - From the Gas Phase Towards Reactions in Supercritical Fluids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grunwaldt, Jan-Dierk; Baiker, Alfons

2007-02-02

x-ray absorption spectroscopy is a well-suited technique to uncover the structure of heterogeneous catalysts under reaction conditions. Different aspects of in situ cell design suitable for dynamic and catalytic studies are discussed. In addition, criteria are presented that allow estimating the influence external and internal mass transfer. Starting with studies on gas-solid reactions, including structure-activity relationships, this concept is extended to liquid-solid reactions, reactions at high pressure and in supercritical fluids. The following examples are discussed in more detail: partial oxidation of methane over Pt-Rh/Al2O3, reduction of a Cu/ZnO catalyst, alcohol oxidation over Bi-promoted Pd/Al2O3 in liquid phase and overmore » Pd/Al2O3 in supercritical CO2, and batch reactions (e.g. CO2-fixation over zinc-based catalysts)« less

Partial melting of the Allende (CV3) meteorite - Implications for origins of basaltic meteorites

NASA Technical Reports Server (NTRS)

Jurewicz, A. J. G.; Mittlefehldt, D. W.; Jones, J. H.

1991-01-01

Eucrites and angrites are distinct types of basaltic meteorites whose origins are poorly known. Experiments in which samples of the Allende (CV3) carbonaceous chondrite were partially melted indicate that partial melts can resemble either eucrites or angrites, depending only on the oxygen fugacity. Melts are eucritic if this variable is below that of the iron-wuestite buffer or angritic if above it. With changing pressure, the graphite-oxygen redox reaction can produce oxygen fugacities that are above or below those of the iron-wuestite buffer. Therefore, a single, homogeneous, carbonaceous planetoid greater than 110 kilometers in radius could produce melts of drastically different composition, depending on the depth of melting.

On two parabolic systems: Convergence and blowup

NASA Astrophysics Data System (ADS)

Huang, Yamin

1998-12-01

This dissertation studies two parabolic systems. It consists of two parts. In part one (chapter one), we prove a convergence result, namely, the solution (AK,/ BK) of a system of chemical diffusion-reaction equations (with reaction rate K) converges to the solution (A, B) of a diffusion- instantaneous-reaction equation. To prove our main result, we use some L1 and L2 'energy' estimates and a compactness result due to Aubin (1). As a by-product we also prove that as K approaches infinity, the limit solution exhibits phase separation between A and B. In part two (chapter two), we study the blowup rate for a system of heat equations ut=/Delta u,/ vt=/Delta v in a bounded domain Ωtimes(0,T) coupled in the nonlinear Neumann boundary conditions [/partial u/over/partial n]=vp,/ [/partial v/over/partial n]=uq on ∂Omega×[ 0,T), where p>0,/ q>0,/ pq>1 and n is the exterior normal vector on ∂Omega. Under certain assumptions, we establish exact blowup rate which generalizes the corresponding results of some authors' recent work including Deng (2), Deng-Fila-Levine (3) and Hu-Yin (4). ftn (1) J. P. A scUBIN, Un theoreme de compacite, C. R. Acad. Sci., 256(1963), pp. 5042-5044. (2) K. D scENG, Blow-up rates for parabolic systems, Z. Angew. Math. Phys., 47(1996), No. 1, pp. 132-143. (3) K. D scENG, M. F scILA AND H. A. L scEVINE, On critical exponents for a system of heat equations coupled in the boundary conditions, Acta Math. Univ. Comenian. (N.S.), 36(1994), No. 2, pp. 169-192. (4) B. H scU scAND H. M. Y scIN, The profile near blowup time for solutions of the heat equation with a nonlinear boundary condition, Trans. Amer. Math. Soc., 346(1994), pp. 117-135.

Publisher's Note: Branching ratio of the electromagnetic decay of the Σ+(1385) Phys. Rev. D 85, 052004 (2012)

NASA Astrophysics Data System (ADS)

Keller, D.; Hicks, K.; Adhikari, K. P.; Adikaram, D.; Amaryan, M. J.; Anghinolfi, M.; Baghdasaryan, H.; Ball, J.; Battaglieri, M.; Bedlinskiy, I.; Biselli, A. S.; Bookwalter, C.; Boiarinov, S.; Branford, D.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Carman, D. S.; Celentano, A.; Chandavar, S.; Cole, P. L.; Contalbrigo, M.; Crede, V.; D'Angelo, A.; Daniel, A.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Djalali, C.; Doughty, D.; Dupre, R.; El Alaoui, A.; El Fassi, L.; Elouadrhiri, L.; Eugenio, P.; Fedotov, G.; Gabrielyan, M. Y.; Gevorgyan, N.; Gilfoyle, G. P.; Giovanetti, K. L.; Gohn, W.; Golovatch, E.; Gothe, R. W.; Graham, L.; Griffioen, K. A.; Guidal, M.; Guler, N.; Guo, L.; Hafidi, K.; Hakobyan, H.; Holtrop, M.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Jo, H. S.; Joo, K.; Khandaker, M.; Khetarpal, P.; Kim, A.; Kim, W.; Klein, F. J.; Kubarovsky, A.; Kubarovsky, V.; Kuleshov, S. V.; Lu, H. Y.; MacGregor, I. J. D.; Mao, Y.; Markov, N.; Mayer, M.; McKinnon, B.; Meyer, C. A.; Mineeva, T.; Mirazita, M.; Mokeev, V.; Moutarde, H.; Munevar, E.; Nadel-Turonski, P.; Nasseripour, R.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Osipenko, M.; Ostrovidov, A. I.; Paolone, M.; Pappalardo, L.; Paremuzyan, R.; Park, K.; Park, S.; Pasyuk, E.; Anefalos Pereira, S.; Pisano, S.; Pogorelko, O.; Pozdniakov, S.; Procureur, S.; Prok, Y.; Protopopescu, D.; Raue, B. A.; Ricco, G.; Rimal, D.; Ripani, M.; Ritchie, B. G.; Rosner, G.; Rossi, P.; Sabatié, F.; Saini, M. S.; Salgado, C.; Schott, D.; Schumacher, R. A.; Seraydaryan, H.; Sharabian, Y. G.; Smith, E. S.; Smith, G. D.; Sober, D. I.; Sokhan, D.; Stepanyan, S. S.; Stepanyan, S.; Stoler, P.; Strauch, S.; Taiuti, M.; Tang, W.; Taylor, C. E.; Tkachenko, S.; Vernarsky, B.; Vineyard, M. F.; Vlassov, A. V.; Voskanyan, H.; Voutier, E.; Watts, D. P.; Wood, M. H.; Zachariou, N.; Zana, L.; Zhao, B.; Zhao, Z. W.

2012-03-01

The CLAS detector was used to obtain the first ever measurement of the electromagnetic decay of the $\\Sigma^{*+}(1385)$ from the reaction $\\gamma p \\to K^0 \\Sigma^{*+}(1385)$. A real photon beam with a maximum energy of 3.8 GeV was incident on a liquid-hydrogen target, resulting in the photoproduction of the kaon and $\\Sigma^*$ hyperon. Kinematic fitting was used to separate the reaction channel from the background processes. The fitting algorithm exploited a new method to kinematically fit neutrons in the CLAS detector, leading to the partial width measurement of $250.0\\pm56.9(stat)^{+34.3}_{-41.2}(sys)$ keV. A U-spin symmetry test using the SU(3) flavor-multiplet representation yields predictions for the $\\Sigma^{*+}(1385)\\to\\Sigma^{+}\\gamma$ and $\\Sigma^{*0}(1385)\\to\\Lambda\\gamma$ partial widths that agree with the experimental measurements.

Branching Ratio of the Electromagnetic Decay of the Σ +(1385)

DOE PAGES

Keller, D.; Hicks, K.; Adhikari, K. P.; ...

2012-03-01

The CLAS detector was used to obtain the first ever measurement of the electromagnetic decay of the Σ* +(1385) from the reaction γp → K 0 Σ* +(1385). A real photon beam with a maximum energy of 3.8 GeV was incident on a liquid-hydrogen target, resulting in the photoproduction of the kaon and Σ* hyperon. Kinematic fitting was used to separate the reaction channel from the background processes. The fitting algorithm exploited a new method to kinematically fit neutrons in the CLAS detector, leading to the partial width measurement of 250.0 ± 56.9(stat) -41.2 +34.3(sys) keV. A U-spin symmetry testmore » using the SU(3) flavor-multiplet representation yields predictions for the Σ* +(1385) → Σ +γ and Σ* 0(1385) → Λγ partial widths that agree with the experimental measurements.« less

Branching Ratio of the Electromagnetic Decay of the Σ +(1385)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keller, D.; Hicks, K.; Adhikari, K. P.

The CLAS detector was used to obtain the first ever measurement of the electromagnetic decay of the Σ* +(1385) from the reaction γp → K 0 Σ* +(1385). A real photon beam with a maximum energy of 3.8 GeV was incident on a liquid-hydrogen target, resulting in the photoproduction of the kaon and Σ* hyperon. Kinematic fitting was used to separate the reaction channel from the background processes. The fitting algorithm exploited a new method to kinematically fit neutrons in the CLAS detector, leading to the partial width measurement of 250.0 ± 56.9(stat) -41.2 +34.3(sys) keV. A U-spin symmetry testmore » using the SU(3) flavor-multiplet representation yields predictions for the Σ* +(1385) → Σ +γ and Σ* 0(1385) → Λγ partial widths that agree with the experimental measurements.« less

Chemical equilibrium. [maximizing entropy of gas system to derive relations between thermodynamic variables

NASA Technical Reports Server (NTRS)

1976-01-01

The entropy of a gas system with the number of particles subject to external control is maximized to derive relations between the thermodynamic variables that obtain at equilibrium. These relations are described in terms of the chemical potential, defined as equivalent partial derivatives of entropy, energy, enthalpy, free energy, or free enthalpy. At equilibrium, the change in total chemical potential must vanish. This fact is used to derive the equilibrium constants for chemical reactions in terms of the partition functions of the species involved in the reaction. Thus the equilibrium constants can be determined accurately, just as other thermodynamic properties, from a knowledge of the energy levels and degeneracies for the gas species involved. These equilibrium constants permit one to calculate the equilibrium concentrations or partial pressures of chemically reacting species that occur in gas mixtures at any given condition of pressure and temperature or volume and temperature.

Role of a triangle singularity in the π N (1535 ) contribution to γ p →p π0η

NASA Astrophysics Data System (ADS)

Debastiani, V. R.; Sakai, S.; Oset, E.

2017-08-01

We have studied the γ p →p π0η reaction paying attention to the two main mechanisms at low energies, the γ p →Δ (1700 )→η Δ (1232 ) and the γ p →Δ (1700 )→π N (1535 ) . Both are driven by the photoexcitation of the Δ (1700 ) and the second one involves a mechanism that leads to a triangle singularity. We are able to evaluate quantitatively the cross section for this process and show that it agrees with the experimental determination. Yet there are some differences with the standard partial wave analysis which does not include explicitly the triangle singularity. The exercise also shows the convenience of exploring possible triangle singularities in other reactions and how a standard partial wave analysis can be extended to accommodate them.

Comparison of Clinical and Radiologic Results Between Partial Meniscectomy and Refixation of Medial Meniscus Posterior Root Tears: A Minimum 5-Year Follow-up.

PubMed

Chung, Kyu Sung; Ha, Jeong Ku; Yeom, Cheol Hyun; Ra, Ho Jong; Jang, Ho Su; Choi, Seung Hyuk; Kim, Jin Goo

2015-10-01

To compare the clinical and radiologic results of partial meniscectomy with those of refixation in patients with medial meniscus posterior root tears (MMPRTs) at a minimum 5-year follow-up. Between 2005 and 2009, patients with MMPRTs who had been followed up for at least 5 years after a partial meniscectomy (group M, n = 20) or pullout repair (group R, n = 37) were recruited. The mean follow-up duration was 67.5 months in group M and 72.0 months in group R. Clinical assessments, including the Lysholm score and International Knee Documentation Committee (IKDC) Subjective Knee Form score, and radiographic assessments, including the Kellgren-Lawrence (K-L) grade and medial joint space width, were evaluated preoperatively and at final follow-up. We compared the preoperative results with the final results in each group, and we compared the final results of groups M and R. Five-year survival rates were also evaluated. The mean Lysholm score (P = .039) and IKDC score (P = .037) improved significantly. However, the width of the medial joint space (P < .001) and K-L grade (P < .001) worsened significantly in both groups. When we compared the final results, group R had significantly better Lysholm scores (P = .002) and IKDC scores (P < .001) than group M. Group R showed less K-L grade progression (P = .005) and less medial joint space narrowing (P < .001) than group M. The rate of conversion to total knee arthroplasty was 35% in group M, whereas there was no conversion to total knee arthroplasty in group R. The 5-year survival rates in groups M and R were 75% and 100%, respectively (P < .001). For MMPRTs, refixation was more effective than partial meniscectomy in terms of the clinical and radiologic outcomes and survival for at least 5 years' follow-up. Refixation slowed the progression of arthritic changes compared with partial meniscectomy, although it did not prevent the progression of arthrosis completely. Level III, retrospective comparative study. Copyright © 2015 Arthroscopy Association of North America. Published by Elsevier Inc. All rights reserved.

Exclusive Meson Electroweak production off Bound Nucleons

NASA Astrophysics Data System (ADS)

Sato, Toru

2018-05-01

The effects of final state interaction in electroweak pion production reactions have been studied. The one loop corrections to the impulse approximation due to the nucleon and the pion rescattering is evaluated using the ANL-Osaka dynamical coupled channel model for the meson production reactions. It is found the final state interaction will affects the ν N cross section extracted in the previous analysis of the ν d data.

Ionic Conductivity and its Role in Oxidation Reactions

NASA Astrophysics Data System (ADS)

Tamimi, Mazin Abdulla

In the field of solid oxide fuel cells (SOFCs), a substantial portion of research is focused on the ability of some oxide materials to conduct oxygen anions through their structure. For electrolytes, the benefits of improving bulk transport of ions are obvious: decrease the resistive losses of the electrolyte, and device efficiency goes up and higher power densities are possible. Even for cathode materials, better bulk ion transport leads to an increase in the oxygen exchange rate at the cathode surface, and the oxygen reduction reaction at the cathode surface is the rate limiting step for SOFC operation at intermediate temperatures (500-700ºC). As operation in this regime is a key step towards lowering the manufacturing cost and increasing the lifetime of devices, much effort is spent searching for new, more conductive materials, and analyzing existing materials to discover the structure-activity relationships that influence ionic conductivity. In the first part of this work, an overview is given of the neutron powder diffraction (NPD) techniques that are used to probe the structure of the materials in later parts. In the second part, NPD was used to analyze the structures of perovskite-type cathode materials, and show that increases in bulk conductivity led to increases in the surface oxygen exchange rate of these materials. In the final part, the methods used for SOFC cathode design were applied towards the design of oxide catalysts used for certain hydrocarbon partial oxidation reactions. The reactions studied follow the Mars van Krevelen mechanism, where oxygen atoms in the catalyst are consumed as part of the reaction and are subsequently replenished by oxygen in the gas phase. Similar to SOFC cathode operation, these processes include an oxygen reduction step, so it was hypothesized that increasing the ionic conductivity of the catalysts would improve their performance, just as it does for SOFC cathode materials. While the results are preliminary, the combination of a reference catalyst for the oxidative coupling of methane with a support with very high oxygen conductivity demonstrated a small increase in performance at low temperatures.

Scanning electron microscopy investigations of laboratory-grown gas clathrate hydrates formed from melting ice, and comparison to natural hydrates

USGS Publications Warehouse

Stern, L.A.; Kirby, S.H.; Circone, S.; Durham, W.B.

2004-01-01

Scanning electron microscopy (SEM) was used to investigate grain texture and pore structure development within various compositions of pure sI and sII gas hydrates synthesized in the laboratory, as well as in natural samples retrieved from marine (Gulf of Mexico) and permafrost (NW Canada) settings. Several samples of methane hydrate were also quenched after various extents of partial reaction for assessment of mid-synthesis textural progression. All laboratory-synthesized hydrates were grown under relatively high-temperature and high-pressure conditions from rounded ice grains with geometrically simple pore shapes, yet all resulting samples displayed extensive recrystallization with complex pore geometry. Growth fronts of mesoporous methane hydrate advancing into dense ice reactant were prevalent in those samples quenched after limited reaction below and at the ice point. As temperatures transgress the ice point, grain surfaces continue to develop a discrete "rind" of hydrate, typically 5 to 30 ??m thick. The cores then commonly melt, with rind microfracturing allowing migration of the melt to adjacent grain boundaries where it also forms hydrate. As the reaction continues under progressively warmer conditions, the hydrate product anneals to form dense and relatively pore-free regions of hydrate grains, in which grain size is typically several tens of micrometers. The prevalence of hollow, spheroidal shells of hydrate, coupled with extensive redistribution of reactant and product phases throughout reaction, implies that a diffusion-controlled shrinking-core model is an inappropriate description of sustained hydrate growth from melting ice. Completion of reaction at peak synthesis conditions then produces exceptional faceting and euhedral crystal growth along exposed pore walls. Further recrystallization or regrowth can then accompany even short-term exposure of synthetic hydrates to natural ocean-floor conditions, such that the final textures may closely mimic those observed in natural samples of marine origin. Of particular note, both the mesoporous and highly faceted textures seen at different stages during synthetic hydrate growth were notably absent from all examined hydrates recovered from a natural marine-environment setting.

Thermodynamic properties of hydrogen dissociation reaction from the small system method and reactive force field ReaxFF

NASA Astrophysics Data System (ADS)

Trinh, Thuat T.; Meling, Nora; Bedeaux, Dick; Kjelstrup, Signe

2017-03-01

We present thermodynamic properties of the H2 dissociation reaction by means of the Small System Method (SSM) using Reactive Force Field (ReaxFF) simulations. Thermodynamic correction factors, partial molar enthalpies and heat capacities of the reactant and product were obtained in the high temperature range; up to 30,000 K. The results obtained from the ReaxFF potential agree well with previous results obtained with a three body potential (TBP). This indicates that the popular reactive force field method can be combined well with the newly developed SSM in realistic simulations of chemical reactions. The approach may be useful in the study of heat and mass transport in combination with chemical reactions.

A new mathematical solution for predicting char activation reactions

USGS Publications Warehouse

Rafsanjani, H.H.; Jamshidi, E.; Rostam-Abadi, M.

2002-01-01

The differential conservation equations that describe typical gas-solid reactions, such as activation of coal chars, yield a set of coupled second-order partial differential equations. The solution of these coupled equations by exact analytical methods is impossible. In addition, an approximate or exact solution only provides predictions for either reaction- or diffusion-controlling cases. A new mathematical solution, the quantize method (QM), was applied to predict the gasification rates of coal char when both chemical reaction and diffusion through the porous char are present. Carbon conversion rates predicted by the QM were in closer agreement with the experimental data than those predicted by the random pore model and the simple particle model. ?? 2002 Elsevier Science Ltd. All rights reserved.

Investigation of the reaction of liquid hydrogen with liquid air in a pressure tube

NASA Technical Reports Server (NTRS)

Karb, Erich H.

1987-01-01

A pressure tube should protect the FR-2 reactor from the consequences of a hydrogen-air reaction, which is conceivable in the breakdown of several safety devices of the planned cold neutron source Project FR-2/16. The magnitudes and time pattern of the pressures to be expected were investigated. In the geometry used and the ignition mechanism selected, which is comparable to the strongest ignition process conceivable in the reactor, the reaction proceeds with greater probability than combustion. The combustion is possibly smaller if local limited partial detonations are superimposed. The magnitude of the pressure was determined by the masses of the reaction partners, liquid H2 and liquid air, and determines their ratio to each other.

76 FR 12044 - Stainless Steel Bar From India: Preliminary Results of, and Partial Rescission of, the...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-04

... Facor did not experience significant differences in sales process/marketing support, freight/ delivery... Department re-examined Venus Wire's corporate affiliation relationship with Precision Metals for the instant administrative review. Because this relationship is unchanged from the 2005-2006 Final Results, 2007-2008 Final...

77 FR 39467 - Stainless Steel Bar From India: Final Results of the Antidumping Duty Administrative Review

Federal Register 2010, 2011, 2012, 2013, 2014

2012-07-03

... India: Final Results of the Antidumping Duty Administrative Review AGENCY: Import Administration... duty order on stainless steel bar from India. The review covers shipments of subject merchandise to the... Bar From India: Preliminary Results and Partial Rescission of the Antidumping Duty Administrative...

Oxygen binding to partially nitrosylated hemoglobin.

PubMed

Fago, Angela; Crumbliss, Alvin L; Hendrich, Michael P; Pearce, Linda L; Peterson, Jim; Henkens, Robert; Bonaventura, Celia

2013-09-01

Reactions of nitric oxide (NO) with hemoglobin (Hb) are important elements in protection against nitrosative damage. NO in the vasculature is depleted by the oxidative reaction with oxy Hb or by binding to deoxy Hb to generate partially nitrosylated Hb (Hb-NO). Many aspects of the formation and persistence of Hb-NO are yet to be clarified. In this study, we used a combination of EPR and visible absorption spectroscopy to investigate the interactions of partially nitrosylated Hb with O2. Partially nitrosylated Hb samples had predominantly hexacoordinate NO-heme geometry and resisted oxidation when exposed to O2 in the absence of anionic allosteric effectors. Faster oxidation occurred in the presence of 2,3-diphosphoglycerate (DPG) or inositol hexaphosphate (IHP), where the NO-heme derivatives had higher levels of pentacoordinate heme geometry. The anion-dependence of the NO-heme geometry also affected O2 binding equilibria. O2-binding curves of partially nitrosylated Hb in the absence of anions were left-shifted at low saturations, indicating destabilization of the low O2 affinity T-state of the Hb by increasing percentages of NO-heme, much as occurs with increasing levels of CO-heme. Samples containing IHP showed small decreases in O2 affinity, indicating shifts toward the low-affinity T-state and formation of inert α-NO/β-met tetramers. Most remarkably, O2-equilibria in the presence of the physiological effector DPG were essentially unchanged by up to 30% NO-heme in the samples. As will be discussed, under physiological conditions the interactions of Hb with NO provide protection against nitrosative damage without impairing O2 transport by Hb's unoccupied heme sites. This article is part of a Special Issue entitled: Oxygen Binding and Sensing Proteins. Copyright © 2013 Elsevier B.V. All rights reserved.

Random Fields and Collective Effects in Molecular Magnets

DTIC Science & Technology

2018-01-29

longitudinal fields the final state consists of only partially reversed spins. Further, we measured the front speed as a function of applied magnetic...field. The theory of magnetic deflagration, together with a modification that takes into account the partial spin reversal, fits the transverse field...Conference Paper or Presentation Conference Name: APS March Meeting 2016 Conference Location: Baltimore, Paper Title: Time-resolved Measurements

Adjoint-based constant-mass partial derivatives

DOE PAGES

Favorite, Jeffrey A.

2017-09-01

In transport theory, adjoint-based partial derivatives with respect to mass density are constant-volume derivatives. Likewise, adjoint-based partial derivatives with respect to surface locations (i.e., internal interface locations and the outer system boundary) are constant-density derivatives. This study derives the constant-mass partial derivative of a response with respect to an internal interface location or the outer system boundary and the constant-mass partial derivative of a response with respect to the mass density of a region. Numerical results are given for a multiregion two-dimensional (r-z) cylinder for three very different responses: the uncollided gamma-ray flux at an external detector point, k effmore » of the system, and the total neutron leakage. Finally, results from the derived formulas compare extremely well with direct perturbation calculations.« less

Some New Sets of Sequences of Fuzzy Numbers with Respect to the Partial Metric

PubMed Central

Ozluk, Muharrem

2015-01-01

In this paper, we essentially deal with Köthe-Toeplitz duals of fuzzy level sets defined using a partial metric. Since the utilization of Zadeh's extension principle is quite difficult in practice, we prefer the idea of level sets in order to construct some classical notions. In this paper, we present the sets of bounded, convergent, and null series and the set of sequences of bounded variation of fuzzy level sets, based on the partial metric. We examine the relationships between these sets and their classical forms and give some properties including definitions, propositions, and various kinds of partial metric spaces of fuzzy level sets. Furthermore, we study some of their properties like completeness and duality. Finally, we obtain the Köthe-Toeplitz duals of fuzzy level sets with respect to the partial metric based on a partial ordering. PMID:25695102

Continuum description of solvent dielectrics in molecular-dynamics simulations of proteins

NASA Astrophysics Data System (ADS)

Egwolf, Bernhard; Tavan, Paul

2003-02-01

We present a continuum approach for efficient and accurate calculation of reaction field forces and energies in classical molecular-dynamics (MD) simulations of proteins in water. The derivation proceeds in two steps. First, we reformulate the electrostatics of an arbitrarily shaped molecular system, which contains partially charged atoms and is embedded in a dielectric continuum representing the water. A so-called fuzzy partition is used to exactly decompose the system into partial atomic volumes. The reaction field is expressed by means of dipole densities localized at the atoms. Since these densities cannot be calculated analytically for general systems, we introduce and carefully analyze a set of approximations in a second step. These approximations allow us to represent the dipole densities by simple dipoles localized at the atoms. We derive a system of linear equations for these dipoles, which can be solved numerically by iteration. After determining the two free parameters of our approximate method we check its quality by comparisons (i) with an analytical solution, which is available for a perfectly spherical system, (ii) with forces obtained from a MD simulation of a soluble protein in water, and (iii) with reaction field energies of small molecules calculated by a finite difference method.

[Biochemical characterization of fractionated rat liver chromatin in experimental D-hypovitaminosis and after administration of steroidal drugs].

PubMed

Levitskiĭ, E L; Kholodova, Iu D; Gubskiĭ, Iu I; Primak, R G; Chabannyĭ, V N; Kindruk, N L; Mozzhukhina, T G; Lenchevskaia, L K; Mironova, V N; Saad, L M

1993-01-01

Marked changes in the structural and functional characteristics of liver nuclear chromatin fractions are observed under experimental D-hypovitaminosis, which differ in the degree of transcriptional activity. DNA-polymerase activity and activity of the fraction, enriched with RNA-polymerase I, increases in the active fraction. Free radical LPO reactions are modified in the chromatin fraction with low activity and to the less degree in the active one. Disturbances of chromatine structural properties are caused with the change in the protein and lipid components of chromatin. Administration of ecdysterone preparations (separately and together with vitamin D3) has a partial corrective effect on structural and functional organization of nuclear chromatine. At the action of ecdysterone normalization of LPO reactions modified by pathological changes is observed in the chromatin fraction with low activity and to the less degree in the active one. This kind of influence corrects to the less degree chromatin functional activity and quantitative and qualitative modifications of its protein component. Simultaneous influence of ecdysterone and vitamin D3 leads to the partial normalization of the biochemical indices studied (except for those which characterize LPO reactions) mainly in the active chromatin fraction.

Chemometrics-assisted simultaneous determination of cobalt(II) and chromium(III) with flow-injection chemiluminescence method

NASA Astrophysics Data System (ADS)

Li, Baoxin; Wang, Dongmei; Lv, Jiagen; Zhang, Zhujun

2006-09-01

In this paper, a flow-injection chemiluminescence (CL) system is proposed for simultaneous determination of Co(II) and Cr(III) with partial least squares calibration. This method is based on the fact that both Co(II) and Cr(III) catalyze the luminol-H 2O 2 CL reaction, and that their catalytic activities are significantly different on the same reaction condition. The CL intensity of Co(II) and Cr(III) was measured and recorded at different pH of reaction medium, and the obtained data were processed by the chemometric approach of partial least squares. The experimental calibration set was composed with nine sample solutions using orthogonal calibration design for two component mixtures. The calibration curve was linear over the concentration range of 2 × 10 -7 to 8 × 10 -10 and 2 × 10 -6 to 4 × 10 -9 g/ml for Co(II) and Cr(III), respectively. The proposed method offers the potential advantages of high sensitivity, simplicity and rapidity for Co(II) and Cr(III) determination, and was successfully applied to the simultaneous determination of both analytes in real water sample.

NASA Astrophysics Data System (ADS)

2018-05-01

The main reactions considered in OM mineralization during early diagenesis of sediment are listed in Table 1. Under oxidant-depleted conditions, fermentation of metabolizable OM of general formula CxHyOz can yield acetate, CO2 and H2 (r1). Note that reaction r1 takes into account any source of CO2 during fermentation including the partial degradation of high molecular weight OM (HMW OM) into lower molecular weight OM (LMW OM; Corbett et al., 2013; Corbett et al., 2015). The products of this reaction yield CH4 via either acetate fermentation (r2) or hydrogenotrophy (r3). In addition, when electron acceptors (EAs), i.e., Fe(III), SO42-, and partially oxidized HS, are present, CH4 (r4) and OM (r5) can be oxidized to produce CO2. Here, nitrate and Mn oxyhydroxides were not considered as oxidants, owing to the very low concentration of the former (<2 μmol L-1) over the whole sampling interval and because Mn oxyhydroxides do not form under the slightly acidic conditions prevailing in these porewaters (Chappaz et al., 2008). In addition, we neglected precipitation and dissolution of carbonate minerals except for siderite precipitation (r6) due to its positive SI values (SI ≥ 0.5).

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

NASA Astrophysics Data System (ADS)

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.

CUMULATE ROCKS ASSOCIATED WITH CARBONATE ASSIMILATION, HORTAVÆR COMPLEX, NORTH-CENTRAL NORWAY

NASA Astrophysics Data System (ADS)

Barnes, C. G.; Prestvik, T.; Li, Y.

2009-12-01

The Hortavær igneous complex intruded high-grade metamorphic rocks of the Caledonian Helgeland Nappe Complex at ca. 466 Ma. The complex is an unusual mafic-silicic layered intrusion (MASLI) because the principal felsic rock type is syenite and because the syenite formed in situ rather than by deep-seated partial melting of crustal rocks. Magma differentiation in the complex was by assimilation, primarily of calc-silicate rocks and melts with contributions from marble and semi-pelites, plus fractional crystallization. The effect of assimilation of calcite-rich rocks was to enhance stability of fassaitic clinopyroxene at the expense of olivine, which resulted in alkali-rich residual melts and lowering of silica activity. This combination of MASLI-style emplacement and carbonate assimilation produced three types of cumulate rocks: (1) Syenitic cumulates formed by liquid-crystal separation. As sheets of mafic magma were loaded on crystal-rich syenitic magma, residual liquid was expelled, penetrating the overlying mafic sheets in flame structures, and leaving a cumulate syenite. (2) Reaction cumulates. Carbonate assimilation, illustrated by a simple assimilation reaction: olivine + calcite + melt = clinopyroxene + CO2 resulted in cpx-rich cumulates such as clinopyroxenite, gabbro, and mela-monzodiorite, many of which contain igneous calcite. (3) Magmatic skarns. Calc-silicate host rocks underwent partial melting during assimilation, yielding a Ca-rich melt as the principal assimilated material and permitting extensive reaction with surrounding magma to form Kspar + cpx + garnet-rich ‘cumulate’ rocks. Cumulate types (2) and (3) do not reflect traditional views of cumulate rocks but instead result from a series of melt-present discontinuous (peritectic) reactions and partial melting of calc-silicate xenoliths. In the Hortavær complex, such cumulates are evident because of the distinctive peritectic cumulate assemblages. It is unclear whether assimilation of ‘normal’ silicate rocks results in peritectic assemblages, or whether they could be identified as such if they exist.

Sulfuric Acid Monohydrate: Formation and Heterogeneous Chemistry in the Stratosphere

NASA Technical Reports Server (NTRS)

Zhang, Renyi; Leu, Ming-Taun; Keyser, Leon F.

1995-01-01

We have investigated some thermodynamic properties (i.e., freezing/melting points) and heterogeneous chemistry of sulfuric acid monohydrate (SAM, H2SO4.H2O), using a fast flow reactor coupled to a quadrupole mass spectrometer. The freezing point observations of thin liquid sulfuric acid films show that for acid contents between 75 and 85 wt % the monohydrate crystallizes readily at temperatures between 220 and 240 K on a glass substrate. Once formed, SAM can be thermodynamically stable in the H2O partial pressure range of (1-4) x 10(exp -4) torr and in the temperature range of 220-240 K. For a constant H2O partial pressure, lowering the temperature causes SAM to melt when the temperature and water partial pressure conditions are out of its stability regime. The reaction probability measurements indicate that the hydrolysis of N2O5 is significantly suppressed owing to the formation of crystalline SAM: The reaction probability on water-rich SAM (with higher relative humidity, or RH) is of the order of 10(exp -3) at 210 K and decreases by more than an order of magnitude for the acid-rich form (with lower RH). The hydrolysis rate of ClONO2 on water-rich SAM is even smaller, of the order of 10(exp -4) at 195 K. These reported values on crystalline SAM are much smaller than those on liquid solutions. No enhancement of these reactions is observed in the presence of HCl vapor at the stratospheric concentrations. In addition, Brunauer, Emmett, and Teller analysis of gas adsorption isotherms and photomicrography have been performed to characterize the surface roughness and porosities of the SAM substrate. The results suggest the possible formation of SAM in some regions of the middle- or low-latitude stratosphere and, consequently, much slower heterogeneous reactions on the frozen aerosols.

Ontology aided modeling of organic reaction mechanisms with flexible and fragment based XML markup procedures.

PubMed

Sankar, Punnaivanam; Aghila, Gnanasekaran

2007-01-01

The mechanism models for primary organic reactions encoding the structural fragments undergoing substitution, addition, elimination, and rearrangements are developed. In the proposed models, each and every structural component of mechanistic pathways is represented with flexible and fragment based markup technique in XML syntax. A significant feature of the system is the encoding of the electron movements along with the other components like charges, partial charges, half bonded species, lone pair electrons, free radicals, reaction arrows, etc. needed for a complete representation of reaction mechanism. The rendering of reaction schemes described with the proposed methodology is achieved with a concise XML extension language interoperating with the structure markup. The reaction scheme is visualized as 2D graphics in a browser by converting them into SVG documents enabling the desired layouts normally perceived by the chemists conventionally. An automatic representation of the complex patterns of the reaction mechanism is achieved by reusing the knowledge in chemical ontologies and developing artificial intelligence components in terms of axioms.

The Multivariate Regression Statistics Strategy to Investigate Content-Effect Correlation of Multiple Components in Traditional Chinese Medicine Based on a Partial Least Squares Method.

PubMed

Peng, Ying; Li, Su-Ning; Pei, Xuexue; Hao, Kun

2018-03-01

Amultivariate regression statisticstrategy was developed to clarify multi-components content-effect correlation ofpanaxginseng saponins extract and predict the pharmacological effect by components content. In example 1, firstly, we compared pharmacological effects between panax ginseng saponins extract and individual saponin combinations. Secondly, we examined the anti-platelet aggregation effect in seven different saponin combinations of ginsenoside Rb1, Rg1, Rh, Rd, Ra3 and notoginsenoside R1. Finally, the correlation between anti-platelet aggregation and the content of multiple components was analyzed by a partial least squares algorithm. In example 2, firstly, 18 common peaks were identified in ten different batches of panax ginseng saponins extracts from different origins. Then, we investigated the anti-myocardial ischemia reperfusion injury effects of the ten different panax ginseng saponins extracts. Finally, the correlation between the fingerprints and the cardioprotective effects was analyzed by a partial least squares algorithm. Both in example 1 and 2, the relationship between the components content and pharmacological effect was modeled well by the partial least squares regression equations. Importantly, the predicted effect curve was close to the observed data of dot marked on the partial least squares regression model. This study has given evidences that themulti-component content is a promising information for predicting the pharmacological effects of traditional Chinese medicine.

Allylation of Nitrosobenzene with Pinacol Allylboronates. A Regioselective Complement to Peroxide Oxidation

PubMed Central

Kyne, Robert E.; Ryan, Michael C.; Kliman, Laura T.; Morken, James P.

2010-01-01

Addition of nitrosobenzene to pinacol allylboronates leads to oxidation of the organoboron with concomitant rearrangement of the substrate alkene. This reaction appears to proceed by allylboration of the nitroso group in analogy to carbonyl and imine allylation reactions. Remarkably, the N-O bond is cleaved during the reaction such that simple alcohols are the final reaction product. PMID:20687578

Theory of rotational transition in atom-diatom chemical reaction

NASA Astrophysics Data System (ADS)

Nakamura, Masato; Nakamura, Hiroki

1989-05-01

Rotational transition in atom-diatom chemical reaction is theoretically studied. A new approximate theory (which we call IOS-DW approximation) is proposed on the basis of the physical idea that rotational transition in reaction is induced by the following two different mechanisms: rotationally inelastic half collision in both initial and final arrangement channels, and coordinate transformation in the reaction zone. This theory gives a fairy compact expression for the state-to-state transition probability. Introducing the additional physically reasonable assumption that reaction (particle rearrangement) takes place in a spatially localized region, we have reduced this expression into a simpler analytical form which can explicitly give overall rotational state distribution in reaction. Numerical application was made to the H+H2 reaction and demonstrated its effectiveness for the simplicity. A further simplified most naive approximation, i.e., independent events approximation was also proposed and demonstrated to work well in the test calculation of H+H2. The overall rotational state distribution is expressed simply by a product sum of the transition probabilities for the three consecutive processes in reaction: inelastic transition in the initial half collision, transition due to particle rearrangement, and inelastic transition in the final half collision.

Experimental Investigation on the Mechanism of Chelation-Assisted, Copper(II) Acetate-Accelerated Azide-Alkyne Cycloaddition

PubMed Central

Kuang, Gui-Chao; Guha, Pampa M.; Brotherton, Wendy S.; Simmons, J. Tyler; Stankee, Lisa A.; Nguyen, Brian T.; Clark, Ronald J.; Zhu, Lei

2011-01-01

A mechanistic model is formulated to account for the high reactivity of chelating azides (organic azides capable of chelation-assisted metal coordination at the alkylated azido nitrogen position) and copper(II) acetate (Cu(OAc)2) in copper(II)-mediated azide-alkyne cycloaddition (AAC) reactions. Fluorescence and 1H NMR assays are developed for monitoring the reaction progress in two different solvents – methanol and acetonitrile. Solvent kinetic isotopic effect and pre-mixing experiments give credence to the proposed different induction reactions for converting copper(II) to catalytic copper(I) species in methanol (methanol oxidation) and acetonitrile (alkyne oxidative homocoupling), respectively. The kinetic orders of individual components in a chelation-assisted, copper(II)-accelerated AAC reaction are determined in both methanol and acetonitrile. Key conclusions resulting from the kinetic studies include (1) the interaction between copper ion (either in +1 or +2 oxidation state) and a chelating azide occurs in a fast, pre-equilibrium step prior to the formation of the in-cycle copper(I)-acetylide, (2) alkyne deprotonation is involved in several kinetically significant steps, and (3) consistent with prior experimental and computational results by other groups, two copper centers are involved in the catalysis. The X-ray crystal structures of chelating azides with Cu(OAc)2 suggest a mechanistic synergy between alkyne oxidative homocoupling and copper(II)-accelerated AAC reactions, in which both a bimetallic catalytic pathway and a base are involved. The different roles of the two copper centers (a Lewis acid to enhance the electrophilicity of the azido group and a two-electron reducing agent in oxidative metallacycle formation, respectively) in the proposed catalytic cycle suggest that a mixed valency (+2 and +1) dinuclear copper species be a highly efficient catalyst. This proposition is supported by the higher activity of the partially reduced Cu(OAc)2 in mediating a 2-picolylazide-involved AAC reaction than the fully reduced Cu(OAc)2. Finally, the discontinuous kinetic behavior that has been observed by us and others in copper(I/II)-mediated AAC reactions is explained by the likely catalyst disintegration during the course of a relatively slow reaction. Complementing the prior mechanistic conclusions drawn by other investigators which primarily focus on the copper(I)/alkyne interactions, we emphasize the kinetic significance of copper(I/II)/azide interaction. This work not only provides a mechanism accounting for the fast Cu(OAc)2-mediated AAC reactions involving chelating azides, which has apparent practical implications, but suggests the significance of mixed-valency dinuclear copper species in catalytic reactions where two copper centers carry different functions. PMID:21809811

High-resolution axial MR imaging of tibial stress injuries

PubMed Central

2012-01-01

Purpose To evaluate the relative involvement of tibial stress injuries using high-resolution axial MR imaging and the correlation with MR and radiographic images. Methods A total of 33 patients with exercise-induced tibial pain were evaluated. All patients underwent radiograph and high-resolution axial MR imaging. Radiographs were taken at initial presentation and 4 weeks later. High-resolution MR axial images were obtained using a microscopy surface coil with 60 × 60 mm field of view on a 1.5T MR unit. All images were evaluated for abnormal signals of the periosteum, cortex and bone marrow. Results Nineteen patients showed no periosteal reaction at initial and follow-up radiographs. MR imaging showed abnormal signals in the periosteal tissue and partially abnormal signals in the bone marrow. In 7 patients, periosteal reaction was not seen at initial radiograph, but was detected at follow-up radiograph. MR imaging showed abnormal signals in the periosteal tissue and entire bone marrow. Abnormal signals in the cortex were found in 6 patients. The remaining 7 showed periosteal reactions at initial radiograph. MR imaging showed abnormal signals in the periosteal tissue in 6 patients. Abnormal signals were seen in the partial and entire bone marrow in 4 and 3 patients, respectively. Conclusions Bone marrow abnormalities in high-resolution axial MR imaging were related to periosteal reactions at follow-up radiograph. Bone marrow abnormalities might predict later periosteal reactions, suggesting shin splints or stress fractures. High-resolution axial MR imaging is useful in early discrimination of tibial stress injuries. PMID:22574840

[Effect of SO2 volume fraction in flue gas on the adsorption behaviors adsorbed by ZL50 activated carbon and kinetic analysis].

PubMed

Gao, Ji-xian; Wang, Tie-feng; Wang, Jin-fu

2010-05-01

The influence of SO2 dynamic adsorption behaviors using ZL50 activated carbon for flue gas desulphurization and denitrification under different SO2 volume fraction was investigated experimentally, and the kinetic analysis was conducted by kinetic models. With the increase of SO2 volume fraction in flue gas, the SO2 removal ratio and the activity ratio of ZL50 activated carbon decreased, respectively, and SO2 adsorption rate and capacity increased correspondingly. The calculated results indicate that Bangham model has the best prediction effect, the chemisorption processes of SO2 was significantly affected by catalytic oxidative reaction. The adsorption rate constant of Lagergren's pseudo first order model increased with the increase of inlet SO, volume fraction, which indicated that catalytic oxidative reaction of SO2 adsorbed by ZL50 activated carbon may be the rate controlling step in earlier adsorption stage. The Lagergren's and Bangham's initial adsorption rate were deduced and defined, respectively. The Ho's and Elovich's initial adsorption rate were also deduced in this paper. The Bangham's initial adsorption rate values were defined in good agreement with those of experiments. The defined Bangham's adsorptive reaction kinetic model can describe the SO2 dynamic adsorption rate well. The studied results indicated that the SO2 partial order of initial reaction rate was one or adjacent to one, while the O2 and water vapor partial order of initial reaction rate were constants ranging from 0.15-0.20 and 0.45-0.50, respectively.

Semisolid Microstructural Evolution during Partial Remelting of a Bulk Alloy Prepared by Cold Pressing of the Ti-Al-2024Al Powder Mixture

PubMed Central

Qin, Yahong; Chen, Tijun; Wang, Yingjun; Zhang, Xuezheng; Li, Pubo

2016-01-01

A new method, powder thixoforming, has been proposed to fabricate an in situ Al3Tip/2024Al composite. During partial remelting, the microstructural evolution of the bulk alloy prepared by cold pressing of the Ti, Al, 2024Al powder mixture was investigated, and the formation mechanism of the Al3Ti particles produced by the reaction between the Ti powder and the Al alloy melt is also discussed in detail. The results indicate that the microstructural evolution of the 2024 alloy matrix can be divided into three stages: a rapid coarsening of the powder grains; a formation of primary α-Al particles surrounded with a continuous liquid film; and a slight coarsening of the primary α-Al particles. Simultaneously, a reaction layer of Al3Ti can be formed on the Ti powder surface when the bulk is heated for 10 min at 640 °C The thickness (X) of the reaction layer increases with the time according to the parabolic law of X=−0.43t2+4.21t+0.17. The stress generated in the reaction layer due to the volume dilatation can be calculated by using the equation σAl3Ti=−EAl3Ti6(1−υAl3Ti)t2Al3TitTi(1R−1R0). Comparing the obtained data with the results of the drip experiment, the reaction rate for the Ti powder and Al powder mixture is greater than that for the Ti plate and Al alloy mixture, respectively.

Influence of final baking technologies in partially baked frozen gluten-free bread quality.

PubMed

Aguilar, Núria; Albanell, Elena; Miñarro, Begoña; Gallardo, Joan; Capellas, Marta

2015-03-01

The effect of final baking in convection oven (FBC), microwave oven (FBM), and microwave oven with susceptor packaging material (FBMS) on partially baked (PB) frozen gluten-free bread characteristics was investigated. Specific volume and crust color of loaves were measured at day 0. Bread moisture, water activity, and crumb and crust texture (at 15, 45, and 90 min after baking) were analyzed at day 0 and after 28 d of frozen storage (-18 °C). Volatile compounds from breads baked in convection oven or microwave oven with susceptor packaging material were also evaluated. Bread finally baked in convection oven or in microwave oven with susceptor packaging increased crust browning. Crumb and roll hardness increased with time after final baking (measured at 15, 45, 90 min) and after 28 d of frozen storage. Bread finally baked in microwave oven was the hardest, due to high water losses. At day 0, bread finally baked in convection oven had softer crumb than bread finally baked in microwave oven with susceptor packaging but, after 28 d of frozen storage, there were no differences between them. Moreover, FBC and FBMS rendered gluten-free breads that could not be distinguished in a triangular test and had the same volatile compounds profile. In conclusion, FBMS could be an alternative to FBC. © 2015 Institute of Food Technologists®

Alumina Volatility in Water Vapor at Elevated Temperatures: Application to Combustion Environments

NASA Technical Reports Server (NTRS)

Opila, Elizabeth J.; Myers, Dwight L.

2003-01-01

The volatility of alumina in high temperature water vapor was determined by measuring weight loss of sapphire coupons at temperatures between 1250 and 1500 C, water vapor partial pressures between 0.15 and 0.68 atm in oxygen, at one atmosphere total pressure, and a gas velocity of 4.4 centimeters per second. The variation of the volatility with water vapor partial pressure was consistent with Al(OH)3(g) formation. The enthalpy of reaction to form Al(OH)3(g) from alumina and water vapor was found to be 210 plus or minus 20 kJ/mol. Surface rearrangement of ground sapphire surfaces increased with water vapor partial pressure, temperature and volatility rate. Recession rates of alumina due to volatility were determined as a function of water vapor partial pressure and temperature to evaluate limits for use of alumina in long term applications in combustion environments.

The hybrid RANS/LES of partially premixed supersonic combustion using G/Z flamelet model

NASA Astrophysics Data System (ADS)

Wu, Jinshui; Wang, Zhenguo; Bai, Xuesong; Sun, Mingbo; Wang, Hongbo

2016-10-01

In order to describe partially premixed supersonic combustion numerically, G/Z flamelet model is developed and compared with finite rate model in hybrid RANS/LES simulation to study the strut-injection supersonic combustion flow field designed by the German Aerospace Center. A new temperature calculation method based on time-splitting method of total energy is introduced in G/Z flamelet model. Simulation results show that temperature predictions in partially premixed zone by G/Z flamelet model are more consistent with experiment than finite rate model. It is worth mentioning that low temperature reaction zone behind the strut is well reproduced. Other quantities such as average velocity and average velocity fluctuation obtained by developed G/Z flamelet model are also in good agreement with experiment. Besides, simulation results by G/Z flamelet also reveal the mechanism of partially premixed supersonic combustion by the analyses of the interaction between turbulent burning velocity and flow field.

Multicausal analysis on water deterioration processes present in a drinking water treatment system.

PubMed

Wang, Li; Ma, Fang; Pang, Changlong; Firdoz, Shaik

2013-03-01

The fluctuation of water turbidity has been studied during summer in the settling tanks of a drinking water treatment plant. Results from the multiple cause-effect model indicated that five main pathways interactively influenced thequalityof tank water. During rain, turbidity levels increased mainly as a result of decreasing pH and anaerobic reactions (partial effect = 68%). Increasing water temperature combined with dissolved oxygen concentration (partial effect = 64%) was the key parameterforcontrolling decreases in water turbidity during nighttime periods after a rainy day. The dominant factor influencing increases in turbidity during sunny daytime periods was algal blooms (partial effect = 86%). However, short-circuiting waves (partial effect = 77%) was the main cause for increased nighttime water turbidity after a sunny day. The trade offbetween regulatory pathways was responsible for environmental changes, and the outcome was determined by the comparative strengths of each pathway.

A dianionic phosphorane intermediate and transition states in an associative A(N)+D(N) mechanism for the ribonucleaseA hydrolysis reaction.

PubMed

Elsässer, Brigitta; Valiev, Marat; Weare, John H

2009-03-25

The RNaseA enzyme efficiently cleaves phosphodiester bonds in the RNA backbone. Phosphoryl transfer plays a central role in many biochemical reactions, and this is one of the most studied enzymes. However, there remains considerable controversy about the reaction mechanism. Most of this debate centers around the roles of the conserved residues, structures of the transition state or states, the possibility of a stable intermediate, and the charge and structure of this intermediate. In this communication we report calculations of the mechanism of the hydrolysis step in this reaction using a comprehensive QM/MM theoretical approach that includes a high level calculation of the interactions in the QM region, free energy estimates along an NEB optimized reaction path, and the inclusion of the interaction of the protein surroundings and solvent. Contrary to prior calculations we find a stable pentacoordinated dianionic phosphorane intermediate in the reaction path supporting an A(N)+D(N) reaction mechanism. In the transition state in the path from the reactant to the intermediate state (with barrier of 3.96 kcal/mol and intermediate stability of 2.21 kcal/mol) a proton from the attacking water is partially transferred to the His119 residue and the PO bond only partially formed from the remaining nucleophilic OH(-) species (bond order (BO) 0.11). In passing from the intermediate to the product state (barrier 13.22 kcal/mol) the PO bond on the cyclic phosphorane intermediate is nearly broken (BO 0.28) and the transfer of the proton from the Lys41 is almost complete (Lys41-H BO 0.87). In the product state a proton has been transferred from Lys41 to the O2' position of the sugar. The role of Lys41 as the catalytic acid is a result of the relative positioning of the Lys41 and His12 in the catalytic site. This configuration is supported by calculations and docking studies.

Methods for producing silicon carbide fibers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garnier, John E.; Griffith, George W.

Methods of producing silicon carbide fibers. The method comprises reacting a continuous carbon fiber material and a silicon-containing gas in a reaction chamber at a temperature ranging from approximately 1500.degree. C. to approximately 2000.degree. C. A partial pressure of oxygen in the reaction chamber is maintained at less than approximately 1.01.times.10.sup.2 Pascal to produce continuous alpha silicon carbide fibers. Continuous alpha silicon carbide fibers and articles formed from the continuous alpha silicon carbide fibers are also disclosed.

Silicon carbide fibers and articles including same

DOEpatents

Garnier, John E; Griffith, George W

2015-01-27

Methods of producing silicon carbide fibers. The method comprises reacting a continuous carbon fiber material and a silicon-containing gas in a reaction chamber at a temperature ranging from approximately 1500.degree. C. to approximately 2000.degree. C. A partial pressure of oxygen in the reaction chamber is maintained at less than approximately 1.01.times.10.sup.2 Pascal to produce continuous alpha silicon carbide fibers. Continuous alpha silicon carbide fibers and articles formed from the continuous alpha silicon carbide fibers are also disclosed.

Chemical treatment for silica-containing glass surfaces

DOEpatents

Grabbe, Alexis; Michalske, Terry Arthur; Smith, William Larry

1999-01-01

Dehydroxylated, silica-containing, glass surfaces are known to be at least partially terminated by strained siloxane rings. According to the invention, a surface of this kind is exposed to a selected silane compound or mixture of silane compounds under reaction-promoting conditions. The ensuing reaction results in opening of the strained siloxane rings, and termination of surface atoms by chemical species, such as organic or organosilicon species, having desirable properties. These species can be chosen to provide qualities such as hydrophobicity, or improved coupling to a polymeric coating.

Chemical treatment for silica-containing glass surfaces

DOEpatents

Grabbe, Alexis; Michalske, Terry Arthur; Smith, William Larry

1998-01-01

Dehydroxylated, silica-containing, glass surfaces are known to be at least partially terminated by strained siloxane rings. According to the invention, a surface of this kind is exposed to a selected silane compound or mixture of silane compounds under reaction-promoting conditions. The ensuing reaction results in opening of the strained siloxane rings, and termination of surface atoms by chemical species, such as organic or organosilicon species, having desirable properties. These species can be chosen to provide qualities such as hydrophobicity, or improved coupling to a polymeric coating.

Chemical treatment for silica-containing glass surfaces

DOEpatents

Grabbe, Alexis; Michalske, Terry Arthur; Smith, William Larry

1999-01-01

Dehydroxylated, silica-containing, glass surfaces are known to be at least partially terminated by strained siloxane rings. According to the invention, a surface of this kind is exposed to a selected silane compound or mixture of silane compounds under reaction-promoting conditons. The ensuing reaction results in opening of the strained siloxane rings, and termination of surface atoms by chemical species, such as organic or organosilicon species, having desirable properties. These species can be chosen to provide qualities such as hydrophobicity, or improved coupling to a polymeric coating.

A review of reaction rates and thermodynamic and transport properties for the 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K

NASA Technical Reports Server (NTRS)

Gupta, Roop N.; Yos, Jerrold M.; Thompson, Richard A.

1989-01-01

Reaction rate coefficients and thermodynamic and transport properties are provided for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in such environments.

77 FR 45968 - National Oil and Hazardous Substances Pollution Contingency Plan; National Priorities List...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-02

... (soil and groundwater) of the properties proposed for deletion. DATES: This direct final partial... site media, including soil and groundwater for the following properties: Properties owned by the Town... streams were finally directed to the WWTP. As a result of these discharges, overburden soil and bedrock...

78 FR 42497 - Certain Frozen Warmwater Shrimp From Thailand: Final Results of Antidumping Duty Administrative...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-07-16

... Shrimp From Thailand: Final Results of Antidumping Duty Administrative Review, Partial Rescission of... frozen warmwater shrimp (shrimp) from Thailand. The period of review (POR) is February 1, 2011, through... Thailand produced and exported by Marine Gold Products Limited (MRG) and to rescind the review with respect...

78 FR 16651 - Certain Steel Nails From the People's Republic of China; Final Results of Third Antidumping Duty...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-03-18

... People's Republic of China; Final Results of Third Antidumping Duty Administrative Review; 2010-2011... on certain steel nails from the People's Republic of China (``PRC'') on September 4, 2012.\\1\\ The... from the People's Republic of China: Preliminary Results and Partial Rescission of the Third...

77 FR 67332 - Certain Steel Threaded Rod From the People's Republic of China: Final Results and Final Partial...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-11-09

... Value for Hydrochloric Acid (3) Surrogate Financial Ratios Comment 2. Correcting the Harmonized Tariff...'') April 1, 2010, through March 31, 2011.\\1\\ Based upon our analysis of the comments and information... Antidumping Duty Administrative Review,'' dated August 24, 2012. Analysis of Comments Received All issues...

Composite lamination method

NASA Technical Reports Server (NTRS)

Dickerson, G. E. (Inventor)

1977-01-01

A process was developed for preparing relatively thick composite laminate structure wherein thin layers of prepreg tapes are assembled, these thin layers are cut into strips that are partially cured, and stacked into the desired thickness with uncured prepreg disposed between each layer of strips. The formed laminate is finally cured and thereafter machined to the desired final dimensions.

Spontaneous Hedonic Reactions to Social Media Cues.

PubMed

van Koningsbruggen, Guido M; Hartmann, Tilo; Eden, Allison; Veling, Harm

2017-05-01

Why is it so difficult to resist the desire to use social media? One possibility is that frequent social media users possess strong and spontaneous hedonic reactions to social media cues, which, in turn, makes it difficult to resist social media temptations. In two studies (total N = 200), we investigated less-frequent and frequent social media users' spontaneous hedonic reactions to social media cues using the Affect Misattribution Procedure-an implicit measure of affective reactions. Results demonstrated that frequent social media users showed more favorable affective reactions in response to social media (vs. control) cues, whereas less-frequent social media users' affective reactions did not differ between social media and control cues (Studies 1 and 2). Moreover, the spontaneous hedonic reactions to social media (vs. control) cues were related to self-reported cravings to use social media and partially accounted for the link between social media use and social media cravings (Study 2). These findings suggest that frequent social media users' spontaneous hedonic reactions in response to social media cues might contribute to their difficulties in resisting desires to use social media.

Laser-induced fluorescence studies of excited Sr reactions: II. Sr(3P1)+CH3F, C2H5F, C2H4F2

NASA Astrophysics Data System (ADS)

Teule, J. M.; Janssen, M. H. M.; Bulthuis, J.; Stolte, S.

1999-06-01

The vibrational and rotational energy distributions of ground state SrF(X 2Σ) formed in the reactions of electronically excited Sr(3P1) with methylfluoride, ethylfluoride, and 1,1-difluoroethane have been studied by laser-induced fluorescence. Although the reactions of ground state Sr with these reactants are exothermic, no SrF products are observed for those reactions in this study. The fraction of available energy disposed into the sum of rotational and vibrational energy of the SrF(X 2Σ) product is approximately the same for all three reactions, i.e., 40%. The reaction of Sr(3P1) with CH3F results in very low vibrational excitation in the SrF reaction product. The product vibration increases in going to C2H5F and C2H4F2. It is concluded that the alkyl group influences the energy disposal mechanism in these reactions, and some suggestions are given for a partial explanation of the observations.

Transport equations for partially ionized reactive plasma in magnetic field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhdanov, V. M.; Stepanenko, A. A.

2016-06-08

Transport equations for partially ionized reactive plasma in magnetic field taking into account the internal degrees of freedom and electronic excitation of plasma particles are derived. As a starting point of analysis the kinetic equation with a binary collision operator written in the Wang-Chang and Uhlenbeck form and with a reactive collision integral allowing for arbitrary chemical reactions is used. The linearized variant of Grad’s moment method is applied to deduce the systems of moment equations for plasma and also full and reduced transport equations for plasma species nonequilibrium parameters.

Proceedings of the International Pyrotechnics Seminar (6th) Held at Estes Park, Colorado, 17-21 July 1978

DTIC Science & Technology

1978-06-01

in metal form, and not as an oxide , as with conventional HC compositions. "That verified the fact that the aluminum did not take part in the chemical...the melting of the protective oxide layer on the aluminum particle with an attendant increase in surface reaction rate leading to ignition. Oxide ...detonation 5 aluminum BrF5 partial detonation 6 propylene oxide ClF3 partial detonation 621 041 IR! Each teat used about 5 kg of fuel, about 400 g

Effect of temperature modulations on TEMPO-mediated regioselective oxidation of unprotected carbohydrates and nucleosides.

PubMed

Yadav, Mahipal; Liotta, Charles L; Krishnamurthy, Ramanarayanan

2018-02-02

Regioselective oxidation of unprotected and partially protected oligosaccharides is a much sought-after goal. Herein, we report a notable improvement in the efficiency of TEMPO-catalyzed oxidation by modulating the temperature of the reaction. Mono-, di-, and tri-saccharides are oxidized regioselectively in yields of 75 to 92%. The present method is simple to implement and is also applicable for selective oxidations of other mono- and poly-hydroxy compounds including unprotected and partially protected nucleosides. Copyright © 2018 Elsevier Ltd. All rights reserved.

Ostertagia circumcincta: isolation of a partial cDNA encoding an unusual member of the mitochondrial processing peptidase subfamily of M16 metallopeptidases.

PubMed

Walker, J; Tait, A

1997-11-01

A reverse-transcriptase polymerase chain reaction (PCR) procedure was used to isolate an Ostertagia circumcincta partial cDNA encoding a protein with general primary sequence features characteristic of members of the mitochondrial processing peptidase (MPP) subfamily of M16 metallopeptidases. The structural relationships of the predicted protein (Oc MPPX) with MPP subfamily proteins from other species (including the model free-living nematode Caenorhabditis elegans) were examined, and Northern analysis confirmed the expression of the Oc mppx gene in adult nematodes.

Catalytic reactive separation system for energy-efficient production of cumene

DOEpatents

Buelna, Genoveva [Nuevo Laredo, MX; Nenoff, Tina M [Albuquerque, NM

2009-07-28

The present invention relates to an atmospheric pressure, reactive separation column packed with a solid acid zeolite catalyst for producing cumene from the reaction of benzene with propylene. Use of this un-pressurized column, where simultaneous reaction and partial separation occur during cumene production, allow separation of un-reacted, excess benzene from other products as they form. This high-yielding, energy-efficient system allows for one-step processing of cumene, with reduced need for product purification. Reacting propylene and benzene in the presence of beta zeolite catalysts generated a selectivity greater than 85% for catalytic separation reactions at a reaction temperature of 115 degrees C and at ambient pressure. Simultaneously, up to 76% of un-reacted benzene was separated from the product; which could be recycled back to the reactor for re-use.

Mother- and Father-Reported Reactions to Children's Negative Emotions: Relations to Young Children's Emotional Understanding and Friendship Quality

PubMed Central

McElwain, Nancy L.; Halberstadt, Amy G.; Volling, Brenda L.

2008-01-01

Mother- and father-reported reactions to children's negative emotions were examined as correlates of emotional understanding (Study 1, N = 55, 5- to 6-year-olds) and friendship quality (Study 2, N = 49, 3- to 5-year-olds). Mothers' and fathers' supportive reactions together contributed to greater child-friend coordinated play during a sharing task. Further, when one parent reported low support, greater support by the other parent was related to better understanding of emotions and less intense conflict with friends (for boys only). When one parent reported high support, however, greater support by the other parent was associated with less optimal functioning on these outcomes. Results partially support the notion that children benefit when parents differ in their reactions to children's emotions. PMID:17883439

MESOSCOPIC MODELING OF STOCHASTIC REACTION-DIFFUSION KINETICS IN THE SUBDIFFUSIVE REGIME

PubMed Central

BLANC, EMILIE; ENGBLOM, STEFAN; HELLANDER, ANDREAS; LÖTSTEDT, PER

2017-01-01

Subdiffusion has been proposed as an explanation of various kinetic phenomena inside living cells. In order to fascilitate large-scale computational studies of subdiffusive chemical processes, we extend a recently suggested mesoscopic model of subdiffusion into an accurate and consistent reaction-subdiffusion computational framework. Two different possible models of chemical reaction are revealed and some basic dynamic properties are derived. In certain cases those mesoscopic models have a direct interpretation at the macroscopic level as fractional partial differential equations in a bounded time interval. Through analysis and numerical experiments we estimate the macroscopic effects of reactions under subdiffusive mixing. The models display properties observed also in experiments: for a short time interval the behavior of the diffusion and the reaction is ordinary, in an intermediate interval the behavior is anomalous, and at long times the behavior is ordinary again. PMID:29046618

Tuning the Two-Dimensional Electron Liquid at Oxide Interfaces by Buffer-Layer-Engineered Redox Reactions.

PubMed

Chen, Yunzhong; Green, Robert J; Sutarto, Ronny; He, Feizhou; Linderoth, Søren; Sawatzky, George A; Pryds, Nini

2017-11-08

Polar discontinuities and redox reactions provide alternative paths to create two-dimensional electron liquids (2DELs) at oxide interfaces. Herein, we report high mobility 2DELs at interfaces involving SrTiO 3 (STO) achieved using polar La 7/8 Sr 1/8 MnO 3 (LSMO) buffer layers to manipulate both polarities and redox reactions from disordered overlayers grown at room temperature. Using resonant X-ray reflectometry experiments, we quantify redox reactions from oxide overlayers on STO as well as polarity induced electronic reconstruction at epitaxial LSMO/STO interfaces. The analysis reveals how these effects can be combined in a STO/LSMO/disordered film trilayer system to yield high mobility modulation doped 2DELs, where the buffer layer undergoes a partial transformation from perovskite to brownmillerite structure. This uncovered interplay between polar discontinuities and redox reactions via buffer layers provides a new approach for the design of functional oxide interfaces.

Kinetics of dissolution of thorium and uranium doped britholite ceramics

NASA Astrophysics Data System (ADS)

Dacheux, N.; Du Fou de Kerdaniel, E.; Clavier, N.; Podor, R.; Aupiais, J.; Szenknect, S.

2010-09-01

In the field of immobilization of actinides in phosphate-based ceramics, several thorium and uranium doped britholite samples were submitted to leaching tests. The normalized dissolution rates determined for several pH values, temperatures and acidic media from the calcium release range from 4.7 × 10 -2 g m -2 d -1 to 21.6 g m -2 d -1. Their comparison with that determined for phosphorus, thorium and uranium revealed that the dissolution is clearly incongruent for all the conditions examined. Whatever the leaching solution considered, calcium and phosphorus elements were always released with higher RL values than the other elements (Nd, Th, U). Simultaneously, thorium was found to quickly precipitate as alteration product, leading to diffusion phenomena for uranium. For all the media considered, the uranium release is higher than that of thorium, probably due to its oxidation from tetravalent oxidation state to uranyl. Moreover, the evaluation of the partial order related to proton concentration and the apparent energy of activation suggest that the reaction of dissolution is probably controlled by surface chemical reactions occurring at the solid/liquid interface. Finally, comparative leaching tests performed in sulphuric acid solutions revealed a significant influence of such media on the chemical durability of the leached pellets, leading to higher normalized dissolution rates for all the elements considered. On the basis of the results of chemical speciation, this difference was mainly explained in the light of higher complexion constants by sulfate ions compared to nitrate, chloride and phosphate.

Linearized Model of an Actively Controlled Cable for a Carlina Diluted Telescope

NASA Astrophysics Data System (ADS)

Andersen, T.; Le Coroller, H.; Owner-Petersen, M.; Dejonghe, J.

2014-04-01

The Carlina thinned pupil telescope has a focal unit (``gondola'') suspended by cables over the primary mirror. To predict the structural behavior of the gondola system, a simulation building block of a single cable is needed. A preloaded cable is a strongly non-linear system and can be modeled either with partial differential equations or non-linear finite elements. Using the latter, we set up an iteration procedure for determination of the static cable form and we formulate the necessary second-order differential equations for such a model. We convert them to a set of first-order differential equations (an ``ABCD''-model). Symmetrical in-plane eigenmodes and ``axial'' eigenmodes are the only eigenmodes that play a role in practice for a taut cable. Using the model and a generic suspension, a parameter study is made to find the influence of various design parameters. We conclude that the cable should be as stiff and thick as practically possible with a fairly high preload. Steel or Aramid are suitable materials. Further, placing the cable winches on the gondola and not on the ground does not provide significant advantages. Finally, it seems that use of reaction-wheels and/or reaction-masses will make the way for more accurate control of the gondola position under wind load. An adaptive stage with tip/tilt/piston correction for subapertures together with a focus and guiding system for freezing the fringes must also be studied.

Simultaneous Determination of Iron, Copper and Cobalt in Food Samples by CCD-diode Array Detection-Flow Injection Analysis with Partial Least Squares Calibration Model

NASA Astrophysics Data System (ADS)

Mi, Jiaping; Li, Yuanqian; Zhou, Xiaoli; Zheng, Bo; Zhou, Ying

2006-01-01

A flow injection-CCD diode array detection spectrophotometry with partial least squares (PLS) program for simultaneous determination of iron, copper and cobalt in food samples has been established. The method was based on the chromogenic reaction of the three metal ions and 2- (5-Bromo-2-pyridylazo)-5-diethylaminophenol, 5-Br-PADAP in acetic acid - sodium acetate buffer solution (pH5) with Triton X-100 and ascorbic acid. The overlapped spectra of the colored complexes were collected by charge-coupled device (CCD) - diode array detector and the multi-wavelength absorbance data was processed using partial least squares (PLS) algorithm. Optimum reaction conditions and parameters of flow injection analysis were investigated. The samples of tea, sesame, laver, millet, cornmeal, mung bean and soybean powder were determined by the proposed method. The average recoveries of spiked samples were 91.80%~100.9% for Iron, 92.50%~108.0% for Copper, 93.00%~110.5% for Cobalt, respectively with relative standard deviation (R.S.D) of 1.1%~12.1%. The sampling rate is 45 samples h-1. The determination results of the food samples were in good agreement between the proposed method and ICP-AES.

Photon beam asymmetry Σ in the reaction γ → p → p ω for E γ = 1.152 to 1.876 GeV

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collins, P.; Ritchie, B. G.; Dugger, M.

Photon beam asymmetrymore » $$\\Sigma$$ measurements for $$\\omega$$ photoproduction in the reaction $$\\vec{\\gamma} p \\to \\omega p$$ are reported for photon energies from 1.152 to 1.876 GeV. Data were taken using a linearly-polarized tagged photon beam, a cryogenic hydrogen target, and the CLAS spectrometer in Hall B at Jefferson Lab. The measurements we obtained markedly increase the size of the database for this observable, extend coverage to higher energies, and resolve discrepancies in previously published data. Comparisons of these new results with predictions from a chiral-quark-based model and from a dynamical coupled-channels model indicate the importance of interferences between $t$-channel meson exchange and $s$- and $u$-channel contributions, underscoring sensitivity to the nucleon resonances included in those descriptions. Comparisons with the Bonn-Gatchina partial-wave analysis indicate the $$\\Sigma$$ data reported here help to fix the magnitudes of the interference terms between the leading amplitudes in that calculation (Pomeron exchange and the resonant portion of the $J^P=3/2^+$ partial wave), as well as the resonant portions of the smaller partial waves with $J^P$= $1/2^-$, $3/2^-$, and $5/2^+$.« less

Photon beam asymmetry Σ in the reaction γ → p → p ω for E γ = 1.152 to 1.876 GeV

DOE PAGES

Collins, P.; Ritchie, B. G.; Dugger, M.; ...

2017-08-18

Photon beam asymmetrymore » $$\\Sigma$$ measurements for $$\\omega$$ photoproduction in the reaction $$\\vec{\\gamma} p \\to \\omega p$$ are reported for photon energies from 1.152 to 1.876 GeV. Data were taken using a linearly-polarized tagged photon beam, a cryogenic hydrogen target, and the CLAS spectrometer in Hall B at Jefferson Lab. The measurements we obtained markedly increase the size of the database for this observable, extend coverage to higher energies, and resolve discrepancies in previously published data. Comparisons of these new results with predictions from a chiral-quark-based model and from a dynamical coupled-channels model indicate the importance of interferences between $t$-channel meson exchange and $s$- and $u$-channel contributions, underscoring sensitivity to the nucleon resonances included in those descriptions. Comparisons with the Bonn-Gatchina partial-wave analysis indicate the $$\\Sigma$$ data reported here help to fix the magnitudes of the interference terms between the leading amplitudes in that calculation (Pomeron exchange and the resonant portion of the $J^P=3/2^+$ partial wave), as well as the resonant portions of the smaller partial waves with $J^P$= $1/2^-$, $3/2^-$, and $5/2^+$.« less

Influence of tensor interactions on masses and decay widths of dibaryons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pang Hourong; Ping Jialun; Chen Lingzhi

The influence of gluon and Goldstone boson induced tensor interactions on the dibaryon masses and D-wave decay widths has been studied in the quark delocalization, color screening model. The effective S-D wave transition interactions induced by gluon and Goldstone boson exchanges decrease rapidly with increasing strangeness of the channel. The tensor contribution of K and {eta} mesons is negligible in this model. There is no six-quark state in the light flavor world studied so far that can become bound by means of these tensor interactions besides the deuteron. The partial D-wave decay widths of the IJ{sup p}=(1/2)2{sup +}N{omega} state tomore » spin 0 and 1 {lambda}{xi} final states are 12.0 and 21.9 keV, respectively. This is a very narrow dibaryon resonance that might be detectable in those production reactions with rich high strangeness particles through the reconstruction of the vertex mass of the decay product {lambda}{xi} by existing detectors at RHIC and COMPASS at CERN or at JHF in Japan and FAIR in Germany in the future.« less

Effects of soda-lime-silica waste glass on mullite formation kinetics and micro-structures development in vitreous ceramics.

PubMed

Marinoni, Nicoletta; D'Alessio, Daniela; Diella, Valeria; Pavese, Alessandro; Francescon, Ferdinando

2013-07-30

The effects of soda-lime waste glass, from the recovery of bottle glass cullet, in partial replacement of Na-feldspar for sanitary-ware ceramic production are discussed. Attention is paid to the mullite growth kinetics and to the macroscopic properties of the final output, the latter ones depending on the developed micro-structures and vitrification grade. Measurements have been performed by in situ high temperature X-ray powder diffraction, scanning electron microscopy, thermal dilatometry, water absorption and mechanical testing. Glass substituting feldspar from 30 to 50 wt% allows one (i) to accelerate the mullite growth reaction kinetics, and (ii) to achieve macroscopic features of the ceramic output that comply with the latest technical requirements. The introduction of waste glass leads to (i) a general saving of fuel and reduction of the CO2-emissions during the firing stage, (ii) a preservation of mineral resources in terms of feldspars, and (iii) an efficient management of the bottle glass refuse by readdressing a part of it in the sanitary-ware manufacturing. Copyright © 2013 Elsevier Ltd. All rights reserved.

Pulmonary Histoplasmosis in a Japanese Man Infected During Travel to Mexico and Management of His Wife's Condition: A Case Report.

PubMed

Asahata-Tago, Sayaka; Hirai, Yuji; Ainoda, Yusuke; Fujita, Takahiro; Muraosa, Yasunori; Kamei, Katsuhiko; Wakayama, Megumi; Shibuya, Kazutoshi; Kikuchi, Ken

2016-01-01

We report herein on the case of a 33-year-old Japanese man in whom an abnormal shadow was detected on chest radiography during a medical checkup after a 1-year-stay in Mexico. Chest computed tomography showed a nodule in the left lower lobe adjacent to the visceral pleura. Histopathologic examination of a thoracoscopic partial pulmonary resection specimen showed coagulation necrosis with a number of yeast-like forms on Grocott staining. In addition, serum anti-Histoplasma antibody positivity was detected with an enzyme-linked immunosorbent assay, and Histoplasma-specific nested real-time polymerase chain reaction results were positive in the pulmonary region. Finally, pulmonary histoplasmosis was diagnosed, and treatment with itraconazole was initiated. The patient's wife who had accompanied him to Mexico was asymptomatic and was not found to have histoplasmosis based on diagnostic imaging and serological findings. Although rare in Japan, histoplasmosis should be considered in the differential diagnosis of pulmonary lesions in patients who have returned from travel to endemic areas.

Reversible capture and release of Cl 2 and Br 2 with a redox-active metal–organic framework

DOE PAGES

Tulchinsky, Yuri; Hendon, Christopher H.; Lomachenko, Kirill A.; ...

2017-03-28

Extreme toxicity, corrosiveness, and volatility pose serious challenges for the safe storage and transportation of elemental chlorine and bromine, which play critical roles in the chemical industry. Solid materials capable of forming stable nonvolatile compounds upon reaction with elemental halogens may partially mitigate these challenges by allowing safe halogen release on demand. Here we demonstrate that elemental halogens quantitatively oxidize coordinatively unsaturated Co(II) ions in a robust azolate metal-organic framework (MOF) to produce stable and safe-to-handle Co(III) materials featuring terminal Co(III)-halogen bonds. Thermal treatment of the oxidized MOF causes homolytic cleavage of the Co(III)-halogen bonds, reduction to Co(II), and concomitantmore » release of elemental halogens. The reversible chemical storage and thermal release of elemental halogens occur with no significant losses of structural integrity, as the parent cobaltous MOF retains its crystallinity and porosity even after three oxidation/reduction cycles. Finally, these results highlight a material operating via redox mechanism that may find utility in the storage and capture of other noxious and corrosive gases.« less

α-SNAP interferes with the zippering of the SNARE protein membrane fusion machinery.

PubMed

Park, Yongsoo; Vennekate, Wensi; Yavuz, Halenur; Preobraschenski, Julia; Hernandez, Javier M; Riedel, Dietmar; Walla, Peter Jomo; Jahn, Reinhard

2014-06-06

Neuronal exocytosis is mediated by soluble N-ethylmaleimide-sensitive factor attachment protein receptor (SNARE) proteins. Before fusion, SNARE proteins form complexes bridging the membrane followed by assembly toward the C-terminal membrane anchors, thus initiating membrane fusion. After fusion, the SNARE complex is disassembled by the AAA-ATPase N-ethylmaleimide-sensitive factor that requires the cofactor α-SNAP to first bind to the assembled SNARE complex. Using chromaffin granules and liposomes we now show that α-SNAP on its own interferes with the zippering of membrane-anchored SNARE complexes midway through the zippering reaction, arresting SNAREs in a partially assembled trans-complex and preventing fusion. Intriguingly, the interference does not result in an inhibitory effect on synaptic vesicles, suggesting that membrane properties also influence the final outcome of α-SNAP interference with SNARE zippering. We suggest that binding of α-SNAP to the SNARE complex affects the ability of the SNARE complex to harness energy or transmit force to the membrane. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

Averaging Principle for the Higher Order Nonlinear Schrödinger Equation with a Random Fast Oscillation

NASA Astrophysics Data System (ADS)

Gao, Peng

2018-06-01

This work concerns the problem associated with averaging principle for a higher order nonlinear Schrödinger equation perturbed by a oscillating term arising as the solution of a stochastic reaction-diffusion equation evolving with respect to the fast time. This model can be translated into a multiscale stochastic partial differential equations. Stochastic averaging principle is a powerful tool for studying qualitative analysis of stochastic dynamical systems with different time-scales. To be more precise, under suitable conditions, we prove that there is a limit process in which the fast varying process is averaged out and the limit process which takes the form of the higher order nonlinear Schrödinger equation is an average with respect to the stationary measure of the fast varying process. Finally, by using the Khasminskii technique we can obtain the rate of strong convergence for the slow component towards the solution of the averaged equation, and as a consequence, the system can be reduced to a single higher order nonlinear Schrödinger equation with a modified coefficient.

Imaging spectroscopy of the missing REMPI bands of methyl radicals: Final touches on all vibrational frequencies of the 3p Rydberg states

NASA Astrophysics Data System (ADS)

Pan, Huilin; Liu, Kopin

2018-01-01

(2 + 1) resonance-enhanced multiphoton ionization (REMPI) detection of methyl radicals, in particular that via the intermediate 3p Rydberg states, has shown to be a powerful method and thus enjoyed a wide range of applications. Methyl has six vibrational modes. Among them—including partially and fully deuterated isotopologs—four out of twenty vibrational frequencies in the intermediate 3p states have so far eluded direct spectroscopic determination. Here, by exploiting the imaging spectroscopy approach to a few judiciously selected chemical reactions, the four long-sought REMPI bands—CHD2(611), CH2D(311), CH2D(511), and CH2D(611)—are discovered, which complete the REMPI identification for probing any vibrational mode of excitation of methyl radical and its isotopologs. These results, in conjunction with those previously reported yet scattered in the literature, are summarized here for ready reference, which should provide all necessary information for further spectral assignments and future studies of chemical dynamics using this versatile REMPI scheme.

Resilient carbon encapsulation of iron pyrite (FeS2) cathodes in lithium ion batteries

NASA Astrophysics Data System (ADS)

Yoder, Tara S.; Tussing, Matthew; Cloud, Jacqueline E.; Yang, Yongan

2015-01-01

Converting iron pyrite (FeS2) from a non-cyclable to a cyclable cathode material for lithium ion batteries has been an ongoing challenge in recent years. Herein we report a promising mitigation strategy: wet-chemistry based conformal encapsulation of synthetic FeS2 nanocrystals in a resilient carbon (RC) matrix (FeS2@RC). The FeS2@RC composite was fabricated by dispersing autoclave-synthesized FeS2 nanocrystals in an aqueous glucose solution, polymerizing the glucose in a hydrothermal reactor, and finally heating the polymer/FeS2 composite in a tube furnace to partially carbonize the polymer. The FeS2@RC electrodes showed superior cyclability compared with the FeS2 electrodes, that is, 25% versus 1% of retention at the 20th cycle. Based on electrochemical analysis, XRD study, and SEM characterization, the performance enhancement was attributed to RC's ability to accommodate volume fluctuation, enhance charge transfer, alleviate detrimental side reactions, and suppress loss of the active material. Furthermore, the remaining issues associated with the current system were identified and future research directions were proposed.

Averaging Principle for the Higher Order Nonlinear Schrödinger Equation with a Random Fast Oscillation

NASA Astrophysics Data System (ADS)

Gao, Peng

2018-04-01

This work concerns the problem associated with averaging principle for a higher order nonlinear Schrödinger equation perturbed by a oscillating term arising as the solution of a stochastic reaction-diffusion equation evolving with respect to the fast time. This model can be translated into a multiscale stochastic partial differential equations. Stochastic averaging principle is a powerful tool for studying qualitative analysis of stochastic dynamical systems with different time-scales. To be more precise, under suitable conditions, we prove that there is a limit process in which the fast varying process is averaged out and the limit process which takes the form of the higher order nonlinear Schrödinger equation is an average with respect to the stationary measure of the fast varying process. Finally, by using the Khasminskii technique we can obtain the rate of strong convergence for the slow component towards the solution of the averaged equation, and as a consequence, the system can be reduced to a single higher order nonlinear Schrödinger equation with a modified coefficient.

New neutrino physics and the altered shapes of solar neutrino spectra

NASA Astrophysics Data System (ADS)

Lopes, Ilídio

2017-01-01

Neutrinos coming from the Sun's core have been measured with high precision, and fundamental neutrino oscillation parameters have been determined with good accuracy. In this work, we estimate the impact that a new neutrino physics model, the so-called generalized Mikheyev-Smirnov-Wolfenstein (MSW) oscillation mechanism, has on the shape of some of leading solar neutrino spectra, some of which will be partially tested by the next generation of solar neutrino experiments. In these calculations, we use a high-precision standard solar model in good agreement with helioseismology data. We found that the neutrino spectra of the different solar nuclear reactions of the pp chains and carbon-nitrogen-oxygen cycle have quite distinct sensitivities to the new neutrino physics. The He P and 8B neutrino spectra are the ones in which their shapes are more affected when neutrinos interact with quarks in addition to electrons. The shapes of the 15O and 17F neutrino spectra are also modified, although in these cases the impact is much smaller. Finally, the impact in the shapes of the P P and 13N neutrino spectra is practically negligible.

Formation of cratonic lithosphere: An integrated thermal and petrological model

NASA Astrophysics Data System (ADS)

Herzberg, Claude; Rudnick, Roberta

2012-09-01

The formation of cratonic mantle peridotite of Archean age is examined within the time frame of Earth's thermal history, and how it was expressed by temporal variations in magma and residue petrology. Peridotite residues that occupy the lithospheric mantle are rare owing to the effects of melt-rock reaction, metasomatism, and refertilization. Where they are identified, they are very similar to the predicted harzburgite residues of primary magmas of the dominant basalts in greenstone belts, which formed in a non-arc setting (referred to here as "non-arc basalts"). The compositions of these basalts indicate high temperatures of formation that are well-described by the thermal history model of Korenaga. In this model, peridotite residues of extensive ambient mantle melting had the highest Mg-numbers, lowest FeO contents, and lowest densities at ~ 2.5-3.5 Ga. These results are in good agreement with Re-Os ages of kimberlite-hosted cratonic mantle xenoliths and enclosed sulfides, and provide support for the hypothesis of Jordan that low densities of cratonic mantle are a measure of their high preservation potential. Cratonization of the Earth reached its zenith at ~ 2.5-3.5 Ga when ambient mantle was hot and extensive melting produced oceanic crust 30-45 km thick. However, there is a mass imbalance exhibited by the craton-wide distribution of harzburgite residues and the paucity of their complementary magmas that had compositions like the non-arc basalts. We suggest that the problem of the missing basaltic oceanic crust can be resolved by its hydration, cooling and partial transformation to eclogite, which caused foundering of the entire lithosphere. Some of the oceanic crust partially melted during foundering to produce continental crust composed of tonalite-trondhjemite-granodiorite (TTG). The remaining lithosphere gravitationally separated into 1) residual eclogite that continued its descent, and 2) buoyant harzburgite diapirs that rose to underplate cratonic nuclei composed of non-arc basalts and TTG. Finally, assembly of cratonic nuclei into cratons at convergent boundaries substantially modified harzburgite residues by melt-rock reaction.

Fabrication of a glycerol from CO2 reaction system, supplement

NASA Technical Reports Server (NTRS)

Weiss, A. H.

1973-01-01

The fabrication, installation, and testing of a glycerol hydrogenation and a CO2 hydrogenation - CH4 partial oxidation units are reported. The glycerol system proved to be operational while the CO2 system was installed but not bought on operational steam.

A Kinetic Experiment for the Biochemistry Laboratory.

ERIC Educational Resources Information Center

Palmer, Richard E.

1986-01-01

Discusses the use of specific reactions of metabolic pathways to make measurements in the laboratory. Describes an adaptation of an experiment used in undergraduate biochemistry laboratories involving the induction of an enzyme in E. coli, as well as its partial purification and characterization. (TW)

Development and evaluation of epoxidized soybean oil-based polymers

NASA Astrophysics Data System (ADS)

Juangvanich, Nuanpen

Epoxidized Soybean Oil (ESO) based polymers were developed using diamine curing agents and BF3:NH2C2H5 as catalyst. Reactions involved the curing process were explored and monitored by DSC and IR analysis. Amine-epoxy addition reactions governed the main curing reaction at the temperature range of 60--235°C, and the supplementary reactions at higher temperatures were either homopolymerization or etherification reaction. In the aliphatic curing reactions, the epoxy-rich system favored the supplementary reactions at high temperature, however, ESO cured with 1,6 hexanediamine (HDA) always produced the high temperature reaction products, due to some side reactions and the high volatile nature. The curing reaction with aromatic diamines produced inherent rigidity to the cured ESO network, which decreased the high temperature reactions. The system cured with a short aromatic diamine, 1,4-phenyldiamine (PDA), produced a small extent of high temperature reaction, as well. It was believed that the long length diamine with wide separation of the two amines underwent an intermolecular cross-linking reaction, and derived better properties than the shorter diamine. A post-cure process was used to improve the final polymer properties by increasing the temperature after the initial curing reaction was quenched due to gelation. Extending the time of post-curing did not significantly improve properties of the final ESO polymers. Exposing the cured samples at 180°C for longer than 12 hours decreased the properties of the cured material, due to thermal strain generating in the network structure. To increase time efficiency, short heat cycles were performed by post-curing right after gelation, and the cured ESO polymer had tensile strength of 32 MPa, modulus 750 MPa and toughness 1.3 MPa. With the introduction of EPON 828, the mechanical properties of a new ESO polymer improved; having strength above 40 MPa, modulus great than 1,000 MPa, and Tg higher than 40°C. Finally, a rice hull particleboard was developed using the cured ESO resin as adhesive, and the board had strength comparable to the National Bureau of Standards minimum requirement for particleboard. A 35 wt % of ESO resin imparted the highest strength for the rice hull board, with a value of 15.5 MPa.

Bayesian inversion analysis of nonlinear dynamics in surface heterogeneous reactions.

PubMed

Omori, Toshiaki; Kuwatani, Tatsu; Okamoto, Atsushi; Hukushima, Koji

2016-09-01

It is essential to extract nonlinear dynamics from time-series data as an inverse problem in natural sciences. We propose a Bayesian statistical framework for extracting nonlinear dynamics of surface heterogeneous reactions from sparse and noisy observable data. Surface heterogeneous reactions are chemical reactions with conjugation of multiple phases, and they have the intrinsic nonlinearity of their dynamics caused by the effect of surface-area between different phases. We adapt a belief propagation method and an expectation-maximization (EM) algorithm to partial observation problem, in order to simultaneously estimate the time course of hidden variables and the kinetic parameters underlying dynamics. The proposed belief propagation method is performed by using sequential Monte Carlo algorithm in order to estimate nonlinear dynamical system. Using our proposed method, we show that the rate constants of dissolution and precipitation reactions, which are typical examples of surface heterogeneous reactions, as well as the temporal changes of solid reactants and products, were successfully estimated only from the observable temporal changes in the concentration of the dissolved intermediate product.

Exploring the Reaction Pathways of Bioglycerol Hydrodeoxygenation to Propene over Molybdena-Based Catalysts.

PubMed

Zacharopoulou, Vasiliki; Vasiliadou, Efterpi S; Lemonidou, Angeliki A

2018-01-10

The one-step reaction of glycerol with hydrogen to form propene selectively is a particularly challenging catalytic pathway that has not yet been explored thoroughly. Molybdena-based catalysts are active and selective to C-O bond scission; propene is the only product in the gas phase under the standard reaction conditions, and further hydrogenation to propane is impeded. Within this context, this work focuses on the exploration of the reaction pathways and the investigation of various parameters that affect the catalytic performance, such as the role of hydrogen on the product distribution and the effect of the catalyst pretreatment step. Under a hydrogen atmosphere, propene is produced primarily via 2-propenol, whereas under an inert atmosphere propanal and glycerol dissociation products are formed mainly. The reaction most likely proceeds through a reverse Mars-van Krevelen mechanism as partially reduced Mo species drive the reaction to the formation of the desired product. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Membrane-micelle model for humus in soils and sediments and its relation to humification

USGS Publications Warehouse

Wershaw, Robert L.

1994-01-01

Humification, the process whereby biomass consisting of dead plant and animal remains is converted into soil organic matter (humus), is one of the basic processes of the carbon cycle. The organic compounds that make up plant and animal tissue are thermodynamically unstable in the oxidizing atmosphere at the surface of the Earth. After the organisms in which they are incorporated die, the compounds are converted back to carbon dioxide and water by degradation reactions catalyzed by enzymes secreted by micro-organisms. However, not all the organic compounds in the dead biomass are immediately converted; some of the material is only partially oxidized. The residue left after partial oxidative degradation of the dead biomass is the source of the organic compounds that accumulate in soils and sediments as humus. Previously, humification was thought to involve a conversion of degradation products by a series of polymerization reactions into new types of polymeric species that are different from the precursor molecular species in the original biomass. However, it is proposed here that the depolymerization and oxidation reactions that take place during the enzymatic degradation of biopolymers produce amphiphiles--molecules that have a polar (hydrophilic) part and a nonpolar (hydrophobic) part. These amphiphiles that result from the partial oxidative degradation of dead biomass assemble spontaneously into ordered aggregates in which the hydrophobic parts of the molecules form the interiors and the hydrophilic parts of the molecules make up the exterior surfaces of the aggregates. These ordered aggregates constitute the humus in soils and sediments. Humus ordered aggregates most likely exist as bilayer membranes coating mineral grains and as micelles in solution.

Catalytic two-stage coal hydrogenation process using extinction recycle of heavy liquid fraction

DOEpatents

MacArthur, J.B.; Comolli, A.G.; McLean, J.B.

1989-10-17

A process is described for catalytic two-stage hydrogenation and liquefaction of coal with selective extinction recycle of all heavy liquid fractions boiling above a distillation cut point of about 600--750 F to produce increased yields of low-boiling hydrocarbon liquid and gas products. In the process, the particulate coal feed is slurried with a process-derived liquid solvent normally boiling above about 650 F and fed into a first stage catalytic reaction zone operated at conditions which promote controlled rate liquefaction of the coal, while simultaneously hydrogenating the hydrocarbon recycle oils. The first stage reactor is maintained at 710--800 F temperature, 1,000--4,000 psig hydrogen partial pressure, and 10-90 lb/hr per ft[sup 3] catalyst space velocity. Partially hydrogenated material withdrawn from the first stage reaction zone is passed directly to the second stage catalytic reaction zone maintained at 760--860 F temperature for further hydrogenation and hydroconversion reactions. A 600--750 F[sup +] fraction containing 0--20 W % unreacted coal and ash solids is recycled to the coal slurrying step. If desired, the cut point lower boiling fraction can be further catalytically hydrotreated. By this process, the coal feed is successively catalytically hydrogenated and hydroconverted at selected conditions, to provide significantly increased yields of desirable low-boiling hydrocarbon liquid products and minimal production of hydrocarbon gases, and no net production of undesirable heavy oils and residuum materials. 2 figs.

Catalytic two-stage coal hydrogenation process using extinction recycle of heavy liquid fraction

DOEpatents

MacArthur, James B.; Comolli, Alfred G.; McLean, Joseph B.

1989-01-01

A process for catalytic two-stage hydrogenation and liquefaction of coal with selective extinction recycle of all heavy liquid fractions boiling above a distillation cut point of about 600.degree.-750.degree. F. to produce increased yields of low-boiling hydrocarbon liquid and gas products. In the process, the particulate coal feed is slurried with a process-derived liquid solvent normally boiling above about 650.degree. F. and fed into a first stage catalytic reaction zone operated at conditions which promote controlled rate liquefaction of the coal, while simultaneously hydrogenating the hydrocarbon recycle oils. The first stage reactor is maintained at 710.degree.-800.degree. F. temperature, 1000-4000 psig hydrogen partial pressure, and 10-90 lb/hr per ft.sup.3 catalyst space velocity. Partially hydrogenated material withdrawn from the first stage reaction zone is passed directly to the second stage catalytic reaction zone maintained at 760.degree.-860.degree. F. temperature for further hydrogenation and hydroconversion reactions. A 600.degree.-750.degree. F..sup.+ fraction containing 0-20 W % unreacted coal and ash solids is recycled to the coal slurrying step. If desired, the cut point lower boiling fraction can be further catalytically hydrotreated. By this process, the coal feed is successively catalytically hydrogenated and hydroconverted at selected conditions, to provide significantly increased yields of desirable low-boiling hydrocarbon liquid products and minimal production of hydrocarbon gases, and no net production of undesirable heavy oils and residuum materials.

Thiols in Hydrothermal Solution: Standard Partial Molal Properties and Their Role in the Organic Geochemistry of Hydrothermal Environments

NASA Technical Reports Server (NTRS)

Schulte, Mitchell D.; Rogers, Karyn L.; DeVincenzi, D. (Technical Monitor)

2001-01-01

Modern seafloor hydrothermal systems are locations where great varieties of geochemistry occur due to the enormous disequilibrium between vent fluids and seawater. The disequilibrium geochemistry has been hypothesized to include reactions to synthesize organic compounds. Despite the incomplete understanding of the carbon budget in hydrothermal systems, the organic geochemistry of these sites has received little attention. Experimental simulations of these environments, however, indicate that organic compounds may have difficulty forming in a purely aqueous environment. On the other hand, thiols, thioesters and disulfides have been implicated as reaction intermediates between CO or CO2 in experiments of carbon reduction in hydrothermal environments, as well as in a variety of biological processes and other abiotic reactions. The reduction of CO2 to thesis, for example, is observed using the FeS-H2S/FeS2 couple to provide the reducing power. We have used recent advances in theoretical geochemistry to estimate the standard partial moral thermodynamic properties and parameters for the revised Helgeson-Kirkham-Flowers equation of state for aqueous straight-chain alkyl thesis. With these data and parameters we have evaluated the role that organic sulfur compounds may play as reaction intermediates during organic compound synthesis. We conclude that organic sulfur compounds may hold the key to the organic chemistry leading to the origin of life in hydrothermal settings. These results may also explain the presence of sulfur in a number of biomolecules present in ancient thermophilic microorganisms.

76 FR 68400 - Certain Steel Threaded Rod From the People's Republic of China: Final Results and Final Partial...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-11-04

... DEPARTMENT OF COMMERCE International Trade Administration [A-570-932] Certain Steel Threaded Rod... the first administrative review of the antidumping duty order on certain steel threaded rod (``steel... notice. The period of review (``POR'') is October 8, 2008, through March 31, 2010. \\1\\ See Certain Steel...

76 FR 20950 - Stainless Steel Bar From India: Extension of Time Limit for the Final Results of the 2009-2010...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-04-14

... DEPARTMENT OF COMMERCE International Trade Administration [A-533-810] Stainless Steel Bar From India: Extension of Time Limit for the Final Results of the 2009-2010 Antidumping Duty Administrative... Stainless Steel Bar From India: Preliminary Results of, and Partial Rescission of, the Antidumping Duty...

78 FR 35251 - Seamless Refined Copper Pipe and Tube From the People's Republic of China: Final Results and...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-06-12

... and Tube From the People's Republic of China: Final Results and Partial Revocation of 2010/11... and tube (``copper pipe and tube'') from the People's Republic of China (``PRC''). The period of... published Seamless Refined Copper Pipe and Tube From the People's Republic of China: Preliminary Results of...

77 FR 12553 - Steel Wire Garment Hangers From the People's Republic of China: Final Results and Final Partial...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-03-01

... DEPARTMENT OF COMMERCE International Trade Administration [A-570-918] Steel Wire Garment Hangers... duty order \\1\\ on steel wire garment hangers from the People's Republic of China (``PRC'').\\2\\ We gave... Duty Order: Steel Wire Garment Hangers From the People's Republic of China, 73 FR 58111 (October 6...

40 CFR 265.142 - Cost estimate for closure.

Code of Federal Regulations, 2010 CFR

2010-07-01

... must equal the cost of final closure at the point in the facility's active life when the extent and... at all times over the life of the facility. (3) The closure cost estimate may not incorporate any... facility at the time of partial or final closure. (4) The owner or operator may not incorporate a zero cost...

40 CFR 265.142 - Cost estimate for closure.

Code of Federal Regulations, 2011 CFR

2011-07-01

... must equal the cost of final closure at the point in the facility's active life when the extent and... at all times over the life of the facility. (3) The closure cost estimate may not incorporate any... facility at the time of partial or final closure. (4) The owner or operator may not incorporate a zero cost...

75 FR 20342 - Certain Circular Welded Non-Alloy Steel Pipe From Mexico: Final Results of Antidumping Duty...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-04-19

...-Alloy Steel Pipe From Mexico: Final Results of Antidumping Duty Administrative Review and Rescission of...- alloy steel pipe from Mexico. See Certain Circular Welded Non-Alloy Steel Pipe From Mexico; Preliminary... remaining three respondents. See Certain Circular Welded Non-Alloy Steel Pipe from Mexico: Notice of Partial...

Influence of Gender and Other Factors to Final Grade

ERIC Educational Resources Information Center

Domeova, Ludmila; Jindrova, Andrea; Fejfar, Jiri

2015-01-01

The study focused on the relations between the partial evaluation and the final grade. The investigation has been done on a group of 269 students of the Czech University of Life Sciences in Prague, in the course of Mathematical Methods, who have to go through a strictly defined evaluation scheme. The results of statistical analysis confirmed that…

Research on Nonlinear Dynamical Systems.

DTIC Science & Technology

1983-01-10

Applied Math., to appear. [26] Variational inequalities and flow in porous media, LCDS’Lecture Notes, Brown University #LN 82-1, July 1982. [27] On...approximation schemes for parabolic and hyperbolic systems of partial differential equations, including higher order equations of elasticity based on the...51,58,59,63,64,69]. Finally, stability and bifurcation in parabolic partial differential equations is the focus of [64,65,67,72,73]. In addition to these broad

Differential cross sections and polarization observables from CLAS K* photoproduction and the search for new N* states

NASA Astrophysics Data System (ADS)

Anisovich, A. V.; Hicks, K.; Klempt, E.; Nikonov, V. A.; Sarantsev, A.; Tang, W.; Adikaram, D.; Akbar, Z.; Amaryan, M. J.; Anefalos Pereira, S.; Badui, R. A.; Ball, J.; Battaglieri, M.; Batourine, V.; Bedlinskiy, I.; Biselli, A. S.; Briscoe, W. J.; Burkert, V. D.; Carman, D. S.; Celentano, A.; Chandavar, S.; Chetry, T.; Ciullo, G.; Clark, L.; Cole, P. L.; Compton, N.; Contalbrigo, M.; Crede, V.; D'Angelo, A.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Deur, A.; Djalali, C.; Dugger, M.; Dupre, R.; Egiyan, H.; El Alaoui, A.; El Fassi, L.; Eugenio, P.; Fanchini, E.; Fedotov, G.; Filippi, A.; Fleming, J. A.; Gevorgyan, N.; Ghandilyan, Y.; Giovanetti, K. L.; Girod, F. X.; Gleason, C.; Gothe, R. W.; Griffioen, K. A.; Guo, L.; Hanretty, C.; Harrison, N.; Hattawy, M.; Holtrop, M.; Hughes, S. M.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Jenkins, D.; Jiang, H.; Jo, H. S.; Joosten, S.; Keller, D.; Khachatryan, G.; Khandaker, M.; Kim, W.; Klein, F. J.; Kubarovsky, V.; Lanza, L.; Lenisa, P.; Livingston, K.; MacGregor, I. J. D.; Markov, N.; McKinnon, B.; Meyer, C. A.; Mirazita, M.; Mokeev, V.; Montgomery, R. A.; Movsisyan, A.; Munevar, E.; Munoz Camacho, C.; Murdoch, G.; Nadel-Turonski, P.; Net, L. A.; Ni, A.; Niccolai, S.; Niculescu, I.; Osipenko, M.; Ostrovidov, A. I.; Paolone, M.; Paremuzyan, R.; Park, K.; Pasyuk, E.; Peng, P.; Phelps, W.; Pisano, S.; Pogorelko, O.; Price, J. W.; Prok, Y.; Puckett, A. J. R.; Raue, B. A.; Ripani, M.; Ritchie, B. G.; Rosner, G.; Roy, P.; Sabatié, F.; Schumacher, R. A.; Sharabian, Y. G.; Skorodumina, Iu.; Smith, G. D.; Sokhan, D.; Sparveris, N.; Stankovic, I.; Stepanyan, S.; Strauch, S.; Sytnik, V.; Tian, Ye.; Ungaro, M.; Voskanyan, H.; Voutier, E.; Walford, N. K.; Watts, D. P.; Wood, M. H.; Zachariou, N.; Zhang, J.; Zonta, I.; CLAS Collaboration

2017-08-01

The reaction γp →K*+ Λ was measured using the CLAS detector for photon energies between the threshold and 3.9 GeV at the Thomas Jefferson National Accelerator Facility. For the first time, spin-density matrix elements have been extracted for this reaction. Differential cross sections, spin density matrix elements, and the Λ recoil polarization are compared with theoretical predictions using the BnGa partial wave analysis. The main result is the evidence for significant contributions from N (1895) 1 /2- and N (2100) 1 /2+ to the reaction. Branching ratios for decays into K* Λ for these resonances and further resonances are reported.

CRUCIBLE LINING METHOD

DOEpatents

Bone, W.H.; Schmidt, W.W.

1958-11-01

A method is presented for forming refractory liners in cylindrical reaction vessels used for the reductlon of uranium tetrafluoride to metallic uranium. A preliminary form, having positioning lugs attached thereto, is inserted into the reaction vessel and the refractory powder, usually CaO, is put in the annular space between the form and the inner wall of the reaction vessel. A jolting table is used to compact this charge of liner material ln place, and after thls has been done, the preliminary form is removed and the flnal form or plug is lnserted without disturbing the partially completed lining. The remainder of the lining charge is then introduced and compacted by jolting, after which the form is removed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yung, M. M.; Cheah, S.; Kuhn, J. N.

Sulfur K-edge XANES was used to monitor sulfur species transforming from sulfides to sulfates during steam + air regeneration on a Ni/Mg/K/Al{sub 2}O{sub 3} catalyst used to condition biomass-derived syngas. The catalyst was tested for multiple reaction/regeneration cycles. Post-reaction samples showed the presence of sulfides on the H{sub 2}S-poisoned nickel catalyst. Although some gaseous sulfur species were observed to leave the catalyst bed during regeneration, sulfur remained on the catalyst and a transformation from sulfides to sulfates was observed. The subsequent H{sub 2} reduction led to a partial reduction of sulfates back to sulfides. A proposed reaction sequence is presentedmore » and recommended regeneration strategies are discussed.« less

Heat of Combustion of the Product Formed by the Reaction of Diborane with 1,3-Butadiene

NASA Technical Reports Server (NTRS)

Tannenbaum, Stanley; Allen, Harrison, Jr.

1953-01-01

The net heat of combustion of the product formed by the reaction of diborane with 1,3-butadiene was found to be 18,700+/-150 Btu per pound for the reaction of liquid fuel to gaseous carbon dioxide, gaseous water, and solid boric oxide. The measurements were made in a Parr oxygen-bomb calorimeter, and the combustion was believed to be 98 percent complete. The estimated net heat of combustion for complete combustion would therefore be 19,075+/-150 Btu per pound. Since this value is approximately the same as the heat of combustion of butadiene, it seems certain that the material is partially oxidized.

The Maintenance of Wakefulness Test and driving simulator performance.

PubMed

Banks, Siobhan; Catcheside, Peter; Lack, Leon C; Grunstein, Ron R; McEvoy, R Doug

2005-11-01

It has been suggested that the Maintenance of Wakefulness Test (MWT) may be clinically useful to assess fitness to drive, yet little is known about the actual relationship between sleep latency and driving performance. This study examined the ability of 2 MWT trials to predict driving-simulator performance in healthy individuals. Experimental. NA. Twenty healthy volunteers (mean age 22.8 years; 9 men). NA. The MWT and driving-simulator performance were examined under 2 conditions-partial sleep deprivation and a combination of partial sleep deprivation and alcohol consumption. Each subject was studied a week apart, with the order randomly assigned. Subjects completed a nighttime 70-minute AusEd driving simulation task and two 40-minute MWT trials, 1 before (MWT1) and 1 after (MWT2) the driving task. In the sleep-deprived condition, the MWT1 sleep latency was inversely correlated with braking reaction time. During the partial sleep deprivation and alcohol condition, the number of microsleeps during the driving task, steering deviation, braking reaction time, and crashes all negatively correlated with the MWT1 sleep latency. Additionally, construction of a receiver-operator characteristic curve revealed that MWT1 sleep latency in the partial sleep deprivation plus alcohol condition significantly discriminated subjects who had a crash from those who did not. These results indicate that sleep latency on the MWT is a reasonable predictor of driving simulator performance in sleepy, alcohol-impaired, normal subjects. Further research is needed to examine the relationship between daytime MWT results and driving simulator performance in sleepy patients (eg, those with obstructive sleep apnea) and in experimentally sleep-deprived normal subjects.

The GAP arginine finger movement into the catalytic site of Ras increases the activation entropy

PubMed Central

Kötting, Carsten; Kallenbach, Angela; Suveyzdis, Yan; Wittinghofer, Alfred; Gerwert, Klaus

2008-01-01

Members of the Ras superfamily of small G proteins play key roles in signal transduction pathways, which they control by GTP hydrolysis. They are regulated by GTPase activating proteins (GAPs). Mutations that prevent hydrolysis cause severe diseases including cancer. A highly conserved “arginine finger” of GAP is a key residue. Here, we monitor the GTPase reaction of the Ras·RasGAP complex at high temporal and spatial resolution by time-resolved FTIR spectroscopy at 260 K. After triggering the reaction, we observe as the first step a movement of the switch-I region of Ras from the nonsignaling “off” to the signaling “on” state with a rate of 3 s−1. The next step is the movement of the “arginine finger” into the active site of Ras with a rate of k2 = 0.8 s−1. Once the arginine points into the binding pocket, cleavage of GTP is fast and the protein-bound Pi intermediate forms. The switch-I reversal to the “off” state, the release of Pi, and the movement of arginine back into an aqueous environment is observed simultaneously with k3 = 0.1 s−1, the rate-limiting step. Arrhenius plots for the partial reactions show that the activation energy for the cleavage reaction is lowered by favorable positive activation entropy. This seems to indicate that protein-bound structured water molecules are pushed by the “arginine finger” movement out of the binding pocket into the bulk water. The proposed mechanism shows how the high activation barrier for phosphoryl transfer can be reduced by splitting into partial reactions separated by a Pi-intermediate. PMID:18434546

A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions.

PubMed

Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C; Brooks, Scott C; Pace, Molly N; Kim, Young-Jin; Jardine, Philip M; Watson, David B

2007-06-16

This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing N(E) equilibrium reactions and a set of reactive transport equations of M-N(E) kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.

Streamlined ammonia removal from wastewater using biological deammonification process

USDA-ARS?s Scientific Manuscript database

In this work we evaluated biological deammonification process to more economically remove ammonia from livestock wastewater. The process combines partial nitritation (PN) and anammox. The anammox is a biologically mediated reaction that oxidizes ammonia (NH4+) and releases di-nitrogen gas (N2) unde...

Review of Medicine in Special Education: The Crisis of Diagnosis: Need for Intervention

ERIC Educational Resources Information Center

Freeman, Roger D.

1971-01-01

The review summarizes theoretical issues involved in the diagnosis of handicapping conditions, describes reactions of family members, outlines principles of management for physicians, and examines aspects of anticipatory counseling where partial or total loss of a child is foreseen. (GW)

Partial report and other sampling procedures overestimate the duration of iconic memory.

PubMed

Appelman, I B

1980-03-01

In three experiments, subjects estimated the duration of a brief visual image (iconic memory) either directly by adjusting onset of a click to offset of the visual image, or indirectly with a Sperling partial report (sampling) procedure. The results indicated that partial report and other sampling procedures may reflect other brief phenomena along with iconic memory. First, the partial report procedure yields a greater estimate of the duration of iconic memory than the more direct click method. Second, the partial report estimate of the duration of iconic memory is affected if the subject is required to simultaneously retain a list of distractor items (memory load), while the click method estimate of the duration of iconic memory is not affected by a memory load. Finally, another sampling procedure based on visual cuing yields different estimates of the duration of iconic memory depending on how many items are cued. It was concluded that partial report and other sampling procedures overestimate the duration of iconic memory.

Branching ratio of the electromagnetic decay of the Σ+(1385)

NASA Astrophysics Data System (ADS)

Keller, D.; Hicks, K.; Adhikari, K. P.; Adikaram, D.; Amaryan, M. J.; Anghinolfi, M.; Baghdasaryan, H.; Ball, J.; Battaglieri, M.; Bedlinskiy, I.; Biselli, A. S.; Bookwalter, C.; Boiarinov, S.; Branford, D.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Carman, D. S.; Celentano, A.; Chandavar, S.; Cole, P. L.; Contalbrigo, M.; Crede, V.; D'Angelo, A.; Daniel, A.; Dashyan, N.; de Vita, R.; de Sanctis, E.; Djalali, C.; Doughty, D.; Dupre, R.; El Alaoui, A.; El Fassi, L.; Elouadrhiri, L.; Eugenio, P.; Fedotov, G.; Gabrielyan, M. Y.; Gevorgyan, N.; Gilfoyle, G. P.; Giovanetti, K. L.; Gohn, W.; Golovatch, E.; Gothe, R. W.; Graham, L.; Griffioen, K. A.; Guidal, M.; Guler, N.; Guo, L.; Hafidi, K.; Hakobyan, H.; Holtrop, M.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Jo, H. S.; Joo, K.; Khandaker, M.; Khetarpal, P.; Kim, A.; Kim, W.; Klein, F. J.; Kubarovsky, A.; Kubarovsky, V.; Kuleshov, S. V.; Lu, H. Y.; MacGregor, I. J. D.; Mao, Y.; Markov, N.; Mayer, M.; McKinnon, B.; Meyer, C. A.; Mineeva, T.; Mirazita, M.; Mokeev, V.; Moutarde, H.; Munevar, E.; Nadel-Turonski, P.; Nasseripour, R.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Osipenko, M.; Ostrovidov, A. I.; Paolone, M.; Pappalardo, L.; Paremuzyan, R.; Park, K.; Park, S.; Pasyuk, E.; Anefalos Pereira, S.; Pisano, S.; Pogorelko, O.; Pozdniakov, S.; Procureur, S.; Prok, Y.; Protopopescu, D.; Raue, B. A.; Ricco, G.; Rimal, D.; Ripani, M.; Ritchie, B. G.; Rosner, G.; Rossi, P.; Sabatié, F.; Saini, M. S.; Salgado, C.; Schott, D.; Schumacher, R. A.; Seraydaryan, H.; Sharabian, Y. G.; Smith, E. S.; Smith, G. D.; Sober, D. I.; Sokhan, D.; Stepanyan, S. S.; Stepanyan, S.; Stoler, P.; Strauch, S.; Taiuti, M.; Tang, W.; Taylor, C. E.; Tkachenko, S.; Vernarsky, B.; Vineyard, M. F.; Vlassov, A. V.; Voskanyan, H.; Voutier, E.; Watts, D. P.; Wood, M. H.; Zachariou, N.; Zana, L.; Zhao, B.; Zhao, Z. W.

2012-03-01

The CLAS detector was used to obtain the first ever measurement of the electromagnetic decay of the Σ*+(1385) from the reaction γp→K0Σ*+(1385). A real photon beam with a maximum energy of 3.8 GeV was incident on a liquid-hydrogen target, resulting in the photoproduction of the kaon and Σ* hyperon. Kinematic fitting was used to separate the reaction channel from the background processes. The fitting algorithm exploited a new method to kinematically fit neutrons in the CLAS detector, leading to the measured decay widths ratio Σ+(1385)→Σ+γ/Σ+(1385)→Σ+π0=11.95±2.21(stat)-1.21+0.53(sys)% and a deduced partial width of 250.0±56.9(stat)-41.2+34.3(sys)keV. A U-spin symmetry test using the SU(3) flavor-multiplet representation yields predictions for the Σ*+(1385)→Σ+γ and Σ*0(1385)→Λγ partial widths that agree with the experimental measurements.

Reactive multi-particle collision dynamics with reactive boundary conditions

NASA Astrophysics Data System (ADS)

Sayyidmousavi, Alireza; Rohlf, Katrin

2018-07-01

In the present study, an off-lattice particle-based method called the reactive multi-particle collision (RMPC) dynamics is extended to model reaction-diffusion systems with reactive boundary conditions in which the a priori diffusion coefficient of the particles needs to be maintained throughout the simulation. To this end, the authors have made use of the so-called bath particles whose purpose is only to ensure proper diffusion of the main particles in the system. In order to model partial adsorption by a reactive boundary in the RMPC, the probability of a particle being adsorbed, once it hits the boundary, is calculated by drawing an analogy between the RMPC and Brownian Dynamics. The main advantages of the RMPC compared to other molecular based methods are less computational cost as well as conservation of mass, energy and momentum in the collision and free streaming steps. The proposed approach is tested on three reaction-diffusion systems and very good agreement with the solutions to their corresponding partial differential equations is observed.

Ultimate intrinsic coercivity samarian-cobalt magnet. An Earth based feasibility study for Space Shuttle missions

NASA Technical Reports Server (NTRS)

Das, D.; Kumar, K.; Frost, R. T.; Chang, C. W.

1982-01-01

Techniques for the electromagnetic containerless reaction of samarium with cobalt for the formation of samarium-cobalt alloys are summarized. The effort expended to reduce and instrument the oxygen partial pressure in the reaction chamber and coolant gas system are described as well as the experiments in which these improvements were shown to be partially effective. A stainless steel glove box capable of being evacuated to low 10 to the -6th torr pressure and refilled with ultra-pure argon was built and installed. Necessary accessories to perform SmCo5 powder preparation, compaction and subsequent encapsulation of the powder inside a hot isostatic pressing cannister were designed, built, and incorporated into the chamber. All accessories were tested for proper functioning inside the chamber. Using the facility, the first batch of densified SmCo5 powder was fabricated to near total density. Analysis of the densified compacts shows that oxygen contamination during fabrication was near zero.

Partial wave analysis of the reaction γ p → p ω and the search for nucleon resonances

DOE PAGES

Williams, M.; Applegate, D.; Bellis, M.; ...

2009-12-30

We performed an event-based partial wave analysis (PWA) of the reaction γ p -> p ω on a high-statistics dataset obtained using the CLAS at Jefferson Lab for center-of-mass energies from threshold up to 2.4 GeV. This analysis benefits from access to the world's first high precision spin density matrix element measurements, available to the event-based PWA through the decay distribution of omega-> π + π - π 0. The data confirm the dominance of the t-channel π 0 exchange amplitude in the forward direction. The dominant resonance contributions are consistent with the previously identified states F[15](1680) and D[13](1700)more » near threshold, as well as the G[17](2190) at higher energies. Suggestive evidence for the presence of a J(P)=5/2 + state around 2 GeV, a "missing" state, has also been found. Evidence for other states is inconclusive.« less

Enzymic synthesis of indole-3-acetyl-1-O-beta-d-glucose. I. Partial purification and characterization of the enzyme from Zea mays

NASA Technical Reports Server (NTRS)

Leznicki, A. J.; Bandurski, R. S.

1988-01-01

The first enzyme-catalyzed reaction leading from indole-3-acetic acid (IAA) to the myo-inositol esters of IAA is the synthesis of indole-3-acetyl-1-O-beta-D-glucose from uridine-5'-diphosphoglucose (UDPG) and IAA. The reaction is catalyzed by the enzyme, UDPG-indol-3-ylacetyl glucosyl transferase (IAA-glucose-synthase). This work reports methods for the assay of the enzyme and for the extraction and partial purification of the enzyme from kernels of Zea mays sweet corn. The enzyme has an apparent molecular weight of 46,500 an isoelectric point of 5.5, and its pH optimum lies between 7.3 and 7.6. The enzyme is stable to storage at zero degrees but loses activity during column chromatographic procedures which can be restored only fractionally by addition of column eluates. The data suggest either multiple unknown cofactors or conformational changes leading to activity loss.

Plasma reforming and partial oxidation of hydrocarbon fuel vapor to produce synthesis gas and/or hydrogen gas

DOEpatents

Kong, Peter C.; Detering, Brent A.

2003-08-19

Methods and systems for treating vapors from fuels such as gasoline or diesel fuel in an internal combustion engine, to form hydrogen gas or synthesis gas, which can then be burned in the engine to produce more power. Fuel vapor, or a mixture of fuel vapor and exhaust gas and/or air, is contacted with a plasma, to promote reforming reactions between the fuel vapor and exhaust gas to produce carbon monoxide and hydrogen gas, partial oxidation reactions between the fuel vapor and air to produce carbon monoxide and hydrogen gas, or direct hydrogen and carbon particle production from the fuel vapor. The plasma can be a thermal plasma or a non-thermal plasma. The plasma can be produced in a plasma generating device which can be preheated by contact with at least a portion of the hot exhaust gas stream, thereby decreasing the power requirements of the plasma generating device.

Plasma Reforming And Partial Oxidation Of Hydrocarbon Fuel Vapor To Produce Synthesis Gas And/Or Hydrogen Gas

DOEpatents

Kong, Peter C.; Detering, Brent A.

2004-10-19

Methods and systems are disclosed for treating vapors from fuels such as gasoline or diesel fuel in an internal combustion engine, to form hydrogen gas or synthesis gas, which can then be burned in the engine to produce more power. Fuel vapor, or a mixture of fuel vapor and exhaust gas and/or air, is contacted with a plasma, to promote reforming reactions between the fuel vapor and exhaust gas to produce carbon monoxide and hydrogen gas, partial oxidation reactions between the fuel vapor and air to produce carbon monoxide and hydrogen gas, or direct hydrogen and carbon particle production from the fuel vapor. The plasma can be a thermal plasma or a non-thermal plasma. The plasma can be produced in a plasma generating device which can be preheated by contact with at least a portion of the hot exhaust gas stream, thereby decreasing the power requirements of the plasma generating device.

Posterior corneal topographic changes after partial flap during laser in situ keratomileusis

PubMed Central

Sharma, N; Rani, A; Balasubramanya, R; Vajpayee, R B; Pandey, R M

2003-01-01

Aim: To study the posterior corneal topographic changes in eyes with partial flaps during laser assisted in situ keratomileusis (LASIK). Methods: Case records of 16 patients, who had partial flap in one eye during LASIK (group 1) and uncomplicated surgery in the other eye (group 2), were studied. Following occurrence of partial flap intraoperatively, laser ablation was abandoned in all the eyes. A 160/180 μm flap was attempted during the initial procedure using the Hansatome microkeratome (Bausch & Lomb Surgicals, Munich, Germany). LASIK surgery in all cases was performed using a 180 μm plate, at the mean interval of 4.16 (SD 1.5) months following the initial procedure. None of the eyes had intraoperative complication during LASIK. Relative posterior corneal surface elevation above the best fit sphere (BFS) before the initial procedure, before, and after LASIK were compared using the Orbscan slit scanning corneal topography/pachymetry system. Results: Posterior corneal elevation was comparable in the two groups, both preoperatively (group 1; 16.4 (4.8) μm, group 2; 16.1 (4.8) μm) and after final surgery (group 1; 57.2 (15.6) μm, group 2; 54.3 (13.1) μm). In group 1 after occurrence of partial flap, the posterior corneal elevation was 16.9 (4.4) μm, and this increase was not significant statistically (p=0.4). On multiple linear regression analysis, residual bed thickness (p<0.001) was independently the significant determinant of final posterior corneal elevation in both groups. Conclusion: The inadvertent occurrence of partial flap during LASIK procedure does not contribute to the increase in posterior corneal elevation. PMID:12543743

Advancing the Theory of Nuclear Reactions with Rare Isotopes: From the Laboratory to the Cosmos

DOE Office of Scientific and Technical Information (OSTI.GOV)

Elster, Charlotte

2015-06-01

The mission of the TORUS Topical Collaboration is to develop new methods that will advance nuclear reaction theory for unstable isotopes by using three-body techniques to improve direct-reaction calculations, and, by using a new partial-fusion theory, to integrate descriptions of direct and compound-nucleus reactions. Ohio University concentrates its efforts on the first part of the mission. Since direct measurements are often not feasible, indirect methods, e.g. (d,p) reactions, should be used. Those (d,p) reactions may be viewed as three-body reactions and described with Faddeev techniques. Faddeev equations in momentum space have a long tradition of utilizing separable interactions in ordermore » to arrive at sets of coupled integral equations in one variable. While there exist several separable representations for the nucleon-nucleon interaction, the optical potential between a neutron (proton) and a nucleus is not readily available in separable form. For this reason we first embarked in introducing a separable representation for complex phenomenological optical potentials of Woods-Saxon type.« less

Polar Addition to C=C Group: Why Is Anti-Markovnikov Hydroboration-Oxidation of Alkenes Not "Anti-"?

ERIC Educational Resources Information Center

Ilich, Predrag-Peter; Rickertsen, Lucas S.; Becker, Erienne

2006-01-01

For 137 years Markovnikov's rule has been extensively used in organic chemical education and research to describe the regioselectivity in electrophilic addition reactions to alkenes and alkynes. When the structures of the final reaction products are used as reference, the rule requests that certain polar addition reactions be termed…

A tool for selective inline quantification of co-eluting proteins in chromatography using spectral analysis and partial least squares regression.

PubMed

Brestrich, Nina; Briskot, Till; Osberghaus, Anna; Hubbuch, Jürgen

2014-07-01

Selective quantification of co-eluting proteins in chromatography is usually performed by offline analytics. This is time-consuming and can lead to late detection of irregularities in chromatography processes. To overcome this analytical bottleneck, a methodology for selective protein quantification in multicomponent mixtures by means of spectral data and partial least squares regression was presented in two previous studies. In this paper, a powerful integration of software and chromatography hardware will be introduced that enables the applicability of this methodology for a selective inline quantification of co-eluting proteins in chromatography. A specific setup consisting of a conventional liquid chromatography system, a diode array detector, and a software interface to Matlab® was developed. The established tool for selective inline quantification was successfully applied for a peak deconvolution of a co-eluting ternary protein mixture consisting of lysozyme, ribonuclease A, and cytochrome c on SP Sepharose FF. Compared to common offline analytics based on collected fractions, no loss of information regarding the retention volumes and peak flanks was observed. A comparison between the mass balances of both analytical methods showed, that the inline quantification tool can be applied for a rapid determination of pool yields. Finally, the achieved inline peak deconvolution was successfully applied to make product purity-based real-time pooling decisions. This makes the established tool for selective inline quantification a valuable approach for inline monitoring and control of chromatographic purification steps and just in time reaction on process irregularities. © 2014 Wiley Periodicals, Inc.

Multivariate Approaches for Simultaneous Determination of Avanafil and Dapoxetine by UV Chemometrics and HPLC-QbD in Binary Mixtures and Pharmaceutical Product.

PubMed

2016-04-07

Multivariate UV-spectrophotometric methods and Quality by Design (QbD) HPLC are described for concurrent estimation of avanafil (AV) and dapoxetine (DP) in the binary mixture and in the dosage form. Chemometric methods have been developed, including classical least-squares, principal component regression, partial least-squares, and multiway partial least-squares. Analytical figures of merit, such as sensitivity, selectivity, analytical sensitivity, LOD, and LOQ were determined. QbD consists of three steps, starting with the screening approach to determine the critical process parameter and response variables. This is followed by understanding of factors and levels, and lastly the application of a Box-Behnken design containing four critical factors that affect the method. From an Ishikawa diagram and a risk assessment tool, four main factors were selected for optimization. Design optimization, statistical calculation, and final-condition optimization of all the reactions were Carried out. Twenty-five experiments were done, and a quadratic model was used for all response variables. Desirability plot, surface plot, design space, and three-dimensional plots were calculated. In the optimized condition, HPLC separation was achieved on Phenomenex Gemini C18 column (250 × 4.6 mm, 5 μm) using acetonitrile-buffer (ammonium acetate buffer at pH 3.7 with acetic acid) as a mobile phase at flow rate of 0.7 mL/min. Quantification was done at 239 nm, and temperature was set at 20°C. The developed methods were validated and successfully applied for simultaneous determination of AV and DP in the dosage form.

Final Technical Report of Research

DOE R&D Accomplishments Database

Taube, H.

1972-04-03

The studies conducted embrace the following subject areas: ion solvation, mechanistic studies on substitution reactions in metal complexes, oxidation of coordinated ligands, mechanistic studies on electron transfer reactions, preparation and characterization of new species in the aquo and ammino systems.

Displacement damage calculations in PHITS for copper irradiated with charged particles and neutrons

NASA Astrophysics Data System (ADS)

Iwamoto, Yosuke; Niita, Koji; Sawai, Tomotsugu; Ronningen, R. M.; Baumann, Thomas

2013-05-01

The radiation damage model in the Particle and Heavy Ion Transport code System (PHITS) uses screened Coulomb scattering to evaluate the energy of the target primary knock-on atom (PKA) created by the projectile and the “secondary particles,” which include all particles created from the sequential nuclear reactions. We investigated the effect of nuclear reactions on displacement per atom (DPA) values for the following cases using a copper target: (1) 14 and 200 MeV proton incidences, (2) 14 and 200 MeV/nucleon 48Ca incidences, and (3) 14 and 200 MeV and reactor neutrons incidences. For the proton incidences, the ratio of partial DPA created by protons to total decreased with incident proton energy and that by the secondary particles increased with proton energy. For 48Ca beams, DPA created by 48Ca is dominant over the 48Ca range. For the 14 and 200 MeV neutron incidences, the ratio of partial DPA created by the secondary particles increases with incident neutron energy. For the reactor neutrons, copper created by neutron-copper nuclear elastic scattering contributes to the total DPA. These results indicate that inclusion of nuclear reactions and Coulomb scattering are necessary for DPA estimation over a wide energy range from eV to GeV.

Coriolis-coupled wave packet dynamics of H + HLi reaction.

PubMed

Padmanaban, R; Mahapatra, S

2006-05-11

We investigated the effect of Coriolis coupling (CC) on the initial state-selected dynamics of H+HLi reaction by a time-dependent wave packet (WP) approach. Exact quantum scattering calculations were obtained by a WP propagation method based on the Chebyshev polynomial scheme and ab initio potential energy surface of the reacting system. Partial wave contributions up to the total angular momentum J=30 were found to be necessary for the scattering of HLi in its vibrational and rotational ground state up to a collision energy approximately 0.75 eV. For each J value, the projection quantum number K was varied from 0 to min (J, K(max)), with K(max)=8 until J=20 and K(max)=4 for further higher J values. This is because further higher values of K do not have much effect on the dynamics and also because one wishes to maintain the large computational overhead for each calculation within the affordable limit. The initial state-selected integral reaction cross sections and thermal rate constants were calculated by summing up the contributions from all partial waves. These were compared with our previous results on the title system, obtained within the centrifugal sudden and J-shifting approximations, to demonstrate the impact of CC on the dynamics of this system.

Carbon Monoxide-Reacting Pigment from Desulfotomaculum nigrificans and Its Possible Relevance to Sulfite Reduction

PubMed Central

Trudinger, P. A.

1970-01-01

The separation of an autoxidizable brown pigment, P582, from Desulfotomaculum nigrificans is described. It reacted with Na2S2O4 and was characterized by absorption maxima in the oxidized state at 392, 582, and 700 nm. In the presence of Na2S2O4, P582 formed complexes with CO and, under alkaline conditions, pyridine. There was no reaction with cyanide. The molecular weight of P582 was approximately 145,000, and the purest preparations contained Fe, Zn, and acid-labile sulfide but not Cu, Mo, or Mn. Preparations of P582 catalyzed the reduced methyl viologen (MVH)-linked reduction of sulfite, hydroxylamine, and nitrite but not of sulfate, thiosulfate, or nitrate. Reduced pyridine nucleotides did not substitute for MVH. A major product of the MVH-sulfite reaction was sulfide. CO partially inhibited the enzymatic activities. Sulfite, hydroxylamine, and nitrite and CO caused changes in the spectrum of Na2S2O4-reduced P582. Fe2+-chelating reagents reacted with part of the Fe of P582 and caused partial losses of labile sulfide and enzymatic activity. The spectral and CO-reacting properties of P582 were, however, unaffected by chelating agents. The reaction between P582 and chelating agents was stimulated by reducing agents. PMID:5473884

Insertion of Isocyanides into N-Si Bonds: Multicomponent Reactions with Azines Leading to Potent Antiparasitic Compounds.

PubMed

Kishore, Kranti G; Ghashghaei, Ouldouz; Estarellas, Carolina; Mestre, M Mar; Monturiol, Cristina; Kielland, Nicola; Kelly, John M; Francisco, Amanda Fortes; Jayawardhana, Shiromani; Muñoz-Torrero, Diego; Pérez, Belén; Luque, F Javier; Gámez-Montaño, Rocío; Lavilla, Rodolfo

2016-07-25

Trimethylsilyl chloride is an efficient activating agent for azines in isocyanide-based reactions, which then proceed through a key insertion of the isocyanide into a N-Si bond. The reaction is initiated by N activation of the azine, followed by nucleophilic attack of an isocyanide in a Reissert-type process. Finally, a second equivalent of the same or a different isocyanide inserts into the N-Si bond leading to the final adduct. The use of distinct nucleophiles leads to a variety of α-substituted dihydroazines after a selective cascade process. Based on computational studies, a mechanistic hypothesis for the course of these reactions was proposed. The resulting products exhibit significant activity against Trypanosoma brucei and T. cruzi, featuring favorable drug-like properties and safety profiles. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Plasma enhanced chemical vapor deposition (PECVD) method of forming vanadium oxide films and vanadium oxide thin-films prepared thereby

DOEpatents

Zhang, Ji-Guang; Tracy, C. Edwin; Benson, David K.; Turner, John A.; Liu, Ping

2000-01-01

A method is disclosed of forming a vanadium oxide film on a substrate utilizing plasma enhanced chemical vapor deposition. The method includes positioning a substrate within a plasma reaction chamber and then forming a precursor gas comprised of a vanadium-containing chloride gas in an inert carrier gas. This precursor gas is then mixed with selected amounts of hydrogen and oxygen and directed into the reaction chamber. The amounts of precursor gas, oxygen and hydrogen are selected to optimize the final properties of the vanadium oxide film An rf plasma is generated within the reaction chamber to chemically react the precursor gas with the hydrogen and the oxygen to cause deposition of a vanadium oxide film on the substrate while the chamber deposition pressure is maintained at about one torr or less. Finally, the byproduct gases are removed from the plasma reaction chamber.