Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

Science.gov (United States)

Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

1994-01-01

Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

Physics with energetic radioactive ion beams

International Nuclear Information System (INIS)

Henning, W.F.

1996-01-01

Beams of short-lived, unstable nuclei have opened new dimensions in studies of nuclear structure and reactions. Such beams also provide key information on reactions that take place in our sun and other stars. Status and prospects of the physics with energetic radioactive beams are summarized

Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

Science.gov (United States)

Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

1994-01-01

Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

Insights into the mechanisms on chemical reactions: reaction paths for chemical reactions

International Nuclear Information System (INIS)

Dunning, T.H. Jr.; Rosen, E.; Eades, R.A.

1987-01-01

We report reaction paths for two prototypical chemical reactions: Li + HF, an electron transfer reaction, and OH + H 2 , an abstraction reaction. In the first reaction we consider the connection between the energetic terms in the reaction path Hamiltonian and the electronic changes which occur upon reaction. In the second reaction we consider the treatment of vibrational effects in chemical reactions in the reaction path formalism. 30 refs., 9 figs

Energetic Metastable Oxygen and Nitrogen Atoms in the Terrestrial Atmosphere

Science.gov (United States)

Kharchenko, Vasili; Dalgarno, A.

2005-01-01

This report summarizes our research performed under NASA Grant NAG5-11857. The three-year grant have been supported by the Geospace Sciences SR&T program. We have investigated the energetic metastable oxygen and nitrogen atoms in the terrestrial stratosphere, mesosphere and thermosphere. Hot atoms in the atmosphere are produced by solar radiation, the solar wind and various ionic reactions. Nascent hot atoms arise in ground and excited electronic states, and their translational energies are larger by two - three orders of magnitude than the thermal energies of the ambient gas. The relaxation kinetics of hot atoms determines the rate of atmospheric heating, the intensities of aeronomic reactions, and the rate of atom escape from the planet. Modeling of the non-Maxwellian energy distributions of metastable oxygen and nitrogen atoms have been focused on the determination of their impact on the energetics and chemistry of the terrestrial atmosphere between 25 and 250 km . At this altitudes, we have calculated the energy distribution functions of metastable O and N atoms and computed non-equilibrium rates of important aeronomic reactions, such as destruction of the water molecules by O(1D) atoms and production of highly excited nitric oxide molecules. In the upper atmosphere, the metastable O(lD) and N(2D) play important role in formation of the upward atomic fluxes. We have computed the upward fluxes of the metastable and ground state oxygen atoms in the upper atmosphere above 250 km. The accurate distributions of the metastable atoms have been evaluated for the day and night-time conditions.

Accurate numerical simulation of reaction-diffusion processes for heavy oil recovery

Energy Technology Data Exchange (ETDEWEB)

Govind, P.A.; Srinivasan, S. [Society of Petroleum Engineers, Richardson, TX (United States)]|[Texas Univ., Austin, TX (United States)

2008-10-15

This study evaluated a reaction-diffusion simulation tool designed to analyze the displacement of carbon dioxide (CO{sub 2}) in a simultaneous injection of carbon dioxide and elemental sodium in a heavy oil reservoir. Sodium was used due to the exothermic reaction of sodium with in situ that occurs when heat is used to reduce oil viscosity. The process also results in the formation of sodium hydroxide that reduces interfacial tension at the bitumen interface. A commercial simulation tool was used to model the sodium transport mechanism to the reaction interface through diffusion as well as the reaction zone's subsequent displacement. The aim of the study was to verify if the in situ reaction was able to generate sufficient heat to reduce oil viscosity and improve the displacement of the heavy oil. The study also assessed the accuracy of the reaction front simulation tool, in which an alternate method was used to model the propagation front as a moving heat source. The sensitivity of the simulation results were then evaluated in relation to the diffusion coefficient in order to understand the scaling characteristics of the reaction-diffusion zone. A pore-scale simulation was then up-scaled to grid blocks. Results of the study showed that when sodium suspended in liquid CO{sub 2} is injected into reservoirs, it diffuses through the carrier phase and interacts with water. A random walk diffusion algorithm with reactive dissipation was implemented to more accurately characterize reaction and diffusion processes. It was concluded that the algorithm modelled physical dispersion while neglecting the effect of numerical dispersion. 10 refs., 3 tabs., 24 figs.

Energetics of bacterial photosynthesis.

Science.gov (United States)

Lebard, David N; Matyushov, Dmitry V

2009-09-10

We report the results of extensive numerical simulations and theoretical calculations of electronic transitions in the reaction center of Rhodobacter sphaeroides photosynthetic bacterium. The energetics and kinetics of five electronic transitions related to the kinetic scheme of primary charge separation have been analyzed and compared to experimental observations. Nonergodic formulation of the reaction kinetics is required for the calculation of the rates due to a severe breakdown of the system ergodicity on the time scale of primary charge separation, with the consequent inapplicability of the standard canonical prescription to calculate the activation barrier. Common to all reactions studied is a significant excess of the charge-transfer reorganization energy from the width of the energy gap fluctuations over that from the Stokes shift of the transition. This property of the hydrated proteins, breaking the linear response of the thermal bath, allows the reaction center to significantly reduce the reaction free energy of near-activationless electron hops and thus raise the overall energetic efficiency of the biological charge-transfer chain. The increase of the rate of primary charge separation with cooling is explained in terms of the temperature variation of induction solvation, which dominates the average donor-acceptor energy gap for all electronic transitions in the reaction center. It is also suggested that the experimentally observed break in the Arrhenius slope of the primary recombination rate, occurring near the temperature of the dynamical transition in proteins, can be traced back to a significant drop of the solvent reorganization energy close to that temperature.

Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.

Science.gov (United States)

Gruden, Maja; Andjeklović, Ljubica; Jissy, Akkarapattiakal Kuriappan; Stepanović, Stepan; Zlatar, Matija; Cui, Qiang; Elstner, Marcus

2017-09-30

Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Nuclear energy I, Non-energetic applications; Energia Nuclear I, Aplicaciones no energeticas

Energy Technology Data Exchange (ETDEWEB)

Lartigue G, J; Navarrete T, M; Cabrera M, L; Arandia, P A; Arriola S, H [Facultad de Quimica, 04510 Mexico D.F. (Mexico)

1986-07-01

The nuclear energy is defined as the energy produced or absorbed in the nuclear reactions, therefore, these are divided in endothermic and exothermic. The exothermic nuclear reactions present more interest from the point of view of its applications and they can show in four main forms: radioactivity (from 0 to 4 MeV/reaction; light nucleus fusion ( {approx} 20 MeV/reaction), heavy nucleus fusion ({approx} 200 MeV/reaction) and nucleons annihilation ( {approx} 2000 MeV/reaction). Nowadays only the fission has reached the stage of profitable energetic application, finding the other three forms in research and development. The non-energetic applications of the nuclear energy are characterized by they do not require of prior conversion to another form of energy and they are made through the use of radioisotopes as well as through the use of endothermic reaction caused in particle accelerators. In this work are presented some of the non-energetic applications with its theoretical and experimental basis as well as its benefits of each one. (Author)

Two reactions method for accurate analysis by irradiation with charged particles

International Nuclear Information System (INIS)

Ishii, K.; Sastri, C.S.; Valladon, M.; Borderie, B.; Debrun, J.L.

1978-01-01

In the average stopping power method the formula error itself was negligible but systematic errors could be introduced by the stopping power data used in this formula. A method directly derived from the average stopping power method, but based on the use of two nuclear reactions, is described here. This method has a negligible formula error and does not require the use of any stopping power or range data: accurate and 'self-consistent' analysis by irradiation with charged particles is then possible. (Auth.)

Probing the Dynamics of Ultra-Fast Condensed State Reactions in Energetic Materials

Science.gov (United States)

Piekiel, Nicholas William

2012-01-01

Energetic materials (EMs) are substances with a high amount of stored energy and the ability to release that energy at a rapid rate. Nanothermites and green organic energetics are two classes of EMs which have gained significant interest as they each have desirable properties over traditional explosives. These systems also possess downfalls, which…

Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations

Science.gov (United States)

Fischer, Michael; Angel, Ross J.

2017-05-01

Density-functional theory (DFT) calculations incorporating a pairwise dispersion correction were employed to optimize the structures of various neutral-framework compounds with zeolite topologies. The calculations used the PBE functional for solids (PBEsol) in combination with two different dispersion correction schemes, the D2 correction devised by Grimme and the TS correction of Tkatchenko and Scheffler. In the first part of the study, a benchmarking of the DFT-optimized structures against experimental crystal structure data was carried out, considering a total of 14 structures (8 all-silica zeolites, 4 aluminophosphate zeotypes, and 2 dense phases). Both PBEsol-D2 and PBEsol-TS showed an excellent performance, improving significantly over the best-performing approach identified in a previous study (PBE-TS). The temperature dependence of lattice parameters and bond lengths was assessed for those zeotypes where the available experimental data permitted such an analysis. In most instances, the agreement between DFT and experiment improved when the experimental data were corrected for the effects of thermal motion and when low-temperature structure data rather than room-temperature structure data were used as a reference. In the second part, a benchmarking against experimental enthalpies of transition (with respect to α-quartz) was carried out for 16 all-silica zeolites. Excellent agreement was obtained with the PBEsol-D2 functional, with the overall error being in the same range as the experimental uncertainty. Altogether, PBEsol-D2 can be recommended as a computationally efficient DFT approach that simultaneously delivers accurate structures and energetics of neutral-framework zeotypes.

Dissertation: Precompound Emission of Energetic Light Fragments in Spallation Reactions

Energy Technology Data Exchange (ETDEWEB)

Kerby, Leslie Marie [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2015-08-04

Emission of light fragments (LF) from nuclear reactions is an open question. Different reaction mechanisms contribute to their production; the relative roles of each, and how they change with incident energy, mass number of the target, and the type and emission energy of the fragments is not completely understood. None of the available models are able to accurately predict emission of LF from arbitrary reactions. However, the ability to describe production of LF (especially at energies ≳ 30 MeV) from many reactions is important for different applications, such as cosmic-ray-induced Single Event Upsets (SEUs), radiation protection, and cancer therapy with proton and heavy-ion beams, to name just a few. The Cascade-Exciton Model (CEM) version 03.03 and the Los Alamos version of the Quark-Gluon String Model (LAQGSM) version 03.03 event generators in Monte Carlo N-Particle Transport Code version 6 (MCNP6) describe quite well the spectra of fragments with sizes up to ⁴He across a broad range of target masses and incident energies (up to ~ 5 GeV for CEM and up to ~ 1 TeV/A for LAQGSM). However, they do not predict the high energy tails of LF spectra heavier than ⁴He well. Most LF with energies above several tens of MeV are emitted during the precompound stage of a reaction. The current versions of the CEM and LAQGSM event generators do not account for precompound emission of LF larger than ⁴He. The aim of our work is to extend the precompound model in them to include such processes, leading to an increase of predictive power of LF-production in MCNP6. This entails upgrading the Modified Exciton Model currently used at the preequilibrium stage in CEM and LAQGSM. It also includes expansion and examination of the coalescence and Fermi break-up models used in the precompound stages of spallation reactions within CEM and LAQGSM. Extending our models to include emission of fragments heavier than ⁴He at the precompound stage has indeed provided results that have much

Theoretical studies of the reactions of HCN with atomic hydrogen

International Nuclear Information System (INIS)

Bair, R.A.; Dunning, T.H. Jr.

1985-01-01

A comprehensive theoretical study has been made of the energetics of the important pathways involved in the reaction of hydrogen atoms with hydrogen cyanide. For each reaction ab initio GVB-CI calculations were carried out to determine the structures and vibrational frequencies of the reactants, transition states, and products; then POL-CI calculations were carried out to more accurately estimate the electronic contribution to the energetics of the reactions. The hydrogen abstraction reaction is calculated to be endoergic by 24 kcal/mol [expt. ΔH (0 K) = 16--19 kcal/mol] with a barrier of 31 kcal/mol in the forward direction and 6 kcal/mol in the reverse direction. For the hydrogen addition reactions, addition to the carbon atom is calculated to be exoergic by 19 kcal/mol with a barrier of 11 kcal/mol, while addition to the nitrogen center is essentially thermoneutral with a barrier of 17 kcal/mol. Calculations were also carried out on the isomerization reactions of the addition products. The cis→trans isomerization of HCNH has a barrier of only 10 kcal/mol with the trans isomer being more stable by 5 kcal/mol. The (1,2)-hydrogen migration reaction, converting H 2 CN to trans-HCNH, is endoergic by only 14 kcal/mol, but the calculated barrier for the transfer is 52 kcal/mol. The energy of the migration pathway thus lies above that of the dissociation--recombination pathway

Ferrocyanide Safety Program: Analysis of postulated energetic reactions and resultant aerosol generation in Hanford Site Waste Tanks

International Nuclear Information System (INIS)

Postma, A.K.; Dickinson, D.R.

1995-09-01

This report reviews work done to estimate the possible consequences of postulated energetic reactions in ferrocyanide waste stored in underground tanks at the Hanford Site. The issue of explosive reactions was raised in the 1987 Environmental Impact Statement (EIS), where a detonation-like explosion was postulated for the purpose of defining an upper bound on dose consequences for various disposal options. A review of the explosion scenario by the General Accounting Office (GAO) indicated that the aerosol generation and consequent radioactive doses projected for the explosion postulated in the EIS were understated by one to two orders of magnitude. The US DOE has sponsored an extensive study of the hazard posed by uncontrolled exothermic reactions in ferrocyanide waste, and results obtained during the past three years have allowed this hazard to be more realistically assessed. The objective of this report is to summarize the improved knowledge base that now indicates that explosive or vigorous chemical reactions are not credible in the ferrocyanide waste stored in underground tanks. This improved understanding supports the decision not to proceed with further analyses or predictions of the consequences of such an event or with aerosol tests in support of such predictions. 53 refs., 2 tabs

Automated selected reaction monitoring software for accurate label-free protein quantification.

Science.gov (United States)

Teleman, Johan; Karlsson, Christofer; Waldemarson, Sofia; Hansson, Karin; James, Peter; Malmström, Johan; Levander, Fredrik

2012-07-06

Selected reaction monitoring (SRM) is a mass spectrometry method with documented ability to quantify proteins accurately and reproducibly using labeled reference peptides. However, the use of labeled reference peptides becomes impractical if large numbers of peptides are targeted and when high flexibility is desired when selecting peptides. We have developed a label-free quantitative SRM workflow that relies on a new automated algorithm, Anubis, for accurate peak detection. Anubis efficiently removes interfering signals from contaminating peptides to estimate the true signal of the targeted peptides. We evaluated the algorithm on a published multisite data set and achieved results in line with manual data analysis. In complex peptide mixtures from whole proteome digests of Streptococcus pyogenes we achieved a technical variability across the entire proteome abundance range of 6.5-19.2%, which was considerably below the total variation across biological samples. Our results show that the label-free SRM workflow with automated data analysis is feasible for large-scale biological studies, opening up new possibilities for quantitative proteomics and systems biology.

The location of energetic compartments affects energetic communication in cardiomyocytes

Directory of Open Access Journals (Sweden)

Rikke eBirkedal

2014-09-01

Full Text Available The heart relies on accurate regulation of mitochondrial energy supply to match energy demand. The main regulators are Ca2+ and feedback of ADP and Pi. Regulation via feedback has intrigued for decades. First, the heart exhibits a remarkable metabolic stability. Second, diffusion of ADP and other molecules is restricted specifically in heart and red muscle, where a fast feedback is needed the most. To explain the regulation by feedback, compartmentalization must be taken into account. Experiments and theoretical approaches suggest that cardiomyocyte energetic compartmentalization is elaborate with barriers obstructing diffusion in the cytosol and at the level of the mitochondrial outer membrane (MOM. A recent study suggests the barriers are organized in a lattice with dimensions in agreement with those of intracellular structures. Here, we discuss the possible location of these barriers. The more plausible scenario includes a barrier at the level of MOM. Much research has focused on how the permeability of MOM itself is regulated, and the importance of the creatine kinase system to facilitate energetic communication. We hypothesize that at least part of the diffusion restriction at the MOM level is not by MOM itself, but due to the close physical association between the sarcoplasmic reticulum (SR and mitochondria. This will explain why animals with a disabled creatine kinase system exhibit rather mild phenotype modifications. Mitochondria are hubs of energetics, but also ROS production and signaling. The close association between SR and mitochondria may form a diffusion barrier to ADP added outside a permeabilised cardiomyocyte. But in vivo, it is the structural basis for the mitochondrial-SR coupling that is crucial for the regulation of mitochondrial Ca2+-transients to regulate energetics, and for avoiding Ca2+-overload and irreversible opening of the mitochondrial permeability transition pore.

Study on Energetic Ions Behavior in Plasma Facing Materials at Lower Temperature

International Nuclear Information System (INIS)

Morimoto, Y.; Sugiyama, T.; Akahori, S.; Kodama, H.; Tega, E.; Sasaki, M.; Oyaidu, M.; Kimura, H.; Okuno, K.

2003-01-01

An apparatus equipped with X-ray Photoelectron Spectroscopy (XPS) and Thermal Desorption Spectroscopy (TDS) was constructed to study interactions of energetic hydrogen isotopes with plasma facing materials. It is a remarkable feature of the apparatus that energetic ion implantation is carried out at around 150K to study reactions of energetic ions with matrix by suppressing the reactions of thermalized ions. Using this apparatus, TDS experiments for pyrolytic graphite implanted with energetic D 2 ions at 173 and 373K were carried out. The experimental results suggest that the deuterium implanted was released through a four-step release processes, involving three D 2 and one CD x (x = 2, 3 and 4) desorption processes. Two deuterium and CD x desorption processes were observed in the temperature range from 700 to 1200 K. In addition, a new deuterium desorption process was observed for the deuterium-implanted sample at 173 K. This has never been observed for deuterium-implanted graphite implanted at temperatures higher than room temperature

Accurate prediction of severe allergic reactions by a small set of environmental parameters (NDVI, temperature).

Science.gov (United States)

Notas, George; Bariotakis, Michail; Kalogrias, Vaios; Andrianaki, Maria; Azariadis, Kalliopi; Kampouri, Errika; Theodoropoulou, Katerina; Lavrentaki, Katerina; Kastrinakis, Stelios; Kampa, Marilena; Agouridakis, Panagiotis; Pirintsos, Stergios; Castanas, Elias

2015-01-01

Severe allergic reactions of unknown etiology,necessitating a hospital visit, have an important impact in the life of affected individuals and impose a major economic burden to societies. The prediction of clinically severe allergic reactions would be of great importance, but current attempts have been limited by the lack of a well-founded applicable methodology and the wide spatiotemporal distribution of allergic reactions. The valid prediction of severe allergies (and especially those needing hospital treatment) in a region, could alert health authorities and implicated individuals to take appropriate preemptive measures. In the present report we have collecterd visits for serious allergic reactions of unknown etiology from two major hospitals in the island of Crete, for two distinct time periods (validation and test sets). We have used the Normalized Difference Vegetation Index (NDVI), a satellite-based, freely available measurement, which is an indicator of live green vegetation at a given geographic area, and a set of meteorological data to develop a model capable of describing and predicting severe allergic reaction frequency. Our analysis has retained NDVI and temperature as accurate identifiers and predictors of increased hospital severe allergic reactions visits. Our approach may contribute towards the development of satellite-based modules, for the prediction of severe allergic reactions in specific, well-defined geographical areas. It could also probably be used for the prediction of other environment related diseases and conditions.

Very High Performance High Nitrogen Energetic Ingredients and Energetic Polymers for Structural Components

Science.gov (United States)

2011-12-31

13. SUPPLEMENTARY NOTES SoUoWtoo^ 14. ABSTRACT This project investigated new energetic materials for use with a triazole cured binder system ...The reaction was repeated using two equivalents of KH. An even more insoluble product was obtained. Figure 8 and 9 show the C-13 and N-15 CP/MAS...Sonnenberg, M. Hada, M. Ehara, K. Toyota , R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda , O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr

Efficient Construction of Energetic Materials via Nonmetallic Catalytic Carbon-Carbon Cleavage/Oxime-Release-Coupling Reactions.

Science.gov (United States)

Zhao, Gang; He, Chunlin; Yin, Ping; Imler, Gregory H; Parrish, Damon A; Shreeve, Jean'ne M

2018-03-14

The exploitation of C-C activation to facilitate chemical reactions is well-known in organic chemistry. Traditional strategies in homogeneous media rely upon catalyst-activated or metal-mediated C-C bonds leading to the design of new processes for applications in organic chemistry. However, activation of a C-C bond, compared with C-H bond activation, is a more challenging process and an underdeveloped area because thermodynamics does not favor insertion into a C-C bond in solution. Carbon-carbon bond cleavage through loss of an oxime moiety has not been reported. In this paper, a new observation of self-coupling via C-C bond cleavage with concomitant loss of oxime in the absence of metals (either metal-complex mediation or catalysis) results in dihydroxylammonium 5,5-bistetrazole-1,10-diolate (TKX-50) as well as N, N'-([3,3'-bi(1,2,4-oxadiazole)]-5,5'-diyl)dinitramine, a potential candidate for a new generation of energetic materials.

Magneto-Hydrodynamic Activity and Energetic Particles - Application to Beta Alfven Eigenmodes

International Nuclear Information System (INIS)

Nguyen, Ch.

2009-12-01

The goal of magnetic fusion research is to extract the power released by fusion reactions and carried by the product of these reactions, liberated at energies of the order of a few MeV. The feasibility of fusion energy production relies on our ability to confine these energetic particles, while keeping the thermonuclear plasma in safe operating conditions. For that purpose, it is necessary to understand and find ways to control the interaction between energetic particles and the thermonuclear plasma. Reaching these two goals is the general motivation for this work. More specifically, our focus is on one type of instability, the Beta Alfven Eigenmode (BAE), which can be driven by energetic particles and impact on the confinement of both energetic and thermal particles. In this work, we study the characteristics of BAEs analytically and derive its dispersion relation and structure. Next, we analyze the linear stability of the mode in the presence of energetic particles. First, a purely linear description is used, which makes possible to get an analytical linear criterion for BAE destabilization in the presence of energetic particles. This criterion is compared with experiments conducted in the Tore-Supra tokamak. Secondly, because the linear analysis reveals some features of the BAE stability which are subject to a strong nonlinear modification, the question is raised of the possibility of a sub-critical activity of the mode. We propose a simple scenario which makes possible the existence of meta-stable modes, verified analytically and numerically. Such a scenario is found to be relevant to the physics and scales characterizing BAEs. (author)

Accurate monoenergetic electron parameters of laser wakefield in a bubble model

Science.gov (United States)

Raheli, A.; Rahmatallahpur, S. H.

2012-11-01

A reliable analytical expression for the potential of plasma waves with phase velocities near the speed of light is derived. The presented spheroid cavity model is more consistent than the previous spherical and ellipsoidal model and it explains the mono-energetic electron trajectory more accurately, especially at the relativistic region. As a result, the quasi-mono-energetic electrons output beam interacting with the laser plasma can be more appropriately described with this model.

High frequency fishbone driven by passing energetic ions in tokamak plasmas

Science.gov (United States)

Wang, Feng; Yu, L. M.; Fu, G. Y.; Shen, Wei

2017-05-01

High frequency fishbone instability driven by passing energetic ions was first reported in the Princeton beta experiment with tangential neutral-beam-injection (Heidbrink et al 1986 Phys. Rev. Lett. 57 835-8). It could play an important role for ITER-like burning plasmas, where α particles are mostly passing particles. In this work, a generalized energetic ion distribution function and finite drift orbit width effect are considered to improve the theoretical model for passing particle driving fishbone instability. For purely passing energetic ions with zero drift orbit width, the kinetic energy δ {{W}k} is derived analytically. The derived analytic expression is more accurate as compared to the result of previous work (Wang 2001 Phys. Rev. Lett. 86 5286-8). For a generalized energetic ion distribution function, the fishbone dispersion relation is derived and is solved numerically. Numerical results show that broad and off-axis beam density profiles can significantly increase the beam ion beta threshold {βc} for instability and decrease mode frequency.

Structure and energetics correlations in some chlorohydroxypyridines

International Nuclear Information System (INIS)

Miranda, Margarida S.; Matos, Maria Agostinha R.; Morais, Victor M.F.

2013-01-01

Highlights: • Study of the structure and energetics of some chlorohydroxypyridines. • Enthalpies of formation and sublimation were determined by calorimetric techniques. • Structure and energy correlations were established. • Quantum chemical calculations allowed estimation of enthalpies of formation. -- Abstract: We have performed a study of the structure and energetics of some chlorohydroxypyridines based on experimental calorimetry techniques and high level ab initio computational calculations. The standard (p° = 0.1 MPa) molar enthalpies of formation of 2-chloro-3-hydroxypyridine (2-Cl-3-OHPy), 2-chloro-6-hydroxypyridine (2-Cl-6-OHPy) and 3-chloro-5-hydroxypyridine (3-Cl-5-OHPy) in the crystalline phase, at T = 298.15 K, were derived from the respective standard massic energies of combustion measured by rotating-bomb combustion calorimetry, in oxygen, at T = 298.15 K. The standard molar enthalpies of sublimation, at T = 298.15 K, were measured by Calvet microcalorimetry. From these experimentally determined enthalpic parameters we have derived the standard molar enthalpies of formation of the three compounds in the gaseous phase, at T = 298.15 K: 2-Cl–3-OHPy, −(76.8 ± 2.0) kJ · mol −1 ; 2-Cl-6-OHPy, −(105.0 ± 1.7) kJ · mol −1 , 3-Cl-5-OHPy −(61.2 ± 2.4) kJ · mol −1 . These values were compared with estimates obtained from very accurate computational calculations using the G3(MP2)//B3LYP composite method and appropriately chosen reactions. These calculations have also been extended to the remaining chlorohydroxypyridine isomers that were not studied experimentally. Based on B3LYP/6-31G ∗ optimized geometries and calculated G3(MP2)//B3LYP absolute enthalpies some structure–energy correlations were discussed

Application of Enzyme Coupling Reactions to Shift Thermodynamically Limited Biocatalytic Reactions

DEFF Research Database (Denmark)

Abu, Rohana; Woodley, John M.

2015-01-01

, it can be challenging to combine several engineered enzymes in vitro for the conversion of non-natural substrates. In this mini-review we focus on enzyme coupling reactions as a tool to alleviate thermodynamic constraints in synthetically useful biocatalytic reactions. The implications of thermodynamic...... shift the equilibrium of otherwise thermodynamically unfavourable reactions to give a higher conversion of the target product. By coupling an energetically unfavourable reaction with a more favourable one, the multi-enzyme cascade mimics the approach taken in nature in metabolic pathways. Nevertheless...

Experimental flame speed in multi-layered nano-energetic materials

Energy Technology Data Exchange (ETDEWEB)

Manesh, Navid Amini; Basu, Saptarshi; Kumar, Ranganathan [Department of Mechanical, Material and Aerospace Engineering, University of Central Florida, Orlando, FL (United States)

2010-03-15

This paper deals with the reaction of dense Metastable Intermolecular Composite (MIC) materials, which have a higher density than conventional energetic materials. The reaction of a multilayer thin film of aluminum and copper oxide has been studied by varying the substrate material and thicknesses. The in-plane speed of propagation of the reaction was experimentally determined using a time of- flight technique. The experiment shows that the reaction is completely quenched for a silicon substrate having an intervening silica layer of less than 200 nm. The speed of reaction seems to be constant at 40 m/s for silica layers with a thickness greater than 1 {mu}m. Different substrate materials such as glass and photoresist were also used. (author)

Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields.

Science.gov (United States)

Steffen, Julien; Hartke, Bernd

2017-10-28

Building on the recently published quantum-mechanically derived force field (QMDFF) and its empirical valence bond extension, EVB-QMDFF, it is now possible to generate a reliable potential energy surface for any given elementary reaction step in an essentially black box manner. This requires a limited and pre-defined set of reference data near the reaction path and generates an accurate approximation of the reference potential energy surface, on and off the reaction path. This intermediate representation can be used to generate reaction rate data, with far better accuracy and reliability than with traditional approaches based on transition state theory (TST) or variational extensions thereof (VTST), even if those include sophisticated tunneling corrections. However, the additional expense at the reference level remains very modest. We demonstrate all this for three arbitrarily chosen example reactions.

2 keV filters of quasi-mono-energetic neutrons

International Nuclear Information System (INIS)

Adib, M.; Habib, N.; El-Mesiry, M.S.; Bashter, I.I.; Saleh, A.; Fathallah, M.

2013-01-01

A simulation study for the production of 2 keV filters of quasi-mono-energetic neutrons based on the deep interference minima in the 45 Sc total cross-section was carried out. A computer code QMENF-II was adapted to calculate the optimum amounts of the 45 Sc as a main filter element and additional component ones to obtain sufficient intensity at high resolution and purity of the filtered quasi-mono-energetic neutrons. The emitted neutron spectrum from nuclear reactor and from the reaction of 2.6 MeV protons on a lithium fluoride target at the accelerator beam port, are used for simulation

Investigation of energetic particle induced geodesic acoustic mode

Science.gov (United States)

Schneller, Mirjam; Fu, Guoyong; Chavdarovski, Ilija; Wang, Weixing; Lauber, Philipp; Lu, Zhixin

2017-10-01

Energetic particles are ubiquitous in present and future tokamaks due to heating systems and fusion reactions. Anisotropy in the distribution function of the energetic particle population is able to excite oscillations from the continuous spectrum of geodesic acoustic modes (GAMs), which cannot be driven by plasma pressure gradients due to their toroidally and nearly poloidally symmetric structures. These oscillations are known as energetic particle-induced geodesic acoustic modes (EGAMs) [G.Y. Fu'08] and have been observed in recent experiments [R. Nazikian'08]. EGAMs are particularly attractive in the framework of turbulence regulation, since they lead to an oscillatory radial electric shear which can potentially saturate the turbulence. For the presented work, the nonlinear gyrokinetic, electrostatic, particle-in-cell code GTS [W.X. Wang'06] has been extended to include an energetic particle population following either bump-on-tail Maxwellian or slowing-down [Stix'76] distribution function. With this new tool, we study growth rate, frequency and mode structure of the EGAM in an ASDEX Upgrade-like scenario. A detailed understanding of EGAM excitation reveals essential for future studies of EGAM interaction with micro-turbulence. Funded by the Max Planck Princeton Research Center. Computational resources of MPCDF and NERSC are greatefully acknowledged.

Energetic Systems

Data.gov (United States)

Federal Laboratory Consortium — The Energetic Systems Division provides full-spectrum energetic engineering services (project management, design, analysis, production support, in-service support,...

The role of phosphate in a multistep enzymatic reaction: reactions of the substrate and intermediate in pieces.

Science.gov (United States)

Kholodar, Svetlana A; Allen, C Leigh; Gulick, Andrew M; Murkin, Andrew S

2015-02-25

Several mechanistically unrelated enzymes utilize the binding energy of their substrate's nonreacting phosphoryl group to accelerate catalysis. Evidence for the involvement of the phosphodianion in transition state formation has come from reactions of the substrate in pieces, in which reaction of a truncated substrate lacking its phosphorylmethyl group is activated by inorganic phosphite. What has remained unknown until now is how the phosphodianion group influences the reaction energetics at different points along the reaction coordinate. 1-Deoxy-D-xylulose-5-phosphate (DXP) reductoisomerase (DXR), which catalyzes the isomerization of DXP to 2-C-methyl-D-erythrose 4-phosphate (MEsP) and subsequent NADPH-dependent reduction, presents a unique opportunity to address this concern. Previously, we have reported the effect of covalently linked phosphate on the energetics of DXP turnover. Through the use of chemically synthesized MEsP and its phosphate-truncated analogue, 2-C-methyl-D-glyceraldehyde, the current study revealed a loss of 6.1 kcal/mol of kinetic barrier stabilization upon truncation, of which 4.4 kcal/mol was regained in the presence of phosphite dianion. The activating effect of phosphite was accompanied by apparent tightening of its interactions within the active site at the intermediate stage of the reaction, suggesting a role of the phosphodianion in disfavoring intermediate release and in modulation of the on-enzyme isomerization equilibrium. The results of kinetic isotope effect and structural studies indicate rate limitation by physical steps when the covalent linkage is severed. These striking differences in the energetics of the natural reaction and the reactions in pieces provide a deeper insight into the contribution of enzyme-phosphodianion interactions to the reaction coordinate.

Report for MaRIE Drivers Workshop on needs for energetic material's studies.

Energy Technology Data Exchange (ETDEWEB)

Specht, Paul Elliott [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2018-01-01

Energetic materials (i.e. explosives, propellants, and pyrotechnics) have complex mesoscale features that influence their dynamic response. Direct measurement of the complex mechanical, thermal, and chemical response of energetic materials is critical for improving computational models and enabling predictive capabilities. Many of the physical phenomena of interest in energetic materials cover time and length scales spanning several orders of magnitude. Examples include chemical interactions in the reaction zone, the distribution and evolution of temperature fields, mesoscale deformation in heterogeneous systems, and phase transitions. This is particularly true for spontaneous phenomena, like thermal cook-off. The ability for MaRIE to capture multiple length scales and stochastic phenomena can significantly advance our understanding of energetic materials and yield more realistic, predictive models.

Shock interactions with heterogeneous energetic materials

Science.gov (United States)

Yarrington, Cole D.; Wixom, Ryan R.; Damm, David L.

2018-03-01

The complex physical phenomenon of shock wave interaction with material heterogeneities has significant importance and nevertheless remains little understood. In many materials, the observed macroscale response to shock loading is governed by characteristics of the microstructure. Yet, the majority of computational studies aimed at predicting phenomena affected by these processes, such as the initiation and propagation of detonation waves in explosives or shock propagation in geological materials, employ continuum material and reactive burn model treatment. In an effort to highlight the grain-scale processes that underlie the observable effects in an energetic system, a grain-scale model for hexanitrostilbene (HNS) has been developed. The measured microstructures were used to produce synthetic computational representations of the pore structure, and a density functional theory molecular dynamics derived equation of state (EOS) was used for the fully dense HNS matrix. The explicit inclusion of the microstructure along with a fully dense EOS resulted in close agreement with historical shock compression experiments. More recent experiments on the dynamic reaction threshold were also reproduced by inclusion of a global kinetics model. The complete model was shown to reproduce accurately the expected response of this heterogeneous material to shock loading. Mesoscale simulations were shown to provide a clear insight into the nature of threshold behavior and are a way to understand complex physical phenomena.

New paradigm for simplified combustion modeling of energetic solids: Branched chain gas reaction

Energy Technology Data Exchange (ETDEWEB)

Brewster, M.Q.; Ward, M.J. [Univ. of Illinois, Urbana, IL (United States); Son, S.F. [Los Alamos National Lab., NM (United States)

1997-09-01

Two combustion models with simple but rational chemistry are compared: the classical high gas activation energy (E{sub g}/RT {much_gt} 1) Denison-Baum-Williams (DBW) model, and a new low gas activation energy (E{sub g}/RT {much_lt} 1) model recently proposed by Ward, Son, and Brewster (WSB). Both models make the same simplifying assumptions of constant properties, Lewis number unity, single-step, second order gas phase reaction, and single-step, zero order, high activation energy condensed phase decomposition. The only difference is in the gas reaction activation energy E{sub g} which is asymptotically large for DBW and vanishingly small for WSB. For realistic parameters the DBW model predicts a nearly constant temperature sensitivity {sigma}{sub p} and a pressure exponent n approaching 1. The WSB model predicts generally observed values of n = 0.7 to 0.9 and {sigma}{sub p}(T{sub o},P) with the generally observed variations with temperature (increasing) and pressure (decreasing). The WSB temperature profile also matches measured profiles better. Comparisons with experimental data are made using HMX as an illustrative example (for which WSB predictions for {sigma}{sub p}(T{sub o},P) are currently more accurate than even complex chemistry models). WSB has also shown good agreement with NC/NG double base propellant and HNF, suggesting that at the simplest level of combustion modeling, a vanishingly small gas activation energy is more realistic than an asymptotically large one. The authors conclude from this that the important (regression rate determining) gas reaction zone near the surface has more the character of chain branching than thermal decomposition.

Ignition and Reaction Analysis of High Loading Nano-Al/Fluoropolymer Energetic Composite Films

Science.gov (United States)

2014-01-01

A novel hybrid binder system for extrudable composite propellant,” International Journal of Energetic Materials and Chemical Propulsion, Vol. 11...Vol. 27, No. 5, 2002, pp. 262-266. 6 Wang, Y., Travas-Sejdic, J., Steiner, R., “Polymer gel electrolyte supported with microporous polyolefin

Insensitive high-energy energetic structural material of tungsten-polytetrafluoroethylene-aluminum composites

Directory of Open Access Journals (Sweden)

Liu Wang

2015-11-01

Full Text Available Energetic structural material is a kind of materials that are inert under normal conditions but could produce exothermic chemical reaction when subjected to impact. This report shows a kind of energetic structural material of tungsten (W-polytetrafluoroethylene (PTFE-aluminum (Al with density of 4.12 g/cm3, excellent ductility and dynamic compressive strength of 96 MPa. Moreover, 50W-35PTFE-15Al (wt% can exhibit a high reaction energy value of more than 2 times of TNT per unit mass and 5 times of TNT per unit volume, respectively, but with excellent insensitivity compared with traditional explosives. Under thermal conditions, the W-PTFE-Al composite can keep stable at 773 K. Under impact loading, when the strain rate up to ∼4820 s−1 coupled with the absorbed energy per unit volume of 120 J/cm3, deflagration occurs and combustion lasts for 500 μs. During impact compressive deformation, the PTFE matrix is elongated into nano-fibers, thus significantly increases the reaction activity of W-PTFE-Al composites. The nano-fiber structure is necessary for the reaction of W-PTFE-Al composites. The formation of PTFE nano-fibers must undergo severe plastic deformation, and therefore the W-PTFE-Al composites exhibit excellent insensitivity and safety. Furthermore, the reaction mechanisms of W-PTFE-Al composites in argon and in air are revealed.

A solution for measuring accurate reaction time to visual stimuli realized with a programmable microcontroller.

Science.gov (United States)

Ohyanagi, Toshio; Sengoku, Yasuhito

2010-02-01

This article presents a new solution for measuring accurate reaction time (SMART) to visual stimuli. The SMART is a USB device realized with a Cypress Programmable System-on-Chip (PSoC) mixed-signal array programmable microcontroller. A brief overview of the hardware and firmware of the PSoC is provided, together with the results of three experiments. In Experiment 1, we investigated the timing accuracy of the SMART in measuring reaction time (RT) under different conditions of operating systems (OSs; Windows XP or Vista) and monitor displays (a CRT or an LCD). The results indicated that the timing error in measuring RT by the SMART was less than 2 msec, on average, under all combinations of OS and display and that the SMART was tolerant to jitter and noise. In Experiment 2, we tested the SMART with 8 participants. The results indicated that there was no significant difference among RTs obtained with the SMART under the different conditions of OS and display. In Experiment 3, we used Microsoft (MS) PowerPoint to present visual stimuli on the display. We found no significant difference in RTs obtained using MS DirectX technology versus using the PowerPoint file with the SMART. We are certain that the SMART is a simple and practical solution for measuring RTs accurately. Although there are some restrictions in using the SMART with RT paradigms, the SMART is capable of providing both researchers and health professionals working in clinical settings with new ways of using RT paradigms in their work.

How accurately can we estimate energetic costs in a marine top predator, the king penguin?

Science.gov (United States)

Halsey, Lewis G; Fahlman, Andreas; Handrich, Yves; Schmidt, Alexander; Woakes, Anthony J; Butler, Patrick J

2007-01-01

King penguins (Aptenodytes patagonicus) are one of the greatest consumers of marine resources. However, while their influence on the marine ecosystem is likely to be significant, only an accurate knowledge of their energy demands will indicate their true food requirements. Energy consumption has been estimated for many marine species using the heart rate-rate of oxygen consumption (f(H) - V(O2)) technique, and the technique has been applied successfully to answer eco-physiological questions. However, previous studies on the energetics of king penguins, based on developing or applying this technique, have raised a number of issues about the degree of validity of the technique for this species. These include the predictive validity of the present f(H) - V(O2) equations across different seasons and individuals and during different modes of locomotion. In many cases, these issues also apply to other species for which the f(H) - V(O2) technique has been applied. In the present study, the accuracy of three prediction equations for king penguins was investigated based on validity studies and on estimates of V(O2) from published, field f(H) data. The major conclusions from the present study are: (1) in contrast to that for walking, the f(H) - V(O2) relationship for swimming king penguins is not affected by body mass; (2) prediction equation (1), log(V(O2) = -0.279 + 1.24log(f(H) + 0.0237t - 0.0157log(f(H)t, derived in a previous study, is the most suitable equation presently available for estimating V(O2) in king penguins for all locomotory and nutritional states. A number of possible problems associated with producing an f(H) - V(O2) relationship are discussed in the present study. Finally, a statistical method to include easy-to-measure morphometric characteristics, which may improve the accuracy of f(H) - V(O2) prediction equations, is explained.

Reaction path analysis of sodium-water reaction phenomena in support of chemical reaction model development

International Nuclear Information System (INIS)

Kikuchi, Shin; Ohshima, Hiroyuki; Hashimoto, Kenro

2011-01-01

Computational study of the sodium-water reaction at the gas (water) - liquid (sodium) interface has been carried out using ab initio (first-principle) method. A possible reaction channel has been identified for the stepwise OH bond dissociations of a single water molecule. The energetics including the binding energy of a water molecule to the sodium surface, the activation energies of the bond cleavages, and the reaction energies, have been evaluated, and the rate constants of the first and second OH bond-breakings have been compared. The results are used as the basis for constructing the chemical reaction model used in a multi-dimensional sodium-water reaction code, SERAPHIM, being developed by JAEA toward the safety assessment of the steam generator (SG) in a sodium-cooled fast reactor (SFR). (author)

Energetic Nitrogen Ions within the Inner Magnetosphere of Saturn

Science.gov (United States)

Sittler, E. C.; Johnson, R. E.; Richardson, J. D.; Jurac, S.; Moore, M.; Cooper, J. F.; Mauk, B. H.; Smith, H. T.; Michael, M.; Paranicus, C.; Armstrong, T. P.; Tsurutani, B.; Connerney, J. E. P.

2003-05-01

Titan's interaction with Saturn's magnetosphere will result in the energetic ejection of atomic nitrogen atoms into Saturn's magnetosphere due to dissociation of N2 by electrons, ions, and UV photons. The ejection of N atoms into Saturn's magnetosphere will form a nitrogen torus around Saturn with mean density of about 4 atoms/cm3 with source strength of 4.5x1025 atoms/sec. These nitrogen atoms are ionized by photoionization, electron impact ionization and charge exchange reactions producing an N+ torus of 1-4 keV suprathermal ions centered on Titan's orbital position. We will show Voyager plasma observations that demonstrate presence of a suprathermal ion component within Saturn's outer magnetosphere. The Voyager LECP data also reported the presence of inward diffusing energetic ions from the outer magnetosphere of Saturn, which could have an N+ contribution. If so, when one conserves the first and second adiabatic invariant the N+ ions will have energies in excess of 100 keV at Dione's L shell and greater than 400 keV at Enceladus' L shell. Energetic charged particle radial diffusion coefficients are also used to constrain the model results. But, one must also consider the solar wind as another important source of keV ions, in the form of protons and alpha particles, for Saturn's outer magnetosphere. Initial estimates indicate that a solar wind source could dominate in the outer magnetosphere, but various required parameters for this estimate are highly uncertain and will have to await Cassini results for confirmation. We show that satellite sweeping and charged particle precipitation within the middle and outer magnetosphere will tend to enrich N+ ions relative to protons within Saturn's inner magnetosphere as they diffuse radially inward for radial diffusion coefficients that do not violate observations. Charge exchange reactions within the inner magnetosphere can be an important loss mechanism for O+ ions, but to a lesser degree for N+ ions. Initial LECP

Measurement of neutron energy spectra for Eg=23.1 and 26.6 MeV mono-energetic photon induced reaction on natC using laser electron photon beam at NewSUBARU

Science.gov (United States)

Itoga, Toshiro; Nakashima, Hiroshi; Sanami, Toshiya; Namito, Yoshihito; Kirihara, Yoichi; Miyamoto, Shuji; Takemoto, Akinori; Yamaguchi, Masashi; Asano, Yoshihiro

2017-09-01

Photo-neutron energy spectra for Eg=23.1 and 26.6 MeV mono-energetic photons on natC were measured using laser Compton scattering facility at NewSUBARU BL01. The photon energy spectra were evaluated through measurements and simulations with collimator sizes and arrangements for the laser electron photon. The neutron energy spectra for the natC(g,xn) reaction were measured at 60 degrees in horizontal and 90 degrees in horizontal and vertical with respect to incident photon. The spectra show almost isotropic angular distribution and flat energy distribution from detection threshold to upper limit defined by reaction Q-value.

Pre-equilibrium decay processes in energetic heavy ion reactions

International Nuclear Information System (INIS)

Blann, M.

1986-01-01

The Boltzmann master equation (BME) is defined for application to precompound decay in heavy ion reactions in the 10 100 MeV/nucleon regime. Predicted neutron spectra are compared with measured results for central collisions of 20 Ne and 12 C with 165 Ho target nuclei. Comparisons are made with subthreshold π 0 yields in heavy ion reactions between 35 and 84 MeV/nucleon, and with the π 0 spectra. The BME is found to be an excellent tool for investigating these experimentally observed aspects of non-equilibrium heavy ion reactions. 18 refs., 8 figs

The accurate particle tracer code

Science.gov (United States)

Wang, Yulei; Liu, Jian; Qin, Hong; Yu, Zhi; Yao, Yicun

2017-11-01

The Accurate Particle Tracer (APT) code is designed for systematic large-scale applications of geometric algorithms for particle dynamical simulations. Based on a large variety of advanced geometric algorithms, APT possesses long-term numerical accuracy and stability, which are critical for solving multi-scale and nonlinear problems. To provide a flexible and convenient I/O interface, the libraries of Lua and Hdf5 are used. Following a three-step procedure, users can efficiently extend the libraries of electromagnetic configurations, external non-electromagnetic forces, particle pushers, and initialization approaches by use of the extendible module. APT has been used in simulations of key physical problems, such as runaway electrons in tokamaks and energetic particles in Van Allen belt. As an important realization, the APT-SW version has been successfully distributed on the world's fastest computer, the Sunway TaihuLight supercomputer, by supporting master-slave architecture of Sunway many-core processors. Based on large-scale simulations of a runaway beam under parameters of the ITER tokamak, it is revealed that the magnetic ripple field can disperse the pitch-angle distribution significantly and improve the confinement of energetic runaway beam on the same time.

Sensitivity Characterization of Pressed Energetic Materials using Flyer Plate Mesoscale Simulations

Science.gov (United States)

Rai, Nirmal; Udaykumar, H. S.

Heterogeneous energetic materials like pressed explosives have complicated microstructure and contain various forms of heterogeneities such as pores, micro-cracks, energetic crystals etc. It is widely accepted that the presence of these heterogeneities can affect the sensitivity of these materials under shock load. The interaction of shock load with the microstructural heterogeneities may leads to the formation of local heated regions known as ``hot spots''. Chemical reaction may trigger at the hot spot regions depending on the hot spot temperature and the duration over which the temperature can be maintained before phenomenon like heat conduction, rarefaction waves withdraws energy from it. There are different mechanisms which can lead to the formation of hot spots including void collapse. The current work is focused towards the sensitivity characterization of two HMX based pressed energetic materials using flyer plate mesoscale simulations. The aim of the current work is to develop mesoscale numerical framework which can perform simulations by replicating the laboratory based flyer plate experiments. The current numerical framework uses an image processing approach to represent the microstructural heterogeneities incorporated in a massively parallel Eulerian code SCIMITAR3D. The chemical decomposition of HMX is modeled using Henson-Smilowitz reaction mechanism. The sensitivity characterization is aimed towards obtaining James initiation threshold curve and comparing it with the experimental results.

A Coupled Damage and Reaction Model for Simulating Energetic Material Response to Impact Hazards

International Nuclear Information System (INIS)

BAER, MELVIN R.; DRUMHELLER, D.S.; MATHESON, E.R.

1999-01-01

The Baer-Nunziato multiphase reactive theory for a granulated bed of energetic material is extended to allow for dynamic damage processes, that generate new surfaces as well as porosity. The Second Law of Thermodynamics is employed to constrain the constitutive forms of the mass, momentum, and energy exchange functions as well as those for the mechanical damage model ensuring that the models will be dissipative. The focus here is on the constitutive forms of the exchange functions. The mechanical constitutive modeling is discussed in a companion paper. The mechanical damage model provides dynamic surface area and porosity information needed by the exchange functions to compute combustion rates and interphase momentum and energy exchange rates. The models are implemented in the CTH shock physics code and used to simulate delayed detonations due to impacts in a bed of granulated energetic material and an undamaged cylindrical sample

Effects of void anisotropy on the ignition and growth rates of energetic materials

Science.gov (United States)

Rai, Nirmal Kumar; Sen, Oishik; Udaykumar, H. S.

2017-06-01

Initiation of heterogeneous energetic materials is thought to occur at hot spots; reaction fronts propagate from sites of such hot spots into the surrounding material resulting in complete consumption of the material. Heterogeneous materials, such as plastic bonded explosives (PBXs) and pressed materials contain numerous voids, defects and interfaces at which hot spots can occur. Amongst the various mechanisms of hot spot formation, void collapse is considered to be the predominant one in the high strain rate loading conditions. It is established in the past the shape of the voids has a significant effect on the initiation behavior of energetic materials. In particular, void aspect ratio and orientations play an important role in this regard. This work aims to quantify the effects of void aspect ratio and orientation on the ignition and growth rates of chemical reaction from the hot spot. A wide range of aspect ratio and orientations is considered to establish a correlation between the ignition and growth rates and the void morphology. The ignition and growth rates are obtained from high fidelity reactive meso-scale simulations. The energetic material considered in this work is HMX and Tarver McGuire HMX decomposition model is considered to capture the reaction mechanism of HMX. The meso-scale simulations are performed using a Cartesian grid based Eulerian solver SCIMITAR3D. The void morphology is shown to have a significant effect on the ignition and growth rates of HMX.

Alchemical derivatives of reaction energetics

Science.gov (United States)

Sheppard, Daniel; Henkelman, Graeme; von Lilienfeld, O. Anatole

2010-08-01

Based on molecular grand canonical ensemble density functional theory, we present a theoretical description of how reaction barriers and enthalpies change as atoms in the system are subjected to alchemical transformations, from one element into another. The change in the energy barrier for the umbrella inversion of ammonia is calculated along an alchemical path in which the molecule is transformed into water, and the change in the enthalpy of protonation for methane is calculated as the molecule is transformed into a neon atom via ammonia, water, and hydrogen fluoride. Alchemical derivatives are calculated analytically from the electrostatic potential in the unperturbed system, and compared to numerical derivatives calculated with finite difference interpolation of the pseudopotentials for the atoms being transformed. Good agreement is found between the analytical and numerical derivatives. Alchemical derivatives are also shown to be predictive for integer changes in atomic numbers for oxygen binding to a 79 atom palladium nanoparticle, illustrating their potential use in gradient-based optimization algorithms for the rational design of catalysts.

Measurement of neutron energy spectra for Eg=23.1 and 26.6 MeV mono-energetic photon induced reaction on natC using laser electron photon beam at NewSUBARU

Directory of Open Access Journals (Sweden)

Itoga Toshiro

2017-01-01

Full Text Available Photo-neutron energy spectra for Eg=23.1 and 26.6 MeV mono-energetic photons on natC were measured using laser Compton scattering facility at NewSUBARU BL01. The photon energy spectra were evaluated through measurements and simulations with collimator sizes and arrangements for the laser electron photon. The neutron energy spectra for the natC(g,xn reaction were measured at 60 degrees in horizontal and 90 degrees in horizontal and vertical with respect to incident photon. The spectra show almost isotropic angular distribution and flat energy distribution from detection threshold to upper limit defined by reaction Q-value.

Accurate multiplicity scaling in isotopically conjugate reactions

International Nuclear Information System (INIS)

Golokhvastov, A.I.

1989-01-01

The generation of accurate scaling of mutiplicity distributions is presented. The distributions of π - mesons (negative particles) and π + mesons in different nucleon-nucleon interactions (PP, NP and NN) are described by the same universal function Ψ(z) and the same energy dependence of the scale parameter which determines the stretching factor for the unit function Ψ(z) to obtain the desired multiplicity distribution. 29 refs.; 6 figs

Energetic materials and methods of tailoring electrostatic discharge sensitivity of energetic materials

Energy Technology Data Exchange (ETDEWEB)

Daniels, Michael A.; Heaps, Ronald J.; Wallace, Ronald S.; Pantoya, Michelle L.; Collins, Eric S.

2016-11-01

An energetic material comprising an elemental fuel, an oxidizer or other element, and a carbon nanofiller or carbon fiber rods, where the carbon nanofiller or carbon fiber rods are substantially homogeneously dispersed in the energetic material. Methods of tailoring the electrostatic discharge sensitivity of an energetic material are also disclosed.

Energetic ion diagnostics using neutron flux measurements during pellet injection

International Nuclear Information System (INIS)

Heidbrink, W.W.

1986-01-01

Neutron measurements during injection of deuterium pellets into deuterium plasmas on the Tokamak Fusion Test Reactor (TFTR) indicate that the fractional increase in neutron emission about 0.5 msec after pellet injection is proportional to the fraction of beam-plasma reactions to total fusion reactions in the unperturbed plasma. These observations suggest three diagnostic applications of neutron measurements during pellet injection: (1) measurement of the beam-plasma reaction rate in deuterium plasmas for use in determining the fusion Q in an equivalent deuterium-tritium plasma, (2) measurement of the radial profile of energetic beam ions by varying the pellet size and velocity, and (3) measurement of the ''temperature'' of ions accelerated during wave heating. 18 refs., 3 figs

Unimolecular and collisionally induced ion reactions

International Nuclear Information System (INIS)

Beynon, J.H.; Boyd, R.K.

1978-01-01

The subject is reviewed under the following headings: introduction (mass spectroscopy and the study of fragmentation reactions of gaseous positive ions); techniques and methods (ion sources, detection systems, analysis of ions, data reduction); collision-induced reactions of ions and unimolecular fragmentations of metastable ions; applications (ion structure, energetic measurements, analytical applications, other applications). 305 references. (U.K.)

Energetics Conditioning Facility

Data.gov (United States)

Federal Laboratory Consortium — The Energetics Conditioning Facility is used for long term and short term aging studies of energetic materials. The facility has 10 conditioning chambers of which 2...

Experimental and Theoretical Investigation of Shock-Induced Reactions in Energetic Materials

Energy Technology Data Exchange (ETDEWEB)

Kay, Jeffrey J. [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Park, Samuel [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Kohl, Ian Thomas [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Knepper, Robert [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Farrow, Darcie [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Tappan, Alexander S. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2017-09-01

In this work, shock-induced reactions in high explosives and their chemical mechanisms were investigated using state-of-the-art experimental and theoretical techniques. Experimentally, ultrafast shock interrogation (USI, an ultrafast interferometry technique) and ultrafast absorption spectroscopy were used to interrogate shock compression and initiation of reaction on the picosecond timescale. The experiments yielded important new data that appear to indicate reaction of high explosives on the timescale of tens of picoseconds in response to shock compression, potentially setting new upper limits on the timescale of reaction. Theoretically, chemical mechanisms of shock-induced reactions were investigated using density functional theory. The calculations generated important insights regarding the ability of several hypothesized mechanisms to account for shock-induced reactions in explosive materials. The results of this work constitute significant advances in our understanding of the fundamental chemical reaction mechanisms that control explosive sensitivity and initiation of detonation.

Reactions of Ground State Nitrogen Atoms N(4S) with Astrochemically-Relevant Molecules on Interstellar Dusts

Science.gov (United States)

Krim, Lahouari; Nourry, Sendres

2015-06-01

In the last few years, ambitious programs were launched to probe the interstellar medium always more accurately. One of the major challenges of these missions remains the detection of prebiotic compounds and the understanding of reaction pathways leading to their formation. These complex heterogeneous reactions mainly occur on icy dust grains, and their studies require the coupling of laboratory experiments mimicking the extreme conditions of extreme cold and dilute media. For that purpose, we have developed an original experimental approach that combine the study of heterogeneous reactions (by exposing neutral molecules adsorbed on ice to non-energetic radicals H, OH, N...) and a neon matrix isolation study at very low temperatures, which is of paramount importance to isolate and characterize highly reactive reaction intermediates. Such experimental approach has already provided answers to many questions raised about some astrochemically-relevant reactions occurring in the ground state on the surface of dust grain ices in dense molecular clouds. The aim of this new present work is to show the implication of ground state atomic nitrogen on hydrogen atom abstraction reactions from some astrochemically-relevant species, at very low temperatures (3K-20K), without providing any external energy. Under cryogenic temperatures and with high barrier heights, such reactions involving N(4S) nitrogen atoms should not occur spontaneously and require an initiating energy. However, the detection of some radicals species as byproducts, in our solid samples left in the dark for hours at 10K, proves that hydrogen abstraction reactions involving ground state N(4S) nitrogen atoms may occur in solid phase at cryogenic temperatures. Our results show the efficiency of radical species formation stemming from non-energetic N-atoms and astrochemically-relevant molecules. We will then discuss how such reactions, involving nitrogen atoms in their ground states, might be the first key step

Chemical Dynamics Studies of Reactions in Solids

National Research Council Canada - National Science Library

Thompson, Donald O

1998-01-01

... the properties inherent in high-energy high-density materials. This research lays the groundwork for that by providing the theoretical and computational methods as well as accurate molecular and crystal models for important types of energetic systems...

Gas-Phase Reaction Pathways and Rate Coefficients for the Dichlorosilane-Hydrogen and Trichlorosilane-Hydrogen Systems

Science.gov (United States)

Dateo, Christopher E.; Walch, Stephen P.

2002-01-01

As part of NASA Ames Research Center's Integrated Process Team on Device/Process Modeling and Nanotechnology our goal is to create/contribute to a gas-phase chemical database for use in modeling microelectronics devices. In particular, we use ab initio methods to determine chemical reaction pathways and to evaluate reaction rate coefficients. Our initial studies concern reactions involved in the dichlorosilane-hydrogen (SiCl2H2--H2) and trichlorosilane-hydrogen (SiCl2H-H2) systems. Reactant, saddle point (transition state), and product geometries and their vibrational harmonic frequencies are determined using the complete-active-space self-consistent-field (CASSCF) electronic structure method with the correlation consistent polarized valence double-zeta basis set (cc-pVDZ). Reaction pathways are constructed by following the imaginary frequency mode of the saddle point to both the reactant and product. Accurate energetics are determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations (CCSD(T)) extrapolated to the complete basis set limit. Using the data from the electronic structure calculations, reaction rate coefficients are obtained using conventional and variational transition state and RRKM theories.

Imaging the reactions of molecular dications: a new probe of dicationic reaction dynamics and energetics

International Nuclear Information System (INIS)

Wan-Ping Hu, S.; Harper, S.M.; Price, S.D.

2002-01-01

Experiments which generated angularly resolved data to prove the dynamics of dication chemical reactions were performed using a position sensitive coincidence (PSCO) apparatus, to detect in coincidence both of the charged products from such reaction. It consists of a ion source, a hemispherical energy analyser, and a time-of-flight mass spectrometer. Initial experiments to test the apparatus performance were runned on the atomic electron transfer reaction: Ne 2+ + Ar → Ne + + Ar + . Angular distributions, translational and internal energies of the product ions were extracted, as well as the scattering diagram among other data. (nevyjel)

Computational study on the mechanisms and energetics of trimethylindium reactions with H2O and H2S.

Science.gov (United States)

Raghunath, P; Lin, M C

2007-07-19

The reactions of trimethylindium (TMIn) with H2O and H2S are relevant to the chemical vapor deposition of indium oxide and indium sulfide thin films. The mechanisms and energetics of these reactions in the gas phase have been investigated by density functional theory and ab initio calculations using the CCSD(T)/[6-31G(d,p)+Lanl2dz]//B3LYP/[6-31G(d,p)+Lanl2dz] and CCSD(T)/[6-31G(d,p)+Lanl2dz] //MP2/[6-31G(d,p)+Lanl2dz] methods. The results of both methods are in good agreement for the optimized geometries and relative energies. When TMIn reacts with H2O and H2S, initial molecular complexes [(CH3)3In:OH2 (R1)] and [(CH3)3In:SH2 (R2)] are formed with 12.6 and 3.9 kcal/mol binding energies. Elimination of a CH4 molecule from each complex occurs with a similar energy barrier at TS1 (19.9 kcal/mol) and at TS3 (22.1 kcal/mol), respectively, giving stable intermediates (CH3)2InOH and (CH3)2InSH. The elimination of the second CH4 molecule from these intermediate products, however, has to overcome very high and much different barriers of 66.1 and 53.2 kcal/mol, respectively. In the case of DMIn with H2O and H2S reactions, formation of both InO and InS is exothermic by 3.1 and 30.8 kcal/mol respectively. On the basis of the predicted heats of formation of R1 and R2 at 0 K and -20.1 and 43.6 kcal/mol, the heats of formation of (CH3)2InOH, (CH3)2InSH, CH3InO, CH3InS, InO, and InS are estimated to be -20.6, 31.8, and 29.0 and 48.4, 35.5, and 58.5 kcal/mol, respectively. The values for InO and InS are in good agreement with available experimental data. A similar study on the reactions of (CH3)2In with H2O and H2S has been carried out; in these reactions CH3InOH and CH3InSH were found to be the key intermediate products.

Calculating Heat of Formation Values of Energetic Compounds: A Comparative Study

Directory of Open Access Journals (Sweden)

Michael S. Elioff

2016-01-01

Full Text Available Heat of formation is one of several important parameters used to assess the performance of energetic compounds. We evaluated the ability of six different methods to accurately calculate gas-phase heat of formation (ΔfH298,go values for a test set of 45 nitrogen-containing energetic compounds. Density functional theory coupled with the use of isodesmic or other balanced equations yielded calculated results in which 82% (37 of 45 of the ΔfH298,go values were within ±2.0 kcal/mol of the most recently recommended experimental/reference values available. This was compared to a procedure using density functional theory (DFT coupled with an atom and group contribution method in which 51% (23 of 45 of the ΔfH298,go values were within ±2.0 kcal/mol of these values. The T1 procedure and Benson’s group additivity method yielded results in which 51% (23 of 45 and 64% (23 of 36 of the ΔfH298,go values, respectively, were within ±2.0 kcal/mol of these values. We also compared two relatively new semiempirical approaches (PM7 and RM1 with regard to their ability to accurately calculate ΔfH298,go. Although semiempirical methods continue to improve, they were found to be less accurate than the other approaches for the test set used in this investigation.

Reactive thermal waves in energetic materials

Energy Technology Data Exchange (ETDEWEB)

Hill, Larry G [Los Alamos National Laboratory

2009-01-01

Reactive thermal waves (RTWs) arise in several energetic material applications, including self-propagating high-temperature synthesis (SHS), high explosive cookoff, and the detonation of heterogeneous explosives. In this paper I exmaine ideal RTWs, by which I mean that (1) material motion is neglected, (2) the state dependence of reaction is Arrhenius in the temperature, and (3) the reaction rate is modulated by an arbitrary mass-fraction-based reaction progress function. Numerical simulations demonstrate that one's natural intuition, which is based mainly upon experience with inert materials and which leads one to expect diffusion processes to become relatively slow after a short time period, is invalid for high energy, state-sensitive reactive systems. Instead, theory predicts that RTWs can propagate at very high speeds. This result agrees with estimates for detonating heterogeneous explosives, which indicate that RTWs must spread from hot-spot nucleation sites at rates comparable to the detonation speed in order to produce experimentally-observed reaction zone thicknesses. Using dimensionless scaling and further invoking the high activation energy approximation, I obtain an analytic formula for the steady plane RTW speed from numerical calculations. I then compute the RTW speed for real explosives, and discuss aspects of their behavior.

Energetic ion diagnostics using neutron flux measurements during pellet injection

Energy Technology Data Exchange (ETDEWEB)

Heidbrink, W.W.

1986-01-01

Neutron measurements during injection of deuterium pellets into deuterium plasmas on the Tokamak Fusion Test Reactor (TFTR) indicate that the fractional increase in neutron emission about 0.5 msec after pellet injection is proportional to the fraction of beam-plasma reactions to total fusion reactions in the unperturbed plasma. These observations suggest three diagnostic applications of neutron measurements during pellet injection: (1) measurement of the beam-plasma reaction rate in deuterium plasmas for use in determining the fusion Q in an equivalent deuterium-tritium plasma, (2) measurement of the radial profile of energetic beam ions by varying the pellet size and velocity, and (3) measurement of the ''temperature'' of ions accelerated during wave heating. 18 refs., 3 figs.

Heavy ion and hadron reactions in emulsion

International Nuclear Information System (INIS)

Otterlund, I.

1979-04-01

Recent results from heavy ion and hadron reactions in emulsion are reviewed. General properties of hadron-reaction multiplicities and their correlation to the production of recoiling protons are given. Properties of pseudo-rapidity distributions of shower-particles especially the particle production in the central region of pseudo-rapidity will be discussed. Non-peripheral heavy ion reactions are compared to recent participant-spectator model calculations. Very energetic cosmic ray events will be examined in the light of recent results from hadron-nucleus reactions. (author)

Reaction mechanism and reaction coordinates from the viewpoint of energy flow

Energy Technology Data Exchange (ETDEWEB)

Li, Wenjin; Ma, Ao, E-mail: aoma@uic.edu [Department of Bioengineering, The University of Illinois at Chicago, 851 South Morgan Street, Chicago, Illinois 60607 (United States)

2016-03-21

Reaction coordinates are of central importance for correct understanding of reaction dynamics in complex systems, but their counter-intuitive nature made it a daunting challenge to identify them. Starting from an energetic view of a reaction process as stochastic energy flows biased towards preferred channels, which we deemed the reaction coordinates, we developed a rigorous scheme for decomposing energy changes of a system, both potential and kinetic, into pairwise components. The pairwise energy flows between different coordinates provide a concrete statistical mechanical language for depicting reaction mechanisms. Application of this scheme to the C{sub 7eq} → C{sub 7ax} transition of the alanine dipeptide in vacuum revealed novel and intriguing mechanisms that eluded previous investigations of this well studied prototype system for biomolecular conformational dynamics. Using a cost function developed from the energy decomposition components by proper averaging over the transition path ensemble, we were able to identify signatures of the reaction coordinates of this system without requiring any input from human intuition.

Reaction mechanism and reaction coordinates from the viewpoint of energy flow

International Nuclear Information System (INIS)

Li, Wenjin; Ma, Ao

2016-01-01

Reaction coordinates are of central importance for correct understanding of reaction dynamics in complex systems, but their counter-intuitive nature made it a daunting challenge to identify them. Starting from an energetic view of a reaction process as stochastic energy flows biased towards preferred channels, which we deemed the reaction coordinates, we developed a rigorous scheme for decomposing energy changes of a system, both potential and kinetic, into pairwise components. The pairwise energy flows between different coordinates provide a concrete statistical mechanical language for depicting reaction mechanisms. Application of this scheme to the C 7eq → C 7ax transition of the alanine dipeptide in vacuum revealed novel and intriguing mechanisms that eluded previous investigations of this well studied prototype system for biomolecular conformational dynamics. Using a cost function developed from the energy decomposition components by proper averaging over the transition path ensemble, we were able to identify signatures of the reaction coordinates of this system without requiring any input from human intuition.

Electrical initiation of an energetic nanolaminate film

Science.gov (United States)

Tringe, Joseph W.; Gash, Alexander E.; Barbee, Jr., Troy W.

2010-03-30

A heating apparatus comprising an energetic nanolaminate film that produces heat when initiated, a power source that provides an electric current, and a control that initiates the energetic nanolaminate film by directing the electric current to the energetic nanolaminate film and joule heating the energetic nanolaminate film to an initiation temperature. Also a method of heating comprising providing an energetic nanolaminate film that produces heat when initiated, and initiating the energetic nanolaminate film by directing an electric current to the energetic nanolaminate film and joule heating the energetic nanolaminate film to an initiation temperature.

Simulation study of energetic ion distribution during combined NBI and ICRF heating in LHD

International Nuclear Information System (INIS)

Murakami, S.; Fukuyama, A.; Kasilov, V.

2006-01-01

In the LHD, significant performances of ICRF heating (fundamental, minority heating regime) have been demonstrated and up to 500keV of energetic tail ions have been observed by fast neutral particle analysis (NPA). These measured results indicate a good property of energetic ion confinement in helical systems. From the 9th campaign of LHD experiment (FY2005) a new perpendicular NBI heating system (P<3MW) has been installed and an effective heating of perpendicularly injected beam ions by the higher harmonics ICRF heating is expected. ICRF heating generates highly energetic tail ions, which drift around the torus for a long time (typically on a collisional time scale). Thus, the behavior of these energetic ions is strongly affected by the characteristics of the drift motions, which depend on the magnetic field configuration. In particular, in a three-dimensional (3D) magnetic configuration, complicated drift motions of trapped particles would play an important role in the confinement of the energetic ions and the ICRF heating process. Therefore a global simulation of ICRF heating is necessary for the accurate modeling of the plasma heating process in a 3D magnetic configuration. In this paper we study the energetic ion distribution during combined NBI and 2nd harmonics ICRF heating in LHD using two global simulation codes: a full wave field solver TASK/WK and a drift kinetic equation solver GNET. GNET solves a linearized drift kinetic equation for energetic ions including complicated behavior of trapped particles in 5-D phase space. TASK/WM solves Maxwell's equation for RF wave electric field with complex frequency as a boundary value problem in the 3D magnetic configuration. (author)

DFT/B3LYP study of tocopherols and chromans antioxidant action energetics

International Nuclear Information System (INIS)

Klein, Erik; Lukes, Vladimir; Ilcin, Michal

2007-01-01

Gas-phase reaction enthalpies related to the individual steps of three phenolic antioxidants action mechanisms - hydrogen atom transfer (HAT), single-electron transfer-proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET) for four tocopherols and seven chromans - were calculated using DFT/B3LYP method. For α-tocopherol, one of the chromans and phenol, reaction enthalpies in water were computed. In comparison to gas phase, water causes severe changes in the energetics of studied compounds antioxidant action. From the thermodynamic point of view, entering SPLET mechanism represents the most probable process in water

DFT/B3LYP study of tocopherols and chromans antioxidant action energetics

Energy Technology Data Exchange (ETDEWEB)

Klein, Erik [Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology, Radlinskeho 9, SK-812 37 Bratislava (Slovakia)], E-mail: erik.klein@stuba.sk; Lukes, Vladimir; Ilcin, Michal [Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology, Radlinskeho 9, SK-812 37 Bratislava (Slovakia)

2007-07-09

Gas-phase reaction enthalpies related to the individual steps of three phenolic antioxidants action mechanisms - hydrogen atom transfer (HAT), single-electron transfer-proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET) for four tocopherols and seven chromans - were calculated using DFT/B3LYP method. For {alpha}-tocopherol, one of the chromans and phenol, reaction enthalpies in water were computed. In comparison to gas phase, water causes severe changes in the energetics of studied compounds antioxidant action. From the thermodynamic point of view, entering SPLET mechanism represents the most probable process in water.

Accurate quantification of microRNA via single strand displacement reaction on DNA origami motif.

Directory of Open Access Journals (Sweden)

Jie Zhu

Full Text Available DNA origami is an emerging technology that assembles hundreds of staple strands and one single-strand DNA into certain nanopattern. It has been widely used in various fields including detection of biological molecules such as DNA, RNA and proteins. MicroRNAs (miRNAs play important roles in post-transcriptional gene repression as well as many other biological processes such as cell growth and differentiation. Alterations of miRNAs' expression contribute to many human diseases. However, it is still a challenge to quantitatively detect miRNAs by origami technology. In this study, we developed a novel approach based on streptavidin and quantum dots binding complex (STV-QDs labeled single strand displacement reaction on DNA origami to quantitatively detect the concentration of miRNAs. We illustrated a linear relationship between the concentration of an exemplary miRNA as miRNA-133 and the STV-QDs hybridization efficiency; the results demonstrated that it is an accurate nano-scale miRNA quantifier motif. In addition, both symmetrical rectangular motif and asymmetrical China-map motif were tested. With significant linearity in both motifs, our experiments suggested that DNA Origami motif with arbitrary shape can be utilized in this method. Since this DNA origami-based method we developed owns the unique advantages of simple, time-and-material-saving, potentially multi-targets testing in one motif and relatively accurate for certain impurity samples as counted directly by atomic force microscopy rather than fluorescence signal detection, it may be widely used in quantification of miRNAs.

Accurate Quantification of microRNA via Single Strand Displacement Reaction on DNA Origami Motif

Science.gov (United States)

Lou, Jingyu; Li, Weidong; Li, Sheng; Zhu, Hongxin; Yang, Lun; Zhang, Aiping; He, Lin; Li, Can

2013-01-01

DNA origami is an emerging technology that assembles hundreds of staple strands and one single-strand DNA into certain nanopattern. It has been widely used in various fields including detection of biological molecules such as DNA, RNA and proteins. MicroRNAs (miRNAs) play important roles in post-transcriptional gene repression as well as many other biological processes such as cell growth and differentiation. Alterations of miRNAs' expression contribute to many human diseases. However, it is still a challenge to quantitatively detect miRNAs by origami technology. In this study, we developed a novel approach based on streptavidin and quantum dots binding complex (STV-QDs) labeled single strand displacement reaction on DNA origami to quantitatively detect the concentration of miRNAs. We illustrated a linear relationship between the concentration of an exemplary miRNA as miRNA-133 and the STV-QDs hybridization efficiency; the results demonstrated that it is an accurate nano-scale miRNA quantifier motif. In addition, both symmetrical rectangular motif and asymmetrical China-map motif were tested. With significant linearity in both motifs, our experiments suggested that DNA Origami motif with arbitrary shape can be utilized in this method. Since this DNA origami-based method we developed owns the unique advantages of simple, time-and-material-saving, potentially multi-targets testing in one motif and relatively accurate for certain impurity samples as counted directly by atomic force microscopy rather than fluorescence signal detection, it may be widely used in quantification of miRNAs. PMID:23990889

Accurate quantification of microRNA via single strand displacement reaction on DNA origami motif.

Science.gov (United States)

Zhu, Jie; Feng, Xiaolu; Lou, Jingyu; Li, Weidong; Li, Sheng; Zhu, Hongxin; Yang, Lun; Zhang, Aiping; He, Lin; Li, Can

2013-01-01

DNA origami is an emerging technology that assembles hundreds of staple strands and one single-strand DNA into certain nanopattern. It has been widely used in various fields including detection of biological molecules such as DNA, RNA and proteins. MicroRNAs (miRNAs) play important roles in post-transcriptional gene repression as well as many other biological processes such as cell growth and differentiation. Alterations of miRNAs' expression contribute to many human diseases. However, it is still a challenge to quantitatively detect miRNAs by origami technology. In this study, we developed a novel approach based on streptavidin and quantum dots binding complex (STV-QDs) labeled single strand displacement reaction on DNA origami to quantitatively detect the concentration of miRNAs. We illustrated a linear relationship between the concentration of an exemplary miRNA as miRNA-133 and the STV-QDs hybridization efficiency; the results demonstrated that it is an accurate nano-scale miRNA quantifier motif. In addition, both symmetrical rectangular motif and asymmetrical China-map motif were tested. With significant linearity in both motifs, our experiments suggested that DNA Origami motif with arbitrary shape can be utilized in this method. Since this DNA origami-based method we developed owns the unique advantages of simple, time-and-material-saving, potentially multi-targets testing in one motif and relatively accurate for certain impurity samples as counted directly by atomic force microscopy rather than fluorescence signal detection, it may be widely used in quantification of miRNAs.

Measurement and calculation of spatial and energetic neutron flux in the IEA-R1 reactor core

International Nuclear Information System (INIS)

Bittelli, U.D.

1988-01-01

This work presents spatial and energetic flux distribution measured in the IEA-R1 reactor core. The thermal neutron flux was measured by gold activation foils (bare and covered with cadmium) in the fuel element number 108 (reaction: 197 Au(n,γ) 198 Au) at 451W overall reactor power. The fast neutron flux was measured by indium activation foils (reaction: 115 In(n,n') 115m In) in the fuel elements number 94 at 4510W overall reactor power. The neutron energy spectrum was adjusted by SAND II code with the data produced by the irradiation of seven activation detectors in the fuel element number 94 at 4510 W overall reactor power. The following reactions were used: 58 Fe(n,γ) 59 Fe, 232 Th(n,γ) 233 Th, 197 Au(n,γ) 198 Au, 59 Co(n,γ) 60 Co, 54 Fe(n,p) 54 Mn, 24 Mg(n,p) 24 Na, 47 Ti(n,p) 47 Sc, 48 Ti(n,p) 48 Sc and 115 In(n,n') 115m In. The experimental results compared to those obtained by CITATION (spatial distribution flux) and HAMMER (energetic distribution flux) code, showed good agreement. The results presented in this work are a good contribution for a better knowledge of spatial and energetic neutron flux distribution in the IEA-R1 reactor core, besides that the experimental procedure is easily applicable to another situations. (autor) [pt

Seeded Reaction Waves in Composites: Fast Structure Transforming Materials that Respond to Energetic Stimuli

Science.gov (United States)

2016-10-21

change in the structure of the capsule system . The temperatures at which the capsules undergo transformation are in accordance with the results in DSC...Structure- Transforming Materials that Respond to Energetic Stimuli Sb. GRANT NUMBER N00014-13-1-0170 Sc. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) Sd...encapsulated super- cooled fluids into a polymer matrix allows for rapid changes in mechanical properties. Frontal polymerization within a microvascular

About Russian nuclear energetic perspectives

International Nuclear Information System (INIS)

Laletin, N.I.

2003-01-01

My particular view about Russian nuclear energetics perspectives is presented. The nearest and the further perspectives are considered. The arguments are adduced that the most probable scenario of nuclear energetic development is its stabilization in the near future. Fur further development the arguments of supporters and opponents of nuclear energetics are analyzed. Three points of view are considered. The first point of view that there is not alternative for nuclear energetics. My notes are the following ones. a) I express a skeptic opinion about a statement of quick exhaustion of fossil organic fuel recourses and corresponding estimations are presented. b) It is expressed skeptic opinion about the statement that nuclear energetics can have a visual influence on ''steam effect''. c) I agree that nuclear energetics is the most ecological technology for normal work but however we can't disregard possibilities of catastrophic accidents. The second point of view that the use of nuclear energetics can't have the justification. I adduce the arguments contrary to this statement. The third point of view that nuclear energetics is a usual technology and the only criteria for discussions about what dimension and where one ought develop it is total cost of its unit. Expressed an opinion that the deceived for the choose of a way the skill of the estimate correctly and optimized so named the external parts of the unit energy costs for different energy technologies. (author)

Theoretical study of the reaction kinetics of atomic bromine with tetrahydropyran

KAUST Repository

Giri, Binod

2015-02-12

A detailed theoretical analysis of the reaction of atomic bromine with tetrahydropyran (THP, C5H10O) was performed using several ab initio methods and statistical rate theory calculations. Initial geometries of all species involved in the potential energy surface of the title reaction were obtained at the B3LYP/cc-pVTZ level of theory. These molecular geometries were reoptimized using three different meta-generalized gradient approximation (meta-GGA) functionals. Single-point energies of the stationary points were obtained by employing the coupled-cluster with single and double excitations (CCSD) and fourth-order Møller-Plesset (MP4 SDQ) levels of theory. The computed CCSD and MP4(SDQ) energies for optimized structures at various DFT functionals were found to be consistent within 2 kJ mol-1. For a more accurate energetic description, single-point calculations at the CCSD(T)/CBS level of theory were performed for the minimum structures and transition states optimized at the B3LYP/cc-pVTZ level of theory. Similar to other ether + Br reactions, it was found that the tetrahydropyran + Br reaction proceeds in an overall endothermic addition-elimination mechanism via a number of intermediates. However, the reactivity of various ethers with atomic bromine was found to vary substantially. In contrast with the 1,4-dioxane + Br reaction, the chair form of the addition complex (c-C5H10O-Br) for THP + Br does not need to undergo ring inversion to form a boat conformer (b-C4H8O2-Br) before the intramolecular H-shift can occur to eventually release HBr. Instead, a direct, yet more favorable route was mapped out on the potential energy surface of the THP + Br reaction. The rate coefficients for all relevant steps involved in the reaction mechanism were computed using the energetics of coupled cluster calculations. On the basis of the results of the CCSD(T)/CBS//B3LYP/cc-pVTZ level of theory, the calculated overall rate coefficients can be expressed as kov.,calc.(T) = 4.60 × 10

Observation of enhanced radial transport of energetic ion due to energetic particle mode destabilized by helically-trapped energetic ion in the Large Helical Device

Science.gov (United States)

Ogawa, K.; Isobe, M.; Kawase, H.; Nishitani, T.; Seki, R.; Osakabe, M.; LHD Experiment Group

2018-04-01

A deuterium experiment was initiated to achieve higher-temperature and higher-density plasmas in March 2017 in the Large Helical Device (LHD). The central ion temperature notably increases compared with that in hydrogen experiments. However, an energetic particle mode called the helically-trapped energetic-ion-driven resistive interchange (EIC) mode is often excited by intensive perpendicular neutral beam injections on high ion-temperature discharges. The mode leads to significant decrease of the ion temperature or to limiting the sustainment of the high ion-temperature state. To understand the effect of EIC on the energetic ion confinement, the radial transport of energetic ions is studied by means of the neutron flux monitor and vertical neutron camera newly installed on the LHD. Decreases of the line-integrated neutron profile in core channels show that helically-trapped energetic ions are lost from the plasma.

Analysis of the energetic sector through the national energetic matrix

International Nuclear Information System (INIS)

Garzon Lozano, Enrique

2007-01-01

The author shows the results of the national energetic balance 1975-2005, through the energetic matrix of the country, giving an annual growth of 5.1% in this period of offer of primary energy, where the mineral coal participates with 9,6%, the hydraulic energy with 4,8%, natural gas with 4,2%, trash with 2,4% and petroleum with 2,2%, while the firewood fell in 0,5%

Flare energetics

Science.gov (United States)

Wu, S. T.; Dejager, C.; Dennis, B. R.; Hudson, H. S.; Simnett, G. M.; Strong, K. T.; Bentley, R. D.; Bornmann, P. L.; Bruner, M. E.; Cargill, P. J.

1986-01-01

In this investigation of flare energetics, researchers sought to establish a comprehensive and self-consistent picture of the sources and transport of energy within a flare. To achieve this goal, they chose five flares in 1980 that were well observed with instruments on the Solar Maximum Mission, and with other space-borne and ground-based instruments. The events were chosen to represent various types of flares. Details of the observations available for them and the corresponding physical parameters derived from these data are presented. The flares were studied from two perspectives, the impulsive and gradual phases, and then the results were compared to obtain the overall picture of the energics of these flares. The role that modeling can play in estimating the total energy of a flare when the observationally determined parameters are used as the input to a numerical model is discussed. Finally, a critique of the current understanding of flare energetics and the methods used to determine various energetics terms is outlined, and possible future directions of research in this area are suggested.

Fe embedded in ice: The impacts of sublimation and energetic particle bombardment

Science.gov (United States)

Frankland, Victoria L.; Plane, John M. C.

2015-05-01

Icy particles containing a variety of Fe compounds are present in the upper atmospheres of planets such as the Earth and Saturn. In order to explore the role of ice sublimation and energetic ion bombardment in releasing Fe species into the gas phase, Fe-dosed ice films were prepared under UHV conditions in the laboratory. Temperature-programmed desorption studies of Fe/H2O films revealed that no Fe atoms or Fe-containing species co-desorbed along with the H2O molecules. This implies that when noctilucent ice cloud particles sublimate in the terrestrial mesosphere, the metallic species embedded in them will coalesce to form residual particles. Sputtering of the Fe-ice films by energetic Ar+ ions was shown to be an efficient mechanism for releasing Fe into the gas phase, with a yield of 0.08 (Ar+ energy=600 eV). Extrapolating with a semi-empirical sputtering model to the conditions of a proton aurora indicates that sputtering by energetic protons (>100 keV) should also be efficient. However, the proton flux in even an intense aurora will be too low for the resulting injection of Fe species into the gas phase to compete with that from meteoric ablation. In contrast, sputtering of the icy particles in the main rings of Saturn by energetic O+ ions may be the source of recently observed Fe+ in the Saturnian magnetosphere. Electron sputtering (9.5 keV) produced no detectable Fe atoms or Fe-containing species. Finally, it was observed that Fe(OH)2 was produced when Fe was dosed onto an ice film at 140 K (but not at 95 K). Electronic structure theory shows that the reaction which forms this hydroxide from adsorbed Fe has a large barrier of about 0.7 eV, from which we conclude that the reaction requires both translationally hot Fe atoms and mobile H2O molecules on the ice surface.

Modeling and analysis of liquid deuterium-water reactions

International Nuclear Information System (INIS)

Taleyarkhan, R.P.

1995-01-01

This Presentation highlights the following: Overview of LD 2 -water reactions their connections to research reactors with cold sources; some key features and ingredients of vapor explosions in general; Examination of results of 1970 experiment at Grenoble Nuclear Research Center; Thermodynamic evaluations of energetics of explosive LD 2 -D 2 O reactions. This presentation concentrates only on the technical aspects of LD 2 /LH 2 - water reactions; it is not intended to draw/imply safety-related conclusions for research reactors

Reaction product imaging

Energy Technology Data Exchange (ETDEWEB)

Chandler, D.W. [Sandia National Laboratories, Livermore, CA (United States)

1993-12-01

Over the past few years the author has investigated the photochemistry of small molecules using the photofragment imaging technique. Bond energies, spectroscopy of radicals, dissociation dynamics and branching ratios are examples of information obtained by this technique. Along with extending the technique to the study of bimolecular reactions, efforts to make the technique as quantitative as possible have been the focus of the research effort. To this end, the author has measured the bond energy of the C-H bond in acetylene, branching ratios in the dissociation of HI, the energetics of CH{sub 3}Br, CD{sub 3}Br, C{sub 2}H{sub 5}Br and C{sub 2}H{sub 5}OBr dissociation, and the alignment of the CD{sub 3} fragment from CD{sub 3}I photolysis. In an effort to extend the technique to bimolecular reactions the author has studied the reaction of H with HI and the isotopic exchange reaction between H and D{sub 2}.

Musical Tasks and Energetic Arousal.

Science.gov (United States)

Lim, Hayoung A; Watson, Angela L

2018-03-08

Music is widely recognized as a motivating stimulus. Investigators have examined the use of music to improve a variety of motivation-related outcomes; however, these studies have focused primarily on passive music listening rather than active participation in musical activities. To examine the influence of participation in musical tasks and unique participant characteristics on energetic arousal. We used a one-way Welch's ANOVA to examine the influence of musical participation (i.e., a non-musical control and four different musical task conditions) upon energetic arousal. In addition, ancillary analyses of participant characteristics including personality, age, gender, sleep, musical training, caffeine, nicotine, and alcohol revealed their possible influence upon pretest and posttest energetic arousal scores. Musical participation yielded a significant relationship with energetic arousal, F(4, 55.62) = 44.38, p = .000, estimated ω2 = 0.60. Games-Howell post hoc pairwise comparisons revealed statistically significant differences between five conditions. Descriptive statistics revealed expected differences between introverts' and extraverts' energetic arousal scores at the pretest, F(1, 115) = 6.80, p = .010, partial η2= .06; however, mean differences failed to reach significance at the posttest following musical task participation. No other measured participant characteristics yielded meaningful results. Passive tasks (i.e., listening to a story or song) were related to decreased energetic arousal, while active musical tasks (i.e., singing, rhythm tapping, and keyboard playing) were related to increased energetic arousal. Musical task participation appeared to have a differential effect for individuals with certain personality traits (i.e., extroverts and introverts).

Calculation of reaction energies and adiabatic temperatures for waste tank reactions

International Nuclear Information System (INIS)

Burger, L.L.

1993-03-01

Continual concern has been expressed over potentially hazardous exothermic reactions that might occur in underground Hanford waste tanks. These tanks contain many different oxidizable compounds covering a wide range of concentrations. Several may be in concentrations and quantities great enough to be considered a hazard in that they could undergo rapid and energetic chemical reactions with nitrate and nitrite salts that are present. The tanks also contain many inorganic compounds inert to oxidation. In this report the computed energy that may be released when various organic and inorganic compounds react is computed as a function of the reaction mix composition and the temperature. The enthalpy, or integrated heat capacity, of these compounds and various reaction products is presented as a function of temperature, and the enthalpy of a given mixture can then be equated to the energy release from various reactions to predict the maximum temperature that may be reached. This is estimated for several different compositions. Alternatively, the amounts of various diluents required to prevent the temperature from reaching a critical value can be estimated

Energetically Unfavorable Amide Conformations for N6-Acetyllysine Side Chains in Refined Protein Structures

Science.gov (United States)

Genshaft, Alexander; Moser, Joe-Ann S.; D'Antonio, Edward L.; Bowman, Christine M.; Christianson, David W.

2013-01-01

The reversible acetylation of lysine to form N6-acetyllysine in the regulation of protein function is a hallmark of epigenetics. Acetylation of the positively charged amino group of the lysine side chain generates a neutral N-alkylacetamide moiety that serves as a molecular “switch” for the modulation of protein function and protein-protein interactions. We now report the analysis of 381 N6-acetyllysine side chain amide conformations as found in 79 protein crystal structures and 11 protein NMR structures deposited in the Protein Data Bank (PDB) of the Research Collaboratory for Structural Bioinformatics. We find that only 74.3% of N6-acetyllysine residues in protein crystal structures and 46.5% in protein NMR structures contain amide groups with energetically preferred trans or generously trans conformations. Surprisingly, 17.6% of N6-acetyllysine residues in protein crystal structures and 5.3% in protein NMR structures contain amide groups with energetically unfavorable cis or generously cis conformations. Even more surprisingly, 8.1% of N6-acetyllysine residues in protein crystal structures and 48.2% in NMR structures contain amide groups with energetically prohibitive twisted conformations that approach the transition state structure for cis-trans isomerization. In contrast, 109 unique N-alkylacetamide groups contained in 84 highly-accurate small molecule crystal structures retrieved from the Cambridge Structural Database exclusively adopt energetically preferred trans conformations. Therefore, we conclude that cis and twisted N6-acetyllysine amides in protein structures deposited in the PDB are erroneously modeled due to their energetically unfavorable or prohibitive conformations. PMID:23401043

A Networks Approach to Modeling Enzymatic Reactions.

Science.gov (United States)

Imhof, P

2016-01-01

Modeling enzymatic reactions is a demanding task due to the complexity of the system, the many degrees of freedom involved and the complex, chemical, and conformational transitions associated with the reaction. Consequently, enzymatic reactions are not determined by precisely one reaction pathway. Hence, it is beneficial to obtain a comprehensive picture of possible reaction paths and competing mechanisms. By combining individually generated intermediate states and chemical transition steps a network of such pathways can be constructed. Transition networks are a discretized representation of a potential energy landscape consisting of a multitude of reaction pathways connecting the end states of the reaction. The graph structure of the network allows an easy identification of the energetically most favorable pathways as well as a number of alternative routes. © 2016 Elsevier Inc. All rights reserved.

SIMULATION OF ENERGETIC NEUTRAL ATOMS FROM SOLAR ENERGETIC PARTICLES

Energy Technology Data Exchange (ETDEWEB)

Wang, Linghua [Institute of Space Physics and Applied Technology, Peking University, Beijing 100871 (China); Li, Gang [Department of Space Science and CSPAR, University of Alabama in Huntsville, Huntsville, AL 35899 (United States); Shih, Albert Y. [Solar Physics Laboratory, NASA Goddard Space Flight Center, Greenbelt, MD 20770 (United States); Lin, Robert P. [Space Sciences Laboratory, University of California, Berkeley, CA 94720-7450 (United States); Wimmer-Schweingruber, Robert F., E-mail: wanglhwang@gmail.com [Institut fuer Experimentelle und Angewandte Physik, University of Kiel, Leibnizstrasse 11, D-24118 Kiel (Germany)

2014-10-01

Energetic neutral atoms (ENAs) provide the only way to observe the acceleration site of coronal-mass-ejection-driven (CME-driven) shock-accelerated solar energetic particles (SEPs). In gradual SEP events, energetic protons can charge exchange with the ambient solar wind or interstellar neutrals to become ENAs. Assuming a CME-driven shock with a constant speed of 1800 km s{sup –1} and compression ratio of 3.5, propagating from 1.5 to 40 R{sub S} , we calculate the accelerated SEPs at 5-5000 keV and the resulting ENAs via various charge-exchange interactions. Taking into account the ENA losses in the interplanetary medium, we obtain the flux-time profiles of these solar ENAs reaching 1 AU. We find that the arriving ENAs at energies above ∼100 keV show a sharply peaked flux-time profile, mainly originating from the shock source below 5 R{sub S} , whereas the ENAs below ∼20 keV have a flat-top time profile, mostly originating from the source beyond 10 R{sub S} . Assuming the accelerated protons are effectively trapped downstream of the shock, we can reproduce the STEREO ENA fluence observations at ∼2-5 MeV/nucleon. We also estimate the flux of ENAs coming from the charge exchange of energetic storm protons, accelerated by the fast CME-driven shock near 1 AU, with interstellar hydrogen and helium. Our results suggest that appropriate instrumentation would be able to detect ENAs from SEPs and to even make ENA images of SEPs at energies above ∼10-20 keV.

Cohesion energetics of carbon allotropes: Quantum Monte Carlo study

Energy Technology Data Exchange (ETDEWEB)

Shin, Hyeondeok; Kang, Sinabro; Koo, Jahyun; Lee, Hoonkyung; Kwon, Yongkyung, E-mail: ykwon@konkuk.ac.kr [Division of Quantum Phases and Devices, School of Physics, Konkuk University, Seoul 143-701 (Korea, Republic of); Kim, Jeongnim, E-mail: jnkim@ornl.gov [Materials Science and Technology Division and Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

2014-03-21

We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp{sup 3}-bonded diamond, sp{sup 2}-bonded graphene, sp–sp{sup 2} hybridized graphynes, and sp-bonded carbyne. The computed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values determined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases systematically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of γ-graphyne, the most energetically stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experimental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally, we conclude that the cohesive energy of a newly proposed graphyne can be accurately estimated with the carbon–carbon bond energies determined from the cohesive energies of graphene and three different graphynes considered here.

Cohesion Energetics of Carbon Allotropes: Quantum Monte Carlo Study

Energy Technology Data Exchange (ETDEWEB)

Shin, Hyeondeok [Konkuk University, South Korea; Kang, Sinabro [Konkuk University, South Korea; Koo, Jahyun [Konkuk University, South Korea; Lee, Hoonkyung [Konkuk University, South Korea; Kim, Jeongnim [ORNL; Kwon, Yongkyung [Konkuk University, South Korea

2014-01-01

We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp3-bonded diamond, sp2-bonded graphene, sp-sp2 hybridized graphynes, and sp-bonded carbyne. The comput- ed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values de- termined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases system- atically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of -graphyne, the most energetically- stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experi- mental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally we conclude that the cohesive energy of a newly-proposed two-dimensional carbon network can be accurately estimated with the carbon-carbon bond energies determined from the cohesive energies of graphene and three different graphynes.

Simulating polar bear energetics during a seasonal fast using a mechanistic model.

Directory of Open Access Journals (Sweden)

Paul D Mathewson

Full Text Available In this study we tested the ability of a mechanistic model (Niche Mapper™ to accurately model adult, non-denning polar bear (Ursus maritimus energetics while fasting during the ice-free season in the western Hudson Bay. The model uses a steady state heat balance approach, which calculates the metabolic rate that will allow an animal to maintain its core temperature in its particular microclimate conditions. Predicted weight loss for a 120 day fast typical of the 1990s was comparable to empirical studies of the population, and the model was able to reach a heat balance at the target metabolic rate for the entire fast, supporting use of the model to explore the impacts of climate change on polar bears. Niche Mapper predicted that all but the poorest condition bears would survive a 120 day fast under current climate conditions. When the fast extended to 180 days, Niche Mapper predicted mortality of up to 18% for males. Our results illustrate how environmental conditions, variation in animal properties, and thermoregulation processes may impact survival during extended fasts because polar bears were predicted to require additional energetic expenditure for thermoregulation during a 180 day fast. A uniform 3°C temperature increase reduced male mortality during a 180 day fast from 18% to 15%. Niche Mapper explicitly links an animal's energetics to environmental conditions and thus can be a valuable tool to help inform predictions of climate-related population changes. Since Niche Mapper is a generic model, it can make energetic predictions for other species threatened by climate change.

Simulating polar bear energetics during a seasonal fast using a mechanistic model.

Science.gov (United States)

Mathewson, Paul D; Porter, Warren P

2013-01-01

In this study we tested the ability of a mechanistic model (Niche Mapper™) to accurately model adult, non-denning polar bear (Ursus maritimus) energetics while fasting during the ice-free season in the western Hudson Bay. The model uses a steady state heat balance approach, which calculates the metabolic rate that will allow an animal to maintain its core temperature in its particular microclimate conditions. Predicted weight loss for a 120 day fast typical of the 1990s was comparable to empirical studies of the population, and the model was able to reach a heat balance at the target metabolic rate for the entire fast, supporting use of the model to explore the impacts of climate change on polar bears. Niche Mapper predicted that all but the poorest condition bears would survive a 120 day fast under current climate conditions. When the fast extended to 180 days, Niche Mapper predicted mortality of up to 18% for males. Our results illustrate how environmental conditions, variation in animal properties, and thermoregulation processes may impact survival during extended fasts because polar bears were predicted to require additional energetic expenditure for thermoregulation during a 180 day fast. A uniform 3°C temperature increase reduced male mortality during a 180 day fast from 18% to 15%. Niche Mapper explicitly links an animal's energetics to environmental conditions and thus can be a valuable tool to help inform predictions of climate-related population changes. Since Niche Mapper is a generic model, it can make energetic predictions for other species threatened by climate change.

Photoactive energetic materials

Science.gov (United States)

Chavez, David E.; Hanson, Susan Kloek; Scharff, Robert Jason; Veauthier, Jacqueline Marie; Myers, Thomas Winfield

2018-02-27

Energetic materials that are photoactive or believed to be photoactive may include a conventional explosive (e.g. PETN, nitroglycerine) derivatized with an energetic UV-absorbing and/or VIS-absorbing chromophore such as 1,2,4,5-tetrazine or 1,3,5-triazine. Absorption of laser light having a suitably chosen wavelength may result in photodissociation, decomposition, and explosive release of energy. These materials may be used as ligands to form complexes. Coordination compounds include such complexes with counterions. Some having the formula M(L).sub.n.sup.2+ were synthesized, wherein M is a transition metal and L is a ligand and n is 2 or 3. These may be photoactive upon exposure to a laser light beam having an appropriate wavelength of UV light, near-IR and/or visible light. Photoactive materials also include coordination compounds bearing non-energetic ligands; in this case, the counterion may be an oxidant such as perchlorate.

Nuclear reaction studies using inverse kinematics

International Nuclear Information System (INIS)

Shapira, D.

1985-01-01

Reaction studies with reversed kinematics refer to studies of nuclear reactions induced by a heavy projectile colliding with lighter target nuclei. The technique of using reversed kinematics is costly in terms of the available center-of-mass energy. Most of the projectile's energy goes into forward motion of the reaction products in the laboratory system. Examples are presented where the use of reversed kinematics techniques has provided new information on certain reaction processes. A list of kinematic properties and advantages they may afford is shown. Clearly the possible studies listed can be done without using reversed kinematics but because of the difficulty associated with some of these studies they were never performed until more energetic heavier beams have become available and the reversed kinematics technique was utilized

Reactions of charged and neutral recoil particles following nuclear transformations. Final report

International Nuclear Information System (INIS)

Ache, H.J.

1980-12-01

A summary is given of the various activities conducted as part of the research on the chemical reactions of energetic particles generated in nuclear reactions. Emphasis was on hot atom chemistry in gases and liquids. A bibliography of 110 publications published as part of the program is included

Analysis of partial and total inelasticities obtained from inclusive reactions

International Nuclear Information System (INIS)

Bellandi, J.; Covolan, R.; Costa, C.G.; Montanha, J.; Mundim, L.M.

1994-01-01

An independent analysis of model for energetic dependence on inelasticity is presented, from experimental data of pp → c X (c = π +- , Κ +- , p +- ) type inclusive reactions. 6 refs., 2 figs., 1 tab

Accurate Quantum Wave Packet Study of the Deep Well D+ + HD Reaction: Product Ro-vibrational State-Resolved Integral and Differential Cross Sections.

Science.gov (United States)

He, Haixiang; Zhu, Weimin; Su, Wenli; Dong, Lihui; Li, Bin

2018-03-08

The H + + H 2 reaction and its isotopic variants as the simplest triatomic ion-molecule reactive system have been attracting much interests, however there are few studies on the titled reaction at state-to-state level until recent years. In this work, accurate state-to-state quantum dynamics studies of the titled reaction have been carried out by a reactant Jacobi coordinate-based time-dependent wave packet approach on diabatic potential energy surfaces constructed by Kamisaka et al. Product ro-vibrational state-resolved information has been calculated for collision energies up to 0.2 eV with maximal total angular momentum J = 40. The necessity of including all K-component for accounting the Coriolis coupling for the reaction has been illuminated. Competitions between the two product channels, (D + + HD' → D' + + HD and D + + HD' → H + + DD') were investigated. Total integral cross sections suggest that resonances enhance the reactivity of channel D + + HD'→ H + + DD', however, resonances depress the reactivity of the another channel D + + HD' → D' + + HD. The structures of the differential cross sections are complicated and depend strongly on collision energies of the two channels and also on the product rotational states. All of the product ro-vibrational state-resolved differential cross sections for this reaction do not exhibit rigorous backward-forward symmetry which may indicate that the lifetimes of the intermediate resonance complexes should not be that long. The dynamical observables of this deuterated isotopic reaction are quite different from the reaction of H + + H 2 → H 2 + H + reported previously.

Accurate treatment of nanoelectronics through improved description of van der Waals Interactions

DEFF Research Database (Denmark)

Kelkkanen, Kari André

, or even as broken. The hexamer experience of the criteria and effects of vdW forces can be used in interpretation of results of molecular dynamics (MD) simulations of ambient water, where vdW forces qualitatively result in liquid water with fewer, more distorted HBs. This is interesting...... and relevance of van der Waals (vdW) forces in molecular surface adsorption and water through density- functional theory (DFT), using the exchange-correlation functional vdW-DF [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] and developments based on it. Results are first computed for adsorption with vd...... functionals. DFT calculations are performed for water dimer and hexamer, and for liquid water. Calculations on four low-energetic isomers of the water hexamer show that the vdW-DF accurately determines the energetic trend on these small clusters. How- ever, the dissociation-energy values with the vd...

Quantum effects on the coulomb logarithm for energetic ions during the initial thermalization phase

CERN Document Server

Deng Bai Quan; Deng Mei Gen; Peng Li Lin

2002-01-01

The authors have discussed the quantum mechanical effects for the energetic charged particles produced in D-He sup 3 fusion reactions. Authors' results show that it is better to use the proper Coulomb logarithm at the high-energy end in describing the thermalization process, because the quantum mechanical effects on the Coulomb logarithm are not negligible, based on an assumption of binary collision

Study on penetration-induced initiation of energetic fragment

Science.gov (United States)

Qiao, Xiangxin; Xu, Heyang

2017-09-01

In order to investigate penetration-induced initiation of energetic fragment penetrating target, PTFE/Al (mass ratio 73.5/26.5) pressed and sintered into a Ф8mm × 8mm cylinder. To form energetic fragment, the cylinder was put into a closed container made by 35CrMnSiA. The container is 12mm long, 2mm thick. Energetic fragments were launched by a 14.5mm ballistic gun with a series of velocities and the penetrate process was simulated by AUTODYN-3D. The results show that the stress peak of energetic material exceed the initiation threshold, and energetic material will deflagrate, when energetic fragments impact velocity more than 800 m/s. The research results can provide reference for designs of energetic warhead.

Effect of the helically-trapped energetic-ion-driven resistive interchange modes on energetic ion confinement in the Large Helical Device

Science.gov (United States)

Ogawa, K.; Isobe, M.; Kawase, H.; Nishitani, T.; Seki, R.; Osakabe, M.; LHD Experiment Group

2018-04-01

The effect of the helically-trapped energetic-ion-driven resistive interchange modes (EICs) on energetic ion confinement is studied in the Large Helical Device deuterium plasmas. Neutron diagnostics such as the neutron flux monitor and the vertical neutron camera (VNC) are used in order to measure neutrons mainly created by beam-plasma reactions. The line-integrated neutron profiles are obtained by VNC in magnetohydrodynamic-quiet plasma with various neutral beam (NB) injection patterns. The profiles are consistent with that expected by the beam ion density calculated using orbit-following simulations. Significant decreases of the total neutron emission rate (S n) and the neutron counting rate of the VNC (C n) in central cords are observed to be synchronized with EIC bursts with perpendicular-NB injection. The drop rates of both S n and C n increase with EIC amplitude and reach around 50%. The line-integrated neutron profiles before and after EIC burst show that in the central cords, C n decrease due to EIC burst whereas there is almost no change in the other cords. The experimental results suggests that the effect of EIC on helically-trapped beam ion is substantial, however the effect of passing beam ion is not significant.

Mammalian energetics. Flexible energetics of cheetah hunting strategies provide resistance against kleptoparasitism.

Science.gov (United States)

Scantlebury, David M; Mills, Michael G L; Wilson, Rory P; Wilson, John W; Mills, Margaret E J; Durant, Sarah M; Bennett, Nigel C; Bradford, Peter; Marks, Nikki J; Speakman, John R

2014-10-03

Population viability is driven by individual survival, which in turn depends on individuals balancing energy budgets. As carnivores may function close to maximum sustained power outputs, decreased food availability or increased activity may render some populations energetically vulnerable. Prey theft may compromise energetic budgets of mesopredators, such as cheetahs and wild dogs, which are susceptible to competition from larger carnivores. We show that daily energy expenditure (DEE) of cheetahs was similar to size-based predictions and positively related to distance traveled. Theft at 25% only requires cheetahs to hunt for an extra 1.1 hour per day, increasing DEE by just 12%. Therefore, not all mesopredators are energetically constrained by direct competition. Other factors that increase DEE, such as those that increase travel, may be more important for population viability. Copyright © 2014, American Association for the Advancement of Science.

The energetics of tetrahydrocarbazole aromatization over Pd(111): A computational analysis

Science.gov (United States)

Crawford, P.; Burch, R.; Hardacre, C.; Hindle, K. T.; Hu, P.; Rooney, D. W.

2008-03-01

The carbazole moiety is a component of many important pharmaceuticals including anticancer and anti-HIV agents and is commonly utilized in the production of modern polymeric materials with novel photophysical and electronic properties. Simple carbazoles are generally produced via the aromatization of the respective tetrahydrocarbazole (THCZ). In this work, density functional theory calculations are used to model the reaction pathway of tetrahydrocarbazole aromatization over Pd(111). The geometry of each of the intermediate surface species has been determined and how each structure interacts with the metal surface addressed. The reaction energies and barriers of each of the elementary surface reactions have also been calculated, and a detailed analysis of the energetic trends performed. Our calculations have shown that the surface intermediates remain fixed to the surface via the aromatic ring in a manner similar to that of THCZ. Moreover, the aliphatic ring becomes progressively more planer with the dissociation of each subsequent hydrogen atom. Analysis of the reaction energy profile has revealed that the trend in reaction barriers is determined by the two factors: (i) the strength of the dissociating ring-H bond and (ii) the subsequent gain in energy due to the geometric relaxation of the aliphatic ring.

Contribution of blood oxygen and carbon dioxide sensing to the energetic optimization of human walking.

Science.gov (United States)

Wong, Jeremy D; O'Connor, Shawn M; Selinger, Jessica C; Donelan, J Maxwell

2017-08-01

People can adapt their gait to minimize energetic cost, indicating that walking's neural control has access to ongoing measurements of the body's energy use. In this study we tested the hypothesis that an important source of energetic cost measurements arises from blood gas receptors that are sensitive to O 2 and CO 2 concentrations. These receptors are known to play a role in regulating other physiological processes related to energy consumption, such as ventilation rate. Given the role of O 2 and CO 2 in oxidative metabolism, sensing their levels can provide an accurate estimate of the body's total energy use. To test our hypothesis, we simulated an added energetic cost for blood gas receptors that depended on a subject's step frequency and determined if subjects changed their behavior in response to this simulated cost. These energetic costs were simulated by controlling inspired gas concentrations to decrease the circulating levels of O 2 and increase CO 2 We found this blood gas control to be effective at shifting the step frequency that minimized the ventilation rate and perceived exertion away from the normally preferred frequency, indicating that these receptors provide the nervous system with strong physiological and psychological signals. However, rather than adapt their preferred step frequency toward these lower simulated costs, subjects persevered at their normally preferred frequency even after extensive experience with the new simulated costs. These results suggest that blood gas receptors play a negligible role in sensing energetic cost for the purpose of optimizing gait. NEW & NOTEWORTHY Human gait adaptation implies that the nervous system senses energetic cost, yet this signal is unknown. We tested the hypothesis that the blood gas receptors sense cost for gait optimization by controlling blood O 2 and CO 2 with step frequency as people walked. At the simulated energetic minimum, ventilation and perceived exertion were lowest, yet subjects

MHD-induced Energetic Ion Loss during H-mode Discharges in the National Spherical Torus Experiment (NSTX)

International Nuclear Information System (INIS)

Medley, S.S.; Gorelenkov, N.N.; Andre, R.; Bell, R.E.; Darrow, D.S.; Fredrickson, E.D.; Kaye, S.M.; LeBlanc, B.P.; Roquemore, A.L.

2004-01-01

toroidal beta. A proper accounting of energetic ion loss is therefore important for accurate analysis of power balance and transport in plasmas exhibiting MHD-induced energetic ion loss

MHD-induced Energetic Ion Loss during H-mode Discharges in the National Spherical Torus Experiment (NSTX)

Energy Technology Data Exchange (ETDEWEB)

S.S. Medley; N.N. Gorelenkov; R. Andre; R.E. Bell; D.S. Darrow; E.D. Fredrickson; S.M. Kaye; B.P. LeBlanc; A.L. Roquemore; and the NSTX Team

2004-03-15

, and toroidal beta. A proper accounting of energetic ion loss is therefore important for accurate analysis of power balance and transport in plasmas exhibiting MHD-induced energetic ion loss.

Reactions of charged and neutral recoil particles following nuclear transformations. Progress report No. 13

International Nuclear Information System (INIS)

Ache, H.J.

1979-09-01

Research is reported on: caging and solvent effects in hot 38 Cl substitution reactions in chlorinated hydrocarbons (dichlorobenzene), excitation labelling of organic compounds using 80 Br, reactions of energetic tritium with graphite and SiC surfaces, and micellar systems and microemulsions studied by positron annihilation

Backward emission mechanism of energetic protons studied from two-particle correlations in 800 MeV proton-nucleus collisions

International Nuclear Information System (INIS)

Miake, Yasuo

1982-07-01

The production mechanism of backward energetic protons was studied in 800 MeV proton-nucleus collision from the measurement of two-particle correlation over a wide range of kinematic regions. The backward energetic protons at 118 deg were measured in coincidence with the particles emitted in the angular range from 15 deg to 100 deg. Both in-plane and out-of-plane coincidences were measured. The backward energetic protons were detected with a delta E-E counter in a momentum region from 350 to 750 MeV/c, whereas the coincident particles were detected with a magnetic spectrometer in the momentum region from 450 to 2000 MeV/c. The reaction process of the backward protons were decomposed into six categories by the measurement of the associated particles, p or d. The momentum spectra, angular distribution and the target mass dependence of these components were studied. The component of p-p QES was well reproduced by the PW1A model, but the backward energetic protons were not from this process. The momenta of two nucleons inside the quasi-deuteron are highly correlated. The components of p-p non-QES and p-p out-of-plane are the main components of the backward energetic proton production. (Kako, I.)

Reverse transcription-quantitative polymerase chain reaction: description of a RIN-based algorithm for accurate data normalization

Directory of Open Access Journals (Sweden)

Boissière-Michot Florence

2009-04-01

Full Text Available Abstract Background Reverse transcription-quantitative polymerase chain reaction (RT-qPCR is the gold standard technique for mRNA quantification, but appropriate normalization is required to obtain reliable data. Normalization to accurately quantitated RNA has been proposed as the most reliable method for in vivo biopsies. However, this approach does not correct differences in RNA integrity. Results In this study, we evaluated the effect of RNA degradation on the quantification of the relative expression of nine genes (18S, ACTB, ATUB, B2M, GAPDH, HPRT, POLR2L, PSMB6 and RPLP0 that cover a wide expression spectrum. Our results show that RNA degradation could introduce up to 100% error in gene expression measurements when RT-qPCR data were normalized to total RNA. To achieve greater resolution of small differences in transcript levels in degraded samples, we improved this normalization method by developing a corrective algorithm that compensates for the loss of RNA integrity. This approach allowed us to achieve higher accuracy, since the average error for quantitative measurements was reduced to 8%. Finally, we applied our normalization strategy to the quantification of EGFR, HER2 and HER3 in 104 rectal cancer biopsies. Taken together, our data show that normalization of gene expression measurements by taking into account also RNA degradation allows much more reliable sample comparison. Conclusion We developed a new normalization method of RT-qPCR data that compensates for loss of RNA integrity and therefore allows accurate gene expression quantification in human biopsies.

Rural energetic development: cuban experience

International Nuclear Information System (INIS)

Aguilera Barciela, M.

1994-01-01

The development of electro energetic national system in Cuba has been directed to the following objectives: to brake the rural population's exodus toward the cities, electrification of dairy farm, interconnection to the system electro energetic of all the sugar central production, these improves the rural population's conditions life

Energetics of Elementary Steps in Catalysis and Their Use to Search for New Catalysts

Science.gov (United States)

Wolcott, Christopher A.

) is a fairly new technique which allows one to probe the heats of formation of such adsorbates for the first time. In this thesis SCAC is used to study the dissociative adsorption of diiodomethane on Pt(111) to produce adsorbed -CH2 and -CH, and water on Fe 3O4(111) and NiO(111) to produce adsorbed -OH. This work expands the library of adsorbates on transition metal surfaces which has been studied by SCAC, and is among the first ever measurements of molecules on well-defined oxide surfaces using SCAC. These results are compared to density functional theory (DFT) calculations of adsorbate energetics, and their use as computational benchmarks is discussed. A new, universally-applicable method of data analysis for SCAC is also developed which allows for the extraction of heat data even in the presence of complex surface reaction/diffusion dynamics without any need for kinetic modeling as required in previous analysis methods, thus greatly expanding the versatility of SCAC. Finally a new method of computational catalyst screening is presented which uses the concept of degree of rate control to simplify calculations compared to the standard method developed by Jens Norskov's group. It greatly reduces the number of adsorbate energies needed to predict the reaction rate for a new catalyst, and provides greater accuracy when studying materials with similar properties to the reference catalyst used. The Norskov method is more robust when extended to materials that are dissimilar. The new method presented here is thus expected to be an important complimentary tool to Norskov's method for high-throughput computational screening. Taken together, the results presented in this dissertation show the importance of experimental measurements for guiding the development of fast quantum mechanical methods like DFT to more closely approach thru "chemical accuracy" in energetic prediction, and how one could use "chemically accurate" DFT energies to rapidly screen potential catalysts for

High energy halogen atom reactions activated by nuclear transformations. Progress report, February 15-December 31, 1984

International Nuclear Information System (INIS)

1985-01-01

Energetic halogen atoms or ions, activated by various nuclear transformations are studied in gas, high pressure and condensed phase saturated and unsaturated hydrocarbons, halomethanes, and liquid and solid aqueous solutions of biomolecular and organic solutes in order to understand better the mechanisms and dynamics of high energy monovalent species. The experimental program and its goals remain the same, consisting of four interrelated areas: (1) The stereochemistry of energetic 18 F, /sup 34m/Cl, and 38 Cl substitution reactions with chiral molecules in the gas and condensed phase is studied. (2) The gas to condensed state transition in halogen high energy chemistry, involving energetic chlorine, bromine, and iodine reactions in halomethanes, saturated and unsaturated hydrocarbons and aqueous solutions of biomolecules and alkyl halides is being investigated in more detail. Current attention is given to defining the nature of the enhancement yields in the condensed phase. Specifically, energetic halogen reactions in liquid and frozen aqueous solutions or organic and biomolecular solutes are studied. (3) Reactions of bromine and iodine activated by isomeric transition with halogenated biomolecular and organic solutes in liquid and frozen aqueous solutions are being studied in an attempt to learn more about the activation events in the condensed phase. (4) The applications of hot chemistry techniques and theory to neutron activation analysis of biological systems are being continued. Current attention is given to developing procedures for trace molecular determinations in biological systems. The applications of hot halogen atoms as site indicators in liquid and frozen aqueous solutions of halogenated bases and nucleosides are currently being developed. 14 references

The quest for greater chemical energy storage in energetic materials: Grounding expectations

Science.gov (United States)

Lindsay, C. Michael; Fajardo, Mario E.

2017-01-01

It is well known that the performance of modern energetic materials based on organic chemistry has plateaued, with only ˜ 40% improvements realized over the past half century. This fact has stimulated research on alternative chemical energy storage schemes in various U.S. government funded "High Energy Density Materials" (HEDM) programs since the 1950's. These efforts have examined a wide range of phenomena such as free radical stabilization, metallic hydrogen, metastable helium, polynitrogens, extended molecular solids, nanothermites, and others. In spite of the substantial research investments, significant improvements in energetic material performance have not been forthcoming. This paper discusses the lessons learned in the various HEDM programs, the different degrees of freedom in which to store energy in materials, and the fundamental limitations and orders of magnitude of the energies involved. The discussion focuses almost exclusively on the topic of energy density and only mentions in passing other equally important properties of explosives and propellants such as gas generation and reaction rate.

Accurate Digital Polymerase Chain Reaction Quantification of Challenging Samples Applying Inhibitor-Tolerant DNA Polymerases.

Science.gov (United States)

Sidstedt, Maja; Romsos, Erica L; Hedell, Ronny; Ansell, Ricky; Steffen, Carolyn R; Vallone, Peter M; Rådström, Peter; Hedman, Johannes

2017-02-07

Digital PCR (dPCR) enables absolute quantification of nucleic acids by partitioning of the sample into hundreds or thousands of minute reactions. By assuming a Poisson distribution for the number of DNA fragments present in each chamber, the DNA concentration is determined without the need for a standard curve. However, when analyzing nucleic acids from complex matrixes such as soil and blood, the dPCR quantification can be biased due to the presence of inhibitory compounds. In this study, we evaluated the impact of varying the DNA polymerase in chamber-based dPCR for both pure and impure samples using the common PCR inhibitor humic acid (HA) as a model. We compared the TaqMan Universal PCR Master Mix with two alternative DNA polymerases: ExTaq HS and Immolase. By using Bayesian modeling, we show that there is no difference among the tested DNA polymerases in terms of accuracy of absolute quantification for pure template samples, i.e., without HA present. For samples containing HA, there were great differences in performance: the TaqMan Universal PCR Master Mix failed to correctly quantify DNA with more than 13 pg/nL HA, whereas Immolase (1 U) could handle up to 375 pg/nL HA. Furthermore, we found that BSA had a moderate positive effect for the TaqMan Universal PCR Master Mix, enabling accurate quantification for 25 pg/nL HA. Increasing the amount of DNA polymerase from 1 to 5 U had a strong effect for ExTaq HS, elevating HA-tolerance four times. We also show that the average Cq values of positive reactions may be used as a measure of inhibition effects, e.g., to determine whether or not a dPCR quantification result is reliable. The statistical models developed to objectively analyze the data may also be applied in quality control. We conclude that the choice of DNA polymerase in dPCR is crucial for the accuracy of quantification when analyzing challenging samples.

The Principle of Energetic Consistency

Science.gov (United States)

Cohn, Stephen E.

2009-01-01

A basic result in estimation theory is that the minimum variance estimate of the dynamical state, given the observations, is the conditional mean estimate. This result holds independently of the specifics of any dynamical or observation nonlinearity or stochasticity, requiring only that the probability density function of the state, conditioned on the observations, has two moments. For nonlinear dynamics that conserve a total energy, this general result implies the principle of energetic consistency: if the dynamical variables are taken to be the natural energy variables, then the sum of the total energy of the conditional mean and the trace of the conditional covariance matrix (the total variance) is constant between observations. Ensemble Kalman filtering methods are designed to approximate the evolution of the conditional mean and covariance matrix. For them the principle of energetic consistency holds independently of ensemble size, even with covariance localization. However, full Kalman filter experiments with advection dynamics have shown that a small amount of numerical dissipation can cause a large, state-dependent loss of total variance, to the detriment of filter performance. The principle of energetic consistency offers a simple way to test whether this spurious loss of variance limits ensemble filter performance in full-blown applications. The classical second-moment closure (third-moment discard) equations also satisfy the principle of energetic consistency, independently of the rank of the conditional covariance matrix. Low-rank approximation of these equations offers an energetically consistent, computationally viable alternative to ensemble filtering. Current formulations of long-window, weak-constraint, four-dimensional variational methods are designed to approximate the conditional mode rather than the conditional mean. Thus they neglect the nonlinear bias term in the second-moment closure equation for the conditional mean. The principle of

Studies of energetic ion confinement during fishbone events in PDX

International Nuclear Information System (INIS)

Strachan, J.D.; Grek, B.; Heidbrink, W.; Johnson, D.; Kaye, S.; Kugel, H.; LeBlanc, B.; McGuire, K.

1984-11-01

The 2.5-MeV neutron emission from the beam-target d(d,n,) 3 He fusion reaction has been examined for all PDX deuterium plasmas which were heated by deuterium neutral beams. The magnitude of the emission was found to scale classically and increase with T/sub e//sup 3/2/ as expected when electron drag is the primary energy degradation mechanism. The time evolution of the neutron emission through fishbone events was measured and used to determine the confinement properties of the energetic beam ions. Many of the experimental results are predicted by the Mode Particle Pumping theory

Second School of Nuclear Energetics

International Nuclear Information System (INIS)

2009-01-01

At 3-5 Nov 2009 Institute of Nuclear Energy POLATOM, Association of Polish Electrical Engineers (SEP) and Polish Nuclear Society have organized Second School of Nuclear Energetics. 165 participants have arrived from all Poland and represented both different central institutions (e.g. ministries) and local institutions (e.g. Office of Technical Inspection, The Voivodship Presidential Offices, several societies, consulting firms or energetic enterprises). Students from the Warsaw Technical University and Gdansk Technical University, as well as the PhD students from the Institute of Nuclear Chemistry and Technology (Warsaw) attended the School. 20 invited lectures presented by eminent Polish specialists concerned basic problems of nuclear energetics, nuclear fuel cycle and different problems of the NPP construction in Poland. [pl

Energetic Di- and Trinitromethylpyridines: Synthesis and Characterization

Directory of Open Access Journals (Sweden)

Yiying Zhang

2017-12-01

Full Text Available Pyridine derivatives based on the addition of trinitromethyl functional groups were synthesized by the reaction of N2O4 with the corresponding pyridinecarboxaldoximes, then they were converted into dinitromethylide hydrazinium salts. These energetic compounds were fully characterized by IR and NMR spectroscopy, elemental analysis, differential scanning calorimetry (DSC, and X-ray crystallography. These pyridine derivatives have good densities, positive enthalpies of formation, and acceptable sensitivity values. Theoretical calculations carried out using Gaussian 03 and EXPLO5 programs demonstrated good to excellent detonation velocities and pressures. Each of these compounds is superior in performance to TNT, while 2,6-bis(trinitromethylpyridine (D = 8700 m·s−1, P = 33.2 GPa shows comparable detonation performance to that of RDX, but its thermal stability is too low, making it inferior to RDX.

Neutralized solar energetic particles in the inner heliosphere: a parameter study

Science.gov (United States)

Wang, Xiao-Dong; Klecker, Berndt; Futaana, Yoshifumi; Cipriani, Fabrice; Barabash, Stas; Wieser, Martin

2016-04-01

The large fluxes of solar energetic particles (SEPs) in Gradual Events, dominated by protons, are believed to be produced by the acceleration of shocks driven by coronal mass ejections (CMEs). As SEPs propagate in the lower corona, there is a chance for them to be neutralized via the charge exchange and/or recombination processes and become energetic neutral atoms (ENAs). These ENAs retain the velocity of their parent SEPs and propagate in straight lines without the influence of the interplanetary magnetic field, and therefore might potentially serve as a new window to observe the particle acceleration processes in the solar corona. STEREO/Low Energy Telescope reported the first probable observation of hydrogen ENAs between 1.6 MeV - 5 MeV from the Sun prior to an X-class flare/CME [Mewaldt et al., 2009]. While such observations were somehow controversial, Wang et al. [2014] simulated the neutralization of solar energetic protons in the corona lower than 40 RS, and the result agreed with the STEREO observation. In this work, we further developed a production model of the ENA near the sun together with a transport model toward the inner planets, and explore the dependences of the ENA characteristics against the model parameters. These parameters include the angular width of the CME, its propagation direction with respect to the Sun-observer line, the propagation speed, the particle density in the corona, the abundances of O6+ and C4+, and the reaction rate of electron impact ionization in the loss of ENAs, and the heliospheric distance of the observer. The calculated ENA flux shows that at lower energy the expected ENA flux depends most sensitively on the CME apex angle and the CME propagation direction. At higher energy the dependence on the coronal density is more prominent. References Mewaldt, R. A., R. A. Leske, E. C. Stone, A. F. Barghouty, A. W. Labrador, C. M. S. Cohen, A. C. Cummings, A. J. Davis, T. T. von Rosenvinge, and M. E. Wiedenbeck (2009), STEREO

Aerosol particle charger and an SO2 reactor using energetic electrons

International Nuclear Information System (INIS)

Davis, R.H.

1984-01-01

Two properties of energetic electrons in gas, their high specific ionization and their production of radicals and other chemically active specie, have promising applications to the cleanup of flue gas from coal combustion. The copious ionization has been used in a test particle charger to electrically charge 1 and 3 μm particles for subsequent removal by electrostatic precipitation. Particle charge greater than 5 times the theoretical ionic charging value for 1 μm particles have been observed in a bi-electrode electron beam precharger in which the beam energy is matched with the electrode spacing. In another test device, pulsed streamer coronas have been used to release and to energize electrons which promote gas phase chemical reactions and remote sulfur dioxide from humid air with high efficiency. The energized electrons produce oxidant radicals and chemically active specie which convert the SO 2 into sulfuric acid mist. While reported separately here, the two applications of energetic electrons may be amenable to combination in an integrated system for the combined treatment of flue gas

Energetics of semi-catalyzed-deuterium, light-water-moderated, fusion-fission toroidal reactors

International Nuclear Information System (INIS)

Jassby, D.L.; Towner, H.H.; Greenspan, E.; Schneider, A.; Misolovin, A.; Gilai, D.

1978-07-01

The semi-catalyzed-deuterium Light-Water Hybrid Reactor (LWHR) comprises a lithium-free light-water-moderated blanket with U 3 Si fuel driven by a deuterium-based fusion-neutron source, with complete burn-up of the tritium but almost no burn-up of the helium-3 reaction product. A one-dimensional model for a neutral-beam-driven tokamak plasma is used to determine the operating modes under which the fusion energy multiplication Q/sub p/ can be equal to or greater than 0.5. Thermonuclear, beam-target, and energetic-ion reactions are taken into account. The most feasible operating conditions for Q/sub p/ approximately 0.5 are tau/sub E/ = 2 to 4 x 10 14 cm -3 s, = 10 to 20 keV, and E/sub beam/ = 500 to 1000 keV, with approximately 40% of the fusion energy produced by beam-target reactions. Illustrative parameters of LWHRs are compared with those of an ignited D-T reactor

Molecular approaches to solar energy conversion: the energetic cost of charge separation from molecular-excited states.

Science.gov (United States)

Durrant, James R

2013-08-13

This review starts with a brief overview of the technological potential of molecular-based solar cell technologies. It then goes on to focus on the core scientific challenge associated with using molecular light-absorbing materials for solar energy conversion, namely the separation of short-lived, molecular-excited states into sufficiently long-lived, energetic, separated charges capable of generating an external photocurrent. Comparisons are made between different molecular-based solar cell technologies, with particular focus on the function of dye-sensitized photoelectrochemical solar cells as well as parallels with the function of photosynthetic reaction centres. The core theme of this review is that generating charge carriers with sufficient lifetime and a high quantum yield from molecular-excited states comes at a significant energetic cost-such that the energy stored in these charge-separated states is typically substantially less than the energy of the initially generated excited state. The role of this energetic loss in limiting the efficiency of solar energy conversion by such devices is emphasized, and strategies to minimize this energy loss are compared and contrasted.

Energetic map

International Nuclear Information System (INIS)

2012-01-01

This report explains the energetic map of Uruguay as well as the different systems that delimits political frontiers in the region. The electrical system importance is due to the electricity, oil and derived , natural gas, potential study, biofuels, wind and solar energy

Transformation and Crystallization Energetics of Synthetic and Biogenic Amorphous Calcium Carbonate

Energy Technology Data Exchange (ETDEWEB)

Radha, A. V. [Peter A. Rock Thermochemistry Lab. and Nanomaterials in the Environment, Agriculture, and Technology Organized Research Unit (NEAT ORU), Univ. of California, Davis, CA (United States); Forbes, Tori Z. [Peter A. Rock Thermochemistry Lab. and Nanomaterials in the Environment, Agriculture, and Technology Organized Research Unit (NEAT ORU), Univ. of California, Davis, CA (United States); Killian, Christopher E. [Univ. of Wisconsin, Madison, WI (United States); Gilbert, P.U.P.A [Univ. of Wisconsin, Madison, WI (United States); Navrotsky, Alexandra [Peter A. Rock Thermochemistry Lab. and Nanomaterials in the Environment, Agriculture, and Technology Organized Research Unit (NEAT ORU), Univ. of California, Davis, CA (United States)

2010-01-01

Amorphous calcium carbonate (ACC) is a metastable phase often observed during low temperature inorganic synthesis and biomineralization. ACC transforms with aging or heating into a less hydrated form, and with time crystallizes to calcite or aragonite. The energetics of transformation and crystallization of synthetic and biogenic (extracted from California purple sea urchin larval spicules, Strongylocentrotus purpuratus) ACC were studied using isothermal acid solution calorimetry and differential scanning calorimetry. Transformation and crystallization of ACC can follow an energetically downhill sequence: more metastable hydrated ACC → less metastable hydrated ACC→anhydrous ACC ~ biogenic anhydrous ACC→vaterite → aragonite → calcite. In a given reaction sequence, not all these phases need to occur. The transformations involve a series of ordering, dehydration, and crystallization processes, each lowering the enthalpy (and free energy) of the system, with crystallization of the dehydrated amorphous material lowering the enthalpy the most. ACC is much more metastable with respect to calcite than the crystalline polymorphs vaterite or aragonite. The anhydrous ACC is less metastable than the hydrated, implying that the structural reorganization during dehydration is exothermic and irreversible. Dehydrated synthetic and anhydrous biogenic ACC are similar in enthalpy. The transformation sequence observed in biomineralization could be mainly energetically driven; the first phase deposited is hydrated ACC, which then converts to anhydrous ACC, and finally crystallizes to calcite. The initial formation of ACC may be a first step in the precipitation of calcite under a wide variety of conditions, including geological CO₂ sequestration.

Economical aspects of nuclear energetics

International Nuclear Information System (INIS)

Celinski, Z.

2000-01-01

The economical aspects of nuclear power generation in respect to costs of conventional energetics have been discussed in detail. The costs and competitiveness of nuclear power have been considered on the base of worldwide trends taking into account investment and fuel costs as well as 'social' costs being result of impact of different types of energetics on environment, human health etc

Energetic Sustainability and the Environment: A Transdisciplinary, Economic–Ecological Approach

Directory of Open Access Journals (Sweden)

Ioan G. Pop

2017-05-01

Full Text Available The paper combines original concepts about eco-energetic systems, in a transdisciplinary sustainable context. Firstly, it introduces the concept of M.E.N. (Mega-Eco-Nega-Watt, the eco-energetic paradigm based on three different but complementary ecological economic spaces: the Megawatt as needed energy, the Ecowatt as ecological energy, and the Negawatt as preserved energy. The paper also deals with the renewable energies and technologies in the context of electrical energy production. Secondly, in the context of the M.E.N. eco-energetic paradigm, comprehensive definitions are given about eco-energetic systems and for pollution. Thirdly, the paper introduces a new formula for the eco-energetic efficiency which correlates the energetic efficiency of the system and the necessary newly defined ecological coefficient. The proposed formula for eco-energetic efficiency enables an interesting form of relating to different situations in which the input energy, output energy, lost energy, and externalities involved in an energetic process, interact to produce energy in a specific energetic system, in connection with the circular resilient economy model. Finally, the paper presents an original energetic diagram to explain different channels to produce electricity in a resilience regime, with high eco-energetic efficiency from primary external energetic sources (gravitation and solar sources, fuels (classical and radioactive, internal energetic sources (geothermal, volcanoes and other kind of sources. Regardless the kind of energetic sources used to obtain electricity, the entire process should be sustainable in what concerns the transdisciplinary integration of the different representative spheres as energy, socio-economy, and ecology (environment.

Fusion reaction spectra produced by anisotropic fast ions in the PLT tokamak

International Nuclear Information System (INIS)

Heidbrink, W.W.

1984-02-01

For beam-target fusion reactions, collimated measurements of the energy spectrum of one of the reaction products can provide information on the degree of anisotropy of the reacting beam ions. Measurements of the spectrum of 15 MeV protons produced by reactions between energetic 3 He ions and relatively cold deuterons during fast wave minority heating in the PLT tokamak indicate that the velocity distribution of fast 3 He ions is peaked perpendicular to the tokamak magnetic field

Importance of energetic solar protons in ozone depletion

Energy Technology Data Exchange (ETDEWEB)

Stephenson, J A.E.; Scourfield, M W.J. [Natal Univ., Durban (South Africa). Space Physics Research Inst.

1991-07-11

CHLORINE-catalysed depletion of the stratospheric ozone layer has commanded considerable attention since 1985, when Farman et al. observed a decrease of 50% in the total column ozone over Antarctica in the austral spring. Here we examine the depletion of stratospheric ozone caused by the reaction of ozone with nitric oxide generated by energetic solar protons, associated with solar flares. During large solar flares in March 1989, satellite observations indicated that total column ozone was depleted by {approx} 9% over {approx} 20% of the total area between the South Pole and latitude 70{sup o}S. Chlorine-catalysed ozone depletion takes place over a much larger area, but our results indicate that the influence of solar protons on atmospheric ozone concentrations should not be ignored. (author).

Importance of energetic solar protons in ozone depletion

International Nuclear Information System (INIS)

Stephenson, J.A.E.; Scourfield, M.W.J.

1991-01-01

CHLORINE-catalysed depletion of the stratospheric ozone layer has commanded considerable attention since 1985, when Farman et al. observed a decrease of 50% in the total column ozone over Antarctica in the austral spring. Here we examine the depletion of stratospheric ozone caused by the reaction of ozone with nitric oxide generated by energetic solar protons, associated with solar flares. During large solar flares in March 1989, satellite observations indicated that total column ozone was depleted by ∼ 9% over ∼ 20% of the total area between the South Pole and latitude 70 o S. Chlorine-catalysed ozone depletion takes place over a much larger area, but our results indicate that the influence of solar protons on atmospheric ozone concentrations should not be ignored. (author)

Energetics of magnesium, strontium, and barium doped lanthanum gallate perovskites

International Nuclear Information System (INIS)

Cheng Jihong; Navrotsky, Alexandra

2004-01-01

LaGaO 3 perovskites doped with Sr or Ba at the La site and Mg at the Ga site were prepared by solid-state reaction or sol-gel method and characterized. Enthalpies of formation from constituent oxides at 298 K were determined by high-temperature oxide melt solution calorimetry. Energetic trends are discussed in terms of defect chemistry. As oxygen deficiency increases, formation enthalpies define three trends, LaGa 1-y Mg y O 3-δ (LGM), La 1-x Sr x Ga 1-y Mg y O 3-δ (LSGM), and La 1-x Ba x Ga 1-y Mg y O 3-δ (LBGM). They become less exothermic with increasing doping, suggesting a dominant destabilization effect from oxygen vacancies. The endothermic enthalpy of vacancy formation is 275±37, 166±18 and 138±12 kJ/mol of V O ·· for LGM, LBGM and LSGM, respectively. Tolerance factor and ion size mismatch also affect enthalpies. In terms of energetics, Sr is the best dopant for the La site and Mg for the Ga site, supporting earlier studies, including oxygen ion conductivity and computer modeling

Energetics of magnesium, strontium, and barium doped lanthanum gallate perovskites

Science.gov (United States)

Cheng, Jihong; Navrotsky, Alexandra

2004-01-01

LaGaO 3 perovskites doped with Sr or Ba at the La site and Mg at the Ga site were prepared by solid-state reaction or sol-gel method and characterized. Enthalpies of formation from constituent oxides at 298 K were determined by high-temperature oxide melt solution calorimetry. Energetic trends are discussed in terms of defect chemistry. As oxygen deficiency increases, formation enthalpies define three trends, LaGa 1- yMg yO 3- δ (LGM), La 1- xSr xGa 1- yMg yO 3- δ (LSGM), and La 1- xBa xGa 1- yMg yO 3- δ (LBGM). They become less exothermic with increasing doping, suggesting a dominant destabilization effect from oxygen vacancies. The endothermic enthalpy of vacancy formation is 275±37, 166±18 and 138±12 kJ/mol of VO·· for LGM, LBGM and LSGM, respectively. Tolerance factor and ion size mismatch also affect enthalpies. In terms of energetics, Sr is the best dopant for the La site and Mg for the Ga site, supporting earlier studies, including oxygen ion conductivity and computer modeling.

Energetic differences between bacterioplankton trophic groups and coral reef resistance.

Science.gov (United States)

McDole Somera, Tracey; Bailey, Barbara; Barott, Katie; Grasis, Juris; Hatay, Mark; Hilton, Brett J; Hisakawa, Nao; Nosrat, Bahador; Nulton, James; Silveira, Cynthia B; Sullivan, Chris; Brainard, Russell E; Rohwer, Forest

2016-04-27

Coral reefs are among the most productive and diverse marine ecosystems on the Earth. They are also particularly sensitive to changing energetic requirements by different trophic levels. Microbialization specifically refers to the increase in the energetic metabolic demands of microbes relative to macrobes and is significantly correlated with increasing human influence on coral reefs. In this study, metabolic theory of ecology is used to quantify the relative contributions of two broad bacterioplankton groups, autotrophs and heterotrophs, to energy flux on 27 Pacific coral reef ecosystems experiencing human impact to varying degrees. The effective activation energy required for photosynthesis is lower than the average energy of activation for the biochemical reactions of the Krebs cycle, and changes in the proportional abundance of these two groups can greatly affect rates of energy and materials cycling. We show that reef-water communities with a higher proportional abundance of microbial autotrophs expend more metabolic energy per gram of microbial biomass. Increased energy and materials flux through fast energy channels (i.e. water-column associated microbial autotrophs) may dampen the detrimental effects of increased heterotrophic loads (e.g. coral disease) on coral reef systems experiencing anthropogenic disturbance. © 2016 The Author(s).

Reactions of N+ ions with ethylene: a theoretical study on the addition mechanism into the olefin double bond

International Nuclear Information System (INIS)

Di Stefano, Marco; Rosi, Marzio; Sgamellotti, Antonio

2004-01-01

The potential energy surface of the reaction between ethylene molecules and N + ions is investigated by using the DFT hybrid functional B3LYP with the 6-31G* basis set. The addition channel leading to the intermediate C 2 NH 4 + is considered. We study eighteen structures of the triplet C 2 NH 4 + cations and the transition states for their isomerizations. Then, we consider the release of a H atom to form the doublet C 2 NH 3 + cations. To obtain more accurate values of reaction energetics and barrier heights, coupled cluster CCSD(T) calculations with the 6-311G** basis set are performed on the B3LYP/6-31G* optimized geometries. The addition of N + into C 2 H 4 is computed as a barrierless process leading to the triplet 1-aziridynil cation which, by ring opening, can easily evolve into the 2-azaallyl isomer. This species can then release a hydrogen atom to form the 2-azaallene cation, process that is computed to be the most likely channel

Safer energetic materials by a nanotechnological approach

Science.gov (United States)

Siegert, Benny; Comet, Marc; Spitzer, Denis

2011-09-01

Energetic materials - explosives, thermites, populsive powders - are used in a variety of military and civilian applications. Their mechanical and electrostatic sensitivity is high in many cases, which can lead to accidents during handling and transport. These considerations limit the practical use of some energetic materials despite their good performance. For industrial applications, safety is one of the main criteria for selecting energetic materials. The sensitivity has been regarded as an intrinsic property of a substance for a long time. However, in recent years, several approaches to lower the sensitivity of a given substance, using nanotechnology and materials engineering, have been described. This feature article gives an overview over ways to prepare energetic (nano-)materials with a lower sensitivity.Energetic materials - explosives, thermites, populsive powders - are used in a variety of military and civilian applications. Their mechanical and electrostatic sensitivity is high in many cases, which can lead to accidents during handling and transport. These considerations limit the practical use of some energetic materials despite their good performance. For industrial applications, safety is one of the main criteria for selecting energetic materials. The sensitivity has been regarded as an intrinsic property of a substance for a long time. However, in recent years, several approaches to lower the sensitivity of a given substance, using nanotechnology and materials engineering, have been described. This feature article gives an overview over ways to prepare energetic (nano-)materials with a lower sensitivity. Electronic supplementary information (ESI) available: Experimental details for the preparation of the V2O5@CNF/Al nanothermite; X-ray diffractogram of the V2O5@CNF/Al combustion residue; installation instructions and source code for the nt-timeline program. See DOI: 10.1039/c1nr10292c

GAP pre-polymer, as an energetic binder and high performance additive for propellants and explosives: A review

Directory of Open Access Journals (Sweden)

Mehmet S. Eroglu

2017-08-01

Full Text Available In preparation of energetic composite formulations, functionally terminated pre-polymers have been used as binder. After physically mixing the pre-polymers with oxidizing components, metallic fuel, burning rate modifier and other minor ingredients, they are cured with a suitable curing agent to provide physical and chemical stability. These pre-polymers could be functionalized with carboxyl, epoxide or hydroxyl groups at varying average chain functionalities. For carboxyl-terminated pre-polymers, an epoxy functional curing agents could be used. If the pre-polymer possesses hydroxyl groups, isocyanate functional curing agents are the most suitable curing agents in terms of easy and efficient processing. Glycidyl azide polymer (GAP is one of the well-known low-molecular weight energetic liquid pre-polymer, which was developed to use as energetic binder, high performance additive and gas generator for high performance smokeless composite propellant and explosive formulations. Linear or branched GAP can be synthesized by nucleophilic substitution reaction of corresponding poly(epichlorohydrin (PECH with sodium azide through replacement of chloromethyl groups of PECH with pendant energetic azido-methyl groups on the polyether main chain. Positive heat of formation (+957 kJ/kg enables exothermic and rapid decomposition of GAP producing fuel rich gases. Its polyether main chain provides GAP with relatively low glass transition temperature (Tg= - 48 oC and presence of hydroxyl functional groups allows it to have easy processing in curing with isocyanate curing agents to form covalently crosslinked polyurethane structure. These outstanding properties of GAP enable it to be used as energetic polymeric binder and high performance additive in preparation of energetic materials and low vulnerable explosives.

Comparative kinetic and energetic modelling of phyllosemiquinone oxidation in Photosystem I.

Science.gov (United States)

Santabarbara, Stefano; Zucchelli, Giuseppe

2016-04-14

The oxidation kinetics of phyllo(semi)quinone (PhQ), which acts as an electron transfer (ET) intermediate in the Photosystem I reaction centre, are described by a minimum of two exponential phases, characterised by lifetimes in the 10-30 ns and 150-300 ns ranges. The fastest phase is considered to be dominated by the oxidation of the PhQ molecule coordinated by the PsaB reaction centre subunit (PhQB), and the slowest phase is dominated by the oxidation of the PsaA coordinated PhQ (PhQA). Testing different energetic schemes within a unified theory-based kinetic modelling approach provides reliable limit-values for some of the physical-chemical parameters controlling these ET reactions: (i) the value of ΔG(0) associated with PhQA oxidation is smaller than ∼+30 meV; (ii) the value of the total reorganisation energy (λt) likely exceeds 0.7 eV; (iii) different mean nuclear modes are coupled to PhQB and PhQA oxidation, the former being larger, and both being ≥100 cm(-1).

Optimization of some eco-energetic systems

International Nuclear Information System (INIS)

Purica, I.; Pavelescu, M.; Stoica, M.

1976-01-01

An optimization problem of two eco-energetic systems is described. The first one is close to the actual eco-energetic system in Romania, while the second is a new one, based on nuclear energy as primary source and hydrogen energy as secondary source. The optimization problem solved is to find the optimal structure of the systems so that the objective functions adopted, namely unitary energy cost C and total pollution P, to be minimum at the same time. The problem can be modelated with a bimatrix cooperative mathematical game without side payments. We demonstrate the superiority of the new eco-energetic system. (author)

The energetics and structure of nickel clusters: Size dependence

International Nuclear Information System (INIS)

Cleveland, C.L.; Landman, U.

1991-01-01

The energetics of nickel clusters over a broad size range are explored within the context of the many-body potentials obtained via the embedded atom method. Unconstrained local minimum energy configurations are found for single crystal clusters consisting of various truncations of the cube or octahedron, with and without (110) faces, as well as some monotwinnings of these. We also examine multitwinned structures such as icosahedra and various truncations of the decahedron, such as those of Ino and Marks. These clusters range in size from 142 to over 5000 atoms. As in most such previous studies, such as those on Lennard-Jones systems, we find that icosahedral clusters are favored for the smallest cluster sizes and that Marks' decahedra are favored for intermediate sizes (all our atomic systems larger than about 2300 atoms). Of course very large clusters will be single crystal face-centered-cubic (fcc) polyhedra: the onset of optimally stable single-crystal nickel clusters is estimated to occur at 17 000 atoms. We find, via comparisons to results obtained via atomistic calculations, that simple macroscopic expressions using accurate surface, strain, and twinning energies can usefully predict energy differences between different structures even for clusters of much smaller size than expected. These expressions can be used to assess the relative energetic merits of various structural motifs and their dependence on cluster size

Nano-Aluminum Reaction with Nitrogen in the Burn Front of Oxygen-Free Energetic Materials

International Nuclear Information System (INIS)

Tappan, B. C.; Son, S. F.; Moore, D. S.

2006-01-01

Nano-particulate aluminum metal was added to the high nitrogen energetic material triaminoguanidium azotetrazolate (TAGzT) in order to determine the effects on decomposition behavior. Standard safety testing (sensitivity to impact, spark and friction) are reported and show that the addition of nano-Al actually decreases the sensitivity of the pure TAGzT. Thermo-equilibrium calculations (Cheetah) indicate that the all of the Al reacts to form AlN in TAGzT decomposition, and the calculated specific impulses are reported. T-Jump/FTIR spectroscopy was performed on the neat TAGzT. Emission spectra were collected to determine the temperature of AlN formation in combustion. Burning rates were also collected, and the effects of nano-Al on rates are discussed

Energetics Laboratory Facilities

Data.gov (United States)

Federal Laboratory Consortium — These energetic materials laboratories are equipped with explosion proof hoods with blow out walls for added safety, that are certified for safe handling of primary...

Fabrication and Characterization of Al/NiO Energetic Nanomultilayers

Directory of Open Access Journals (Sweden)

YiChao Yan

2015-01-01

Full Text Available The redox reaction between Al and metallic oxide has its advantage compared with intermetallic reaction and Al/NiO nanomutlilayers are a promising candidate for enhancing the performance of energetic igniter. Al/NiO nanomutlilayers with different modulation periods are prepared on alumina substrate by direct current (DC magnetron sputtering. The thicknesses of each period are 250 nm, 500 nm, 750 nm, 1000 nm, and 1500 nm, respectively, and the total thickness is 3 μm. The X-ray diffraction (XRD and scanning electron microscope (SEM results of the as-deposited Al/NiO nanomutlilayers show that the NiO films are amorphous and the layered structures are clearly distinguished. The X-ray photoelectron spectroscopy (XPS demonstrates that the thickness of Al2O3 increases on the side of Al monolayer after annealing at 450°C. The thermal diffusion time becomes greater significantly as the amount of thermal boundary conductance across the interfaces increases with relatively smaller modulation period. Differential scanning calorimeter (DSC curve suggests that the energy release per unit mass is below the theoretical heat of the reaction due to the nonstoichiometric ratio between Al and NiO and the presence of impurities.

Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description.

Science.gov (United States)

Bauer, Sebastian; Mathias, Gerald; Tavan, Paul

2014-03-14

We present a reaction field (RF) method which accurately solves the Poisson equation for proteins embedded in dielectric solvent continua at a computational effort comparable to that of an electrostatics calculation with polarizable molecular mechanics (MM) force fields. The method combines an approach originally suggested by Egwolf and Tavan [J. Chem. Phys. 118, 2039 (2003)] with concepts generalizing the Born solution [Z. Phys. 1, 45 (1920)] for a solvated ion. First, we derive an exact representation according to which the sources of the RF potential and energy are inducible atomic anti-polarization densities and atomic shielding charge distributions. Modeling these atomic densities by Gaussians leads to an approximate representation. Here, the strengths of the Gaussian shielding charge distributions are directly given in terms of the static partial charges as defined, e.g., by standard MM force fields for the various atom types, whereas the strengths of the Gaussian anti-polarization densities are calculated by a self-consistency iteration. The atomic volumes are also described by Gaussians. To account for covalently overlapping atoms, their effective volumes are calculated by another self-consistency procedure, which guarantees that the dielectric function ε(r) is close to one everywhere inside the protein. The Gaussian widths σ(i) of the atoms i are parameters of the RF approximation. The remarkable accuracy of the method is demonstrated by comparison with Kirkwood's analytical solution for a spherical protein [J. Chem. Phys. 2, 351 (1934)] and with computationally expensive grid-based numerical solutions for simple model systems in dielectric continua including a di-peptide (Ac-Ala-NHMe) as modeled by a standard MM force field. The latter example shows how weakly the RF conformational free energy landscape depends on the parameters σ(i). A summarizing discussion highlights the achievements of the new theory and of its approximate solution particularly by

Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description

Energy Technology Data Exchange (ETDEWEB)

Bauer, Sebastian; Mathias, Gerald; Tavan, Paul, E-mail: paul.tavan@physik.uni-muenchen.de [Lehrstuhl für BioMolekulare Optik, Ludwig–Maximilians Universität München, Oettingenstr. 67, 80538 München (Germany)

2014-03-14

We present a reaction field (RF) method which accurately solves the Poisson equation for proteins embedded in dielectric solvent continua at a computational effort comparable to that of an electrostatics calculation with polarizable molecular mechanics (MM) force fields. The method combines an approach originally suggested by Egwolf and Tavan [J. Chem. Phys. 118, 2039 (2003)] with concepts generalizing the Born solution [Z. Phys. 1, 45 (1920)] for a solvated ion. First, we derive an exact representation according to which the sources of the RF potential and energy are inducible atomic anti-polarization densities and atomic shielding charge distributions. Modeling these atomic densities by Gaussians leads to an approximate representation. Here, the strengths of the Gaussian shielding charge distributions are directly given in terms of the static partial charges as defined, e.g., by standard MM force fields for the various atom types, whereas the strengths of the Gaussian anti-polarization densities are calculated by a self-consistency iteration. The atomic volumes are also described by Gaussians. To account for covalently overlapping atoms, their effective volumes are calculated by another self-consistency procedure, which guarantees that the dielectric function ε(r) is close to one everywhere inside the protein. The Gaussian widths σ{sub i} of the atoms i are parameters of the RF approximation. The remarkable accuracy of the method is demonstrated by comparison with Kirkwood's analytical solution for a spherical protein [J. Chem. Phys. 2, 351 (1934)] and with computationally expensive grid-based numerical solutions for simple model systems in dielectric continua including a di-peptide (Ac-Ala-NHMe) as modeled by a standard MM force field. The latter example shows how weakly the RF conformational free energy landscape depends on the parameters σ{sub i}. A summarizing discussion highlights the achievements of the new theory and of its approximate solution

Reactions of charged and neutral recoil particles following nuclear transformations. Progress report No. 11, September 1976--August 1977

International Nuclear Information System (INIS)

Ache, H.J.

1977-09-01

The status of the following programs is reported: study of the stereochemistry of halogen atom reactions produced via (n,γ) nuclear reactions with diastereomeric molecules in the condensed phase; decay-induced labelling of compounds of biochemical interest; reactions of energetic tritium species in graphite; and positron lifetime measurements in γ-irradiated organic solids

Automated Discovery of New Chemical Reactions and Accurate Calculation of Their Rates

Science.gov (United States)

2015-06-02

chemistry calculations are run. The product matrices P are obtained and converted to block structure by simple linear algebra operations...in the system, i.e. 0 , =∑ ji ija Usually in elementary reactions |aij|ɛ since the change by two implies a significant chemical process, for...instance, formation or rupture of a double bond in a single elementary step. After applying the reaction matrix A, the product matrix P can then be

STEREO Observations of Energetic Neutral Hydrogen Atoms during the 5 December 2006 Solar Flare

Science.gov (United States)

Mewaldt, R. A.; Leske, R. A.; Stone, E. C.; Barghouty, A. F.; Labrador, A. W.; Cohen, C. M. S.; Cummings, A. C.; Davis, A. J.; vonRosenvinge, T. T.; Wiedenbeck, M. E.

2009-01-01

We report the discovery of energetic neutral hydrogen atoms emitted during the X9 solar event of December 5, 2006. Beginning 1 hour following the onset of this E79 flare, the Low Energy Telescopes (LETs) on both the STEREO A and B spacecraft observed a sudden burst of 1.6 to 15 MeV protons beginning hours before the onset of the main solar energetic particle (SEP) event at Earth. More than 70% of these particles arrived from a longitude within 10 of the Sun, consistent with the measurement resolution. The derived emission profile at the Sun had onset and peak times remarkably similar to the GOES soft X-ray profile and continued for more than an hour. The observed arrival directions and energy spectrum argue strongly that the particle events less than 5 MeV were due to energetic neutral hydrogen atoms (ENAs). To our knowledge, this is the first reported observation of ENA emission from a solar flare/coronal mass ejection. Possible origins for the production of ENAs in a large solar event are considered. We conclude that the observed ENAs were most likely produced in the high corona and that charge-transfer reactions between accelerated protons and partially-stripped coronal ions are an important source of ENAs in solar events.

The hydrogen atom-deuterium molecule reaction: Experimental determination of product quantum state distributions

International Nuclear Information System (INIS)

Rinnen, K.

1989-01-01

The H + H 2 atom exchange reaction (and its isotopic analogs) is the simplest neutral bimolecular chemical reaction because of the small number of electrons in the system and the lightness of the nuclei. The H 3 potential energy surface (PES) is the most accurately known reactive surface (LSTH surface); there have been both quasiclassical trajectory (QCT) and quantal calculations performed on it. This is one of the few systems for which theory is ahead of experiment, and many theoretical predictions await experimental comparison. The H + D 2 → HD + D reaction is studied using thermal D 2 (∼298 K) and translationally hot hydrogen atoms. Photolysis of HI at 266 nm generates H atoms with center-of-mass collision energies of 1.3 and 0.55 eV, both of which are above the classical reaction barrier of 0.42 eV. The rovibrational population distribution of the molecular product is measured by (2+1) resonance-enhanced multiphoton ionization (REMPI). A major effort has been directed toward calibrating the (2+1) REMPI detection procedure, to determine quantitatively the relationship between ion signals and relative quantum state populations for HD. An effusive, high-temperature nozzle has been constructed to populate thermally the high rovibrational levels observed in the reaction. The results are compared to theoretical calculations of the E,F 1 Σ g + - X 1 Σ g + two-photon transition moments. For the H + D 2 reaction, the populations of all energetically accessible HD product levels are measured. Specifically, the following levels are observed: HD(v = 0, J = 0-15), HD(v = 1, J = 0-12), and HD(v = 2, J = 0-8). Of the available energy, 73% is partitioned into product translation, 18% into HD rotation, and 9% into HD vibration

Three-dimensional simulations of void collapse in energetic materials

Science.gov (United States)

Rai, Nirmal Kumar; Udaykumar, H. S.

2018-03-01

The collapse of voids in porous energetic materials leads to hot-spot formation and reaction initiation. This work advances the current knowledge of the dynamics of void collapse and hot-spot formation using 3D reactive void collapse simulations in HMX. Four different void shapes, i.e., sphere, cylinder, plate, and ellipsoid, are studied. For all four shapes, collapse generates complex three-dimensional (3D) baroclinic vortical structures. The hot spots are collocated with regions of intense vorticity. The differences in the vortical structures for the different void shapes are shown to significantly impact the relative sensitivity of the voids. Voids of high surface area generate hot spots of greater intensity; intricate, highly contorted vortical structures lead to hot spots of corresponding tortuosity and therefore enhanced growth rates of reaction fronts. In addition, all 3D voids are shown to be more sensitive than their two-dimensional (2D) counterparts. The results provide physical insights into hot-spot formation and growth and point to the limitations of 2D analyses of hot-spot formation.

Rocket measurements of energetic particles in the midlatitude precipitation zone

Science.gov (United States)

Voss, H. D.; Smith, L. G.; Braswell, F. M.

1980-01-01

Measurements of energetic ion and electron properties as a function of altitude in the midlatitude zone of nighttime energetic particle precipitation are reported. The measurements of particle fluxes, energy spectra and pitch angle distributions were obtained by a Langmuir probe, six energetic particle spectrometers and an electrostatic analyzer on board a Nike Apache rocket launched near the center of the midlatitude zone during disturbed conditions. It is found that the incident flux was primarily absorbed rather than backscattered, and consists of mainly energetic hydrogen together with some helium and a small energetic electron component. Observed differential energy spectra of protons having an exponential energy spectrum, and pitch angle distributions at various altitudes indicate that the energetic particle flux decreases rapidly for pitch angles less than 70 deg. An energetic particle energy flux of 0.002 ergs/sq cm per sec is calculated which indicates the significance of energetic particles as a primary nighttime ionization source for altitudes between 120 and 200 km in the midlatitude precipitation zone.

Molecular beam studies of reaction dynamics

International Nuclear Information System (INIS)

Lee, Yuan T.

1991-03-01

The major thrust of this research project is to elucidate detailed dynamics of simple elementary reactions that are theoretically important and to unravel the mechanism of complex chemical reactions or photochemical processes that play important roles in many macroscopic processes. Molecular beams of reactants are used to study individual reactive encounters between molecules or to monitor photodissociation events in a collision-free environment. Most of the information is derived from measurement of the product fragment energy, angular, and state distributions. Recent activities are centered on the mechanisms of elementary chemical reactions involving oxygen atoms with unsaturated hydrocarbons, the dynamics of endothermic substitution reactions, the dependence of the chemical reactivity of electronically excited atoms on the alignment of excited orbitals, the primary photochemical processes of polyatomic molecules, intramolecular energy transfer of chemically activated and locally excited molecules, the energetics of free radicals that are important to combustion processes, the infrared-absorption spectra of carbonium ions and hydrated hydronium ions, and bond-selective photodissociation through electric excitation

Molecular beam studies of reaction dynamics

Energy Technology Data Exchange (ETDEWEB)

Lee, Y.T. [Lawrence Berkeley Laboratory, CA (United States)

1993-12-01

The major thrust of this research project is to elucidate detailed dynamics of simple elementary reactions that are theoretically important and to unravel the mechanism of complex chemical reactions or photochemical processes that play important roles in many macroscopic processes. Molecular beams of reactants are used to study individual reactive encounters between molecules or to monitor photodissociation events in a collision-free environment. Most of the information is derived from measurement of the product fragment energy, angular, and state distributions. Recent activities are centered on the mechanisms of elementary chemical reactions involving oxygen atoms with unsaturated hydrocarbons, the dynamics of endothermic substitution reactions, the dependence of the chemical reactivity of electronically excited atoms on the alignment of excited orbitals, the primary photochemical processes of polyatomic molecules, intramolecular energy transfer of chemically activated and locally excited molecules, the energetics of free radicals that are important to combustion processes, the infrared-absorption spectra of carbonium ions and hydrated hydronium ions, and bond-selective photodissociation through electric excitation.

Utility of spectral measurements of secondary reaction products

International Nuclear Information System (INIS)

Heidbrink, W.E.

1986-02-01

The spectra of 15 MeV protons and 14 MeV neutrons produced in the burnup of 0.8 MeV 3 He ions and 1 MeV tritons through the d( 3 He,p)α and d(t,n)α fusion reactions contain information on the velocity distributions of the energetic 3 He ions and tritons. 11 refs., 2 figs

Structure of Energetic Particle Mediated Shocks Revisited

International Nuclear Information System (INIS)

Mostafavi, P.; Zank, G. P.; Webb, G. M.

2017-01-01

The structure of collisionless shock waves is often modified by the presence of energetic particles that are not equilibrated with the thermal plasma (such as pickup ions [PUIs] and solar energetic particles [SEPs]). This is relevant to the inner and outer heliosphere and the Very Local Interstellar Medium (VLISM), where observations of shock waves (e.g., in the inner heliosphere) show that both the magnetic field and thermal gas pressure are less than the energetic particle component pressures. Voyager 2 observations revealed that the heliospheric termination shock (HTS) is very broad and mediated by energetic particles. PUIs and SEPs contribute both a collisionless heat flux and a higher-order viscosity. We show that the incorporation of both effects can completely determine the structure of collisionless shocks mediated by energetic ions. Since the reduced form of the PUI-mediated plasma model is structurally identical to the classical cosmic ray two-fluid model, we note that the presence of viscosity, at least formally, eliminates the need for a gas sub-shock in the classical two-fluid model, including in that regime where three are possible. By considering parameters upstream of the HTS, we show that the thermal gas remains relatively cold and the shock is mediated by PUIs. We determine the structure of the weak interstellar shock observed by Voyager 1 . We consider the inclusion of the thermal heat flux and viscosity to address the most general form of an energetic particle-thermal plasma two-fluid model.

Structure of Energetic Particle Mediated Shocks Revisited

Energy Technology Data Exchange (ETDEWEB)

Mostafavi, P.; Zank, G. P. [Department of Space Science, University of Alabama in Huntsville, Huntsville, AL 35899 (United States); Webb, G. M. [Center for Space Plasma and Aeronomic Research (CSPAR), University of Alabama in Huntsville, Huntsville, AL 35899 (United States)

2017-05-20

The structure of collisionless shock waves is often modified by the presence of energetic particles that are not equilibrated with the thermal plasma (such as pickup ions [PUIs] and solar energetic particles [SEPs]). This is relevant to the inner and outer heliosphere and the Very Local Interstellar Medium (VLISM), where observations of shock waves (e.g., in the inner heliosphere) show that both the magnetic field and thermal gas pressure are less than the energetic particle component pressures. Voyager 2 observations revealed that the heliospheric termination shock (HTS) is very broad and mediated by energetic particles. PUIs and SEPs contribute both a collisionless heat flux and a higher-order viscosity. We show that the incorporation of both effects can completely determine the structure of collisionless shocks mediated by energetic ions. Since the reduced form of the PUI-mediated plasma model is structurally identical to the classical cosmic ray two-fluid model, we note that the presence of viscosity, at least formally, eliminates the need for a gas sub-shock in the classical two-fluid model, including in that regime where three are possible. By considering parameters upstream of the HTS, we show that the thermal gas remains relatively cold and the shock is mediated by PUIs. We determine the structure of the weak interstellar shock observed by Voyager 1 . We consider the inclusion of the thermal heat flux and viscosity to address the most general form of an energetic particle-thermal plasma two-fluid model.

Energetic consumption levels and human development indexes

International Nuclear Information System (INIS)

Boa Nova, Antonio Carlos

1999-01-01

The article overviews the energetic consumption levels and human development indexes. The human development indexes are described based on the United Nations Development Programme. A comparison between the energetic consumption levels and human development indexes is also presented

Large-Scale Reactive Atomistic Simulation of Shock-induced Initiation Processes in Energetic Materials

Science.gov (United States)

Thompson, Aidan

2013-06-01

Initiation in energetic materials is fundamentally dependent on the interaction between a host of complex chemical and mechanical processes, occurring on scales ranging from intramolecular vibrations through molecular crystal plasticity up to hydrodynamic phenomena at the mesoscale. A variety of methods (e.g. quantum electronic structure methods (QM), non-reactive classical molecular dynamics (MD), mesoscopic continuum mechanics) exist to study processes occurring on each of these scales in isolation, but cannot describe how these processes interact with each other. In contrast, the ReaxFF reactive force field, implemented in the LAMMPS parallel MD code, allows us to routinely perform multimillion-atom reactive MD simulations of shock-induced initiation in a variety of energetic materials. This is done either by explicitly driving a shock-wave through the structure (NEMD) or by imposing thermodynamic constraints on the collective dynamics of the simulation cell e.g. using the Multiscale Shock Technique (MSST). These MD simulations allow us to directly observe how energy is transferred from the shockwave into other processes, including intramolecular vibrational modes, plastic deformation of the crystal, and hydrodynamic jetting at interfaces. These processes in turn cause thermal excitation of chemical bonds leading to initial chemical reactions, and ultimately to exothermic formation of product species. Results will be presented on the application of this approach to several important energetic materials, including pentaerythritol tetranitrate (PETN) and ammonium nitrate/fuel oil (ANFO). In both cases, we validate the ReaxFF parameterizations against QM and experimental data. For PETN, we observe initiation occurring via different chemical pathways, depending on the shock direction. For PETN containing spherical voids, we observe enhanced sensitivity due to jetting, void collapse, and hotspot formation, with sensitivity increasing with void size. For ANFO, we

Theoretical Study of Sodium-Water Surface Reaction Mechanism

Science.gov (United States)

Kikuchi, Shin; Kurihara, Akikazu; Ohshima, Hiroyuki; Hashimoto, Kenro

Computational study of the sodium-water reaction at the gas (water) - liquid (sodium) interface has been carried out using the ab initio (first-principle) method. A possible reaction channel has been identified for the stepwise OH bond dissociations of a single water molecule. The energetics including the binding energy of a water molecule on the sodium surface, the activation energies of the bond cleavages, and the reaction energies, have been evaluated, and the rate constants of the first and second OH bond-breakings have been compared. It was found that the estimated rate constant of the former was much larger than the latter. The results are the basis for constructing the chemical reaction model used in a multi-dimensional sodium-water reaction code, SERAPHIM, being developed by Japan Atomic Energy Agency (JAEA) toward the safety assessment of the steam generator (SG) in a sodium-cooled fast reactor (SFR).

Theoretical study of sodium-water surface reaction mechanism

International Nuclear Information System (INIS)

Kikuchi, Shin; Kurihara, Akikazu; Ohshima, Hiroyuki; Hashimoto, Kenro

2012-01-01

Computational study of the sodium-water reaction at the gas (water) - liquid (sodium) interface has been carried out using the ab initio (first-principle) method. A possible reaction channel has been identified for the stepwise OH bond dissociations of a single water molecule. The energetics including the binding energy of a water molecule on the sodium surface, the activation energies of the bond cleavages, and the reaction energies, have been evaluated, and the rate constants of the first and second OH bond-breakings have been compared. It was found that the estimated rate constant of the former was much larger than the latter. The results are the basis for constructing the chemical reaction model used in a multi-dimensional sodium-water reaction code, SERAPHIM, being developed by Japan Atomic Energy Agency (JAEA) toward the safety assessment of the steam generator (SG) in a sodium-cooled fast reactor (SFR). (author)

Investigation of Thermochemistry Associated with the Carbon–Carbon Coupling Reactions of Furan and Furfural Using ab Initio Methods

Energy Technology Data Exchange (ETDEWEB)

Liu, Cong; Assary, Rajeev S.; Curtiss, Larry A.

2014-06-26

Upgrading of furan and small oxygenates obtained from the decomposition of cellulosic materials via formation of carbon-carbon bonds is critical to effective conversion of biomass to liquid transportation fuels. Simulation-driven molecular level understanding of carbon-carbon bond formation is required to design efficient catalysts and processes. Accurate quantum chemical methods are utilized here to predict the reaction energetics for conversion of furan (C4H4O) to C5-C8 ethers and the transformation of furfural (C5H6O2) to C13-C26 alkanes. Furan, can be coupled with various C1 to C4 lower molecular weight carbohydrates obtained from the pyrolysis via Diels-Alder type reactions in the gas phase to produce C5-C8 cyclic ethers. The computed reaction barriers for these reactions (~25 kcal/mol) are lower than the cellulose activation or decomposition reactions (~50 kcal/mol). Cycloaddition of C5-C8 cyclo-ethers with furans can also occur in the gas phase, and the computed activation energy is similar to that of the first Diels-Alder reaction. Furfural, obtained from biomass, can be coupled with aldehydes or ketones with α-hydrogen atoms to form longer chain aldol products and these aldol products can undergo vapor phase hydrocycloaddition (activation barrier of ~20 kcal/mol) to form the precursors of C26 cyclic hydrocarbons. These thermochemical studies provide the basis for further vapor phase catalytic studies required for upgrading of furans/furfurals to longer chain hydrocarbons.

Exploring possible reaction pathways for the o-atom transfer reactions to unsaturated substrates catalyzed by a [Ni-NO2 ] ↔ [Ni-NO] redox couple using DFT methods.

Science.gov (United States)

Tsipis, Athanassios C

2017-07-15

The (nitro)(N-methyldithiocarbamato)(trimethylphospane)nickel(II), [Ni(NO 2 )(S 2 CNHMe)(PMe 3 )] complex catalyses efficiently the O-atom transfer reactions to CO and acetylene. Energetically feasible sequence of elementary steps involved in the catalytic cycle of the air oxidation of CO and acetylene are proposed promoted by the Ni(NO 2 )(S 2 CNHMe)(PMe 3 )] ↔ Ni(NO 2 )(S 2 CNHMe)(PMe 3 ) redox couple using DFT methods both in vacuum and dichloromethane solutions. The catalytic air oxidation of HC≡CH involves formation of a five-member metallacycle intermediate, via a [3 + 2] cyclo-addition reaction of HC≡CH to the Ni-N = O moiety of the Ni(NO 2 )(S 2 CNHMe)(PMe 3 )] complex, followed by a β H-atom migration toward the C α carbon atom of the coordinated acetylene and release of the oxidation product (ketene). The geometric and energetic reaction profile for the reversible [Ni( κN1-NO 2 )(S 2 CNHMe)(PMe 3 )] ⇌ [Ni( κO,O2-ONO)(S 2 CNHMe)(PMe 3 )] linkage isomerization has also been modeled by DFT calculations. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Accurate determination of light elements by charged particle activation analysis

International Nuclear Information System (INIS)

Shikano, K.; Shigematsu, T.

1989-01-01

To develop accurate determination of light elements by CPAA, accurate and practical standardization methods and uniform chemical etching are studied based on determination of carbon in gallium arsenide using the 12 C(d,n) 13 N reaction and the following results are obtained: (1)Average stopping power method with thick target yield is useful as an accurate and practical standardization method. (2)Front surface of sample has to be etched for accurate estimate of incident energy. (3)CPAA is utilized for calibration of light element analysis by physical method. (4)Calibration factor of carbon analysis in gallium arsenide using the IR method is determined to be (9.2±0.3) x 10 15 cm -1 . (author)

Energetic change of the primary quinone in photosynthetic reaction center. Mutation, delayed fluorescence and model calculations (Theses of the Ph.D. dissertation)

International Nuclear Information System (INIS)

Rinyu, L.

2007-01-01

intensities of prompt and delayed fluorescence emitted by the primary donor of the reaction center. By use of the values of the free energy gaps, I calculated the in situ midpoint redox potential of the Q A /Q A - redox couple in the mutants and the wild type and compared these values with each other. Based on the available data of reaction center structures I gave a possible explanation to the substantial change in E m of Q A in case of mutants. The available X-ray structures of reaction center make possible to calculate the thermo- dynamic properties of the mutants with computer simulations. Using docking simulations in wild type and mutant reaction centers, I calculated the binding free energies of the quinone and semiquinone molecules to the Q A packet and estimated the midpoint redox potential of the Q A /Q A - redox couple. Additionally, by use of the free energy perturbation method, I modeled the reductions process of the primary quinone molecule in wild-type and mutant re- action centers. With the application of cardiolipin (diphosphatide-glycerol) as a model-lipid, I investigated the interaction between the reaction center protein and the lipid environment. I described how it affects to the charge-recombination process and how it influences the free energy level of the charge couple (P + Q A - ) relative to the free energy level of the excited primary donor. With the investigation of the delayed fluorescence emission of the reaction center embedded into membrane fragment (chromatophore) I gave further information about the effects of reaction center proteins and lipid membranes on the energetic properties of Q A . In addition to these studies, I characterized the complex kinetics of the decay of delayed fluorescence emitted by chromatophore and also gave a description of the new fastest kinetic component

Nonperturbative effects of energetic ions on Alfven eigenmodes

International Nuclear Information System (INIS)

Todo, Y.; Nakajima, N.; Shinohara, K.; Takechi, M.; Ishikawa, M.; Yamamoto, S.

2005-01-01

Linear properties and nonlinear evolutions of an energetic-ion driven instability in a JT-60U plasma were investigated using a simulation code for magnetohydrodynamics and energetic particles. The spatial profile of the unstable mode peaks near the plasma center where the safety factor profile is flat. The unstable mode is not a toroidal Alfven eigenmode (TAE) because the spatial profile deviates from the expected location of TAE and the spatial profile consists of a single primary harmonic m/n = 2/1 where m, n are poloidal and toroidal mode numbers. The real frequency of the unstable mode is close to the experimental starting frequency of the fast frequency sweeping mode. The simulation results demonstrate that the energetic ion orbit width and the energetic ion pressure significantly broaden radial profile of the unstable mode. For the smallest value among the investigated energetic ion orbit width, the unstable mode is localized within 20% of the minor radius. This gives an upper limit of the spatial profile width of the unstable mode which the magnetohydrodynamic effects alone can induce. For the experimental condition of the JT-60U plasma, the energetic ions broaden the spatial profile of the unstable mode by a factor of 3 compared with the smallest orbit width case. The unstable mode is primarily induced by the energetic particles. It is demonstrated that the frequency shifts both upward and downward in the nonlinear evolution at the rate close to that of the fast frequency sweeping mode. In addition to the energetic particle mode in the JT-60U plasma, an investigation of TAE in an LHD-like plasma using the simulation code for the helical coordinate system is reported. (author)

Nonperturbative effects of energetic ions on Alfven eigenmodes

International Nuclear Information System (INIS)

Todo, Y.; Nakajima, N.; Shinohara, Kouji; Takechi, Manabu; Ishikawa, Masao

2005-01-01

Linear properties and nonlinear evolutions of an energetic-ion driven instability in a JT-60U plasma were investigated using a simulation code for magnetohydrodynamics and energetic particles. The spatial profile of the unstable mode peaks near the plasma center where the safety factor profile is flat. The unstable mode is not a toroidal Alfven eigenmode (TAE) because the spatial profile deviates from the expected location of TAE and the spatial profile consists of a single primary harmonic m/n=2/1 where m, n are poloidal and toroidal mode numbers. The real frequency of the unstable mode is close to the experimental starting frequency of the fast frequency sweeping mode. The simulation results demonstrate that the energetic ion orbit width and the energetic ion pressure significantly broaden radial profile of the unstable mode. For the smallest value among the investigated energetic ion orbit width, the unstable mode is localized within 20% of the minor radius. This gives an upper limit of the spatial profile width of the unstable mode which the magnetohydrodynamic effects alone can induce. For the experimental condition of the JT-60U plasma, the energetic ions broaden the spatial profile of the unstable mode by a factor of 3 compared with the smallest orbit width case. The unstable mode is primarily induced by the energetic particles. It is demonstrated that the frequency shifts both upward and downward in the nonlinear evolution at the rate close to that of the fast frequency sweeping mode. In addition to the energetic particle mode in the JT-60U plasma, an investigation of TAE in an LHD-like plasma using the simulation code for the helical coordinate system is reported. (author)

Mesoscale simulations of shockwave energy dissipation via chemical reactions.

Science.gov (United States)

Antillon, Edwin; Strachan, Alejandro

2015-02-28

We use a particle-based mesoscale model that incorporates chemical reactions at a coarse-grained level to study the response of materials that undergo volume-reducing chemical reactions under shockwave-loading conditions. We find that such chemical reactions can attenuate the shockwave and characterize how the parameters of the chemical model affect this behavior. The simulations show that the magnitude of the volume collapse and velocity at which the chemistry propagates are critical to weaken the shock, whereas the energetics in the reactions play only a minor role. Shock loading results in transient states where the material is away from local equilibrium and, interestingly, chemical reactions can nucleate under such non-equilibrium states. Thus, the timescales for equilibration between the various degrees of freedom in the material affect the shock-induced chemistry and its ability to attenuate the propagating shock.

Ecological problems of thermonuclear energetics. Review

Energy Technology Data Exchange (ETDEWEB)

Sivintsev, Yu V

1980-01-01

A review of preliminary quantitative estimates of radiation hazard of thermonuclear reactors is presented. Main attention is given to three aspects: nonradiation effect on environment, radionuclide blow-ups at normal operation and emergency situations with their consequences. The given data testify to great radiological advantages of thermonuclear energetics as compared with the modern nuclear energetics with thermal and prospective fast reactors.

The redshift and afterglow of the extremely energetic gamma-ray burst GRB 080916C

CERN Document Server

Greiner, J.; Kruehler, T.; Kienlin, A.v.; Rau, A.; Sari, R.; Fox, Derek B.; Kawai, N.; Afonso, P.; Ajello, M.; Berger, E.; Cenko, S.B.; Cucchiara, A.; Filgas, R.; Klose, S.; Yoldas, A.Kuepue; Lichti, G.G.; Loew, S.; McBreen, S.; Nagayama, T.; Rossi, A.; Sato, S.; Szokoly, G.; Yoldas, A.; Zhang, X.-L.

2009-01-01

The detection of GeV photons from gamma-ray bursts (GRBs) has important consequences for the interpretation and modelling of these most-energetic cosmological explosions. The full exploitation of the high-energy measurements relies, however, on the accurate knowledge of the distance to the events. Here we report on the discovery of the afterglow and subsequent redshift determination of GRB 080916C, the first GRB detected by the Fermi Gamma-Ray Space Telescope with high significance detection of photons at >0.1 GeV. Observations were done with 7-channel imager GROND at the 2.2m MPI/ESO telescope, the SIRIUS instrument at the Nagoya-SAAO 1.4m telescope in South Africa, and the GMOS instrument at Gemini-S. The afterglow photometric redshift of z=4.35+-0.15, based on simultaneous 7-filter observations with the Gamma-Ray Optical and Near-infrared Detector (GROND), places GRB 080916C among the top 5% most distant GRBs, and makes it the most energetic GRB known to date. The detection of GeV photons from such a dista...

Criticality conditions of heterogeneous energetic materials under shock loading

Science.gov (United States)

Nassar, Anas; Rai, Nirmal Kumar; Sen, Oishik; Udaykumar, H. S.

2017-06-01

Shock interaction with the microstructural heterogeneities of energetic materials can lead to the formation of locally heated regions known as hot spots. These hot spots are the potential sites where chemical reaction may be initiated. However, the ability of a hot spot to initiate chemical reaction depends on its size, shape and strength (temperature). Previous study by Tarver et al. has shown that there exists a critical size and temperature for a given shape (spherical, cylindrical, and planar) of the hot spot above which reaction initiation is imminent. Tarver et al. assumed a constant temperature variation in the hot spot. However, the meso-scale simulations show that the temperature distribution within a hot spot formed from processes such as void collapse is seldom constant. Also, the shape of a hot spot can be arbitrary. This work is an attempt towards development of a critical hot spot curve which is a function of loading strength, duration and void morphology. To achieve the aforementioned goal, mesoscale simulations are conducted on porous HMX material. The process is repeated for different loading conditions and void sizes. The hot spots formed in the process are examined for criticality depending on whether they will ignite or not. The metamodel is used to obtain criticality curves and is compared with the critical hot spot curve of Tarver et al.

Determination of the energetics of the UDP-glucose pyrophosphorylase reaction by positional isotope exchange inhibition

International Nuclear Information System (INIS)

Hester, L.S.; Raushel, F.M.

1987-01-01

A method has been developed for obtaining qualitative information about enzyme-catalyzed reactions by measuring the inhibitory effects of added substrates on positional isotope exchange rates. It has been demonstrated for ordered kinetic mechanisms that an increase in the concentration of the second substrate to add to the enzyme will result in a linear increase in the ratio of the chemical and positional isotope exchange rates. The slopes and intercepts from these plots can be used to determine the partitioning ratios of binary and ternary enzyme complexes. The method has been applied to the reaction catalyzed by UDP-glucose pyrophosphorylase. A positional isotope exchange reaction was measured within oxygen-18-labeled UTP as a function of variable glucose 1-phosphate concentration in the forward reaction. In the reverse reaction, a positional isotope exchange reaction was measured within oxygen-18-labeled UDP-glucose as a function of increasing pyrophosphate concentration. The results have been interpreted to indicate that the interconversion of the ternary central complexes is fast relative to product dissociation in either direction. In the forward direction, the release of UDP-glucose is slower than the release of pyrophosphate. The release of glucose 1-phosphate is slower than the release of UTP in the reverse reaction

Segregation and redistribution of end-of-process energetic materials

International Nuclear Information System (INIS)

McCabe, R.A.; Cummins, B.; Gonzalez, M.A.

1993-03-01

A system recovering then recycling or reusing end-of-process energetic materials has been developed at the Lawrence Livermore National Laboratory (LLNL). The system promotes separating energetic materials with high potential for reuse or recycling from those that have no further value. A feature of the system is a computerized electronic bulletin board for advertising the availability of surplus and recovered energetic materials and process chemicals to LLNL researchers, and for posting energetic materials, ''want ads.'' The system was developed and implemented to promote waste minimization and pollution prevention at LLNL

Assessment of accident energetics in LMFBR core-disruptive accidents

International Nuclear Information System (INIS)

Fauske, H.K.

1977-01-01

An assessment of accident energetics in LMFBR core-disruptive accidents is given with emphasis on the generic issues of energetic recriticality and energetic fuel-coolant interaction events. Application of a few general behavior principles to the oxide-fueled system suggests that such events are highly unlikely following a postulated core meltdown event

Heliospheric Observations of Energetic Particles

Science.gov (United States)

Summerlin, Errol J.

2011-01-01

Heliospheric observations of energetic particles have shown that, on long time averages, a consistent v^-5 power-law index arises even in the absence of transient events. This implies an ubiquitous acceleration process present in the solar wind that is required to generate these power-law tails and maintain them against adiabatic losses and coulomb-collisions which will cool and thermalize the plasma respectively. Though the details of this acceleration process are being debated within the community, most agree that the energy required for these tails comes from fluctuations in the magnetic field which are damped as the energy is transferred to particles. Given this source for the tail, is it then reasonable to assume that the turbulent LISM should give rise to such a power-law tail as well? IBEX observations clearly show a power-law tail of index approximately -5 in energetic neutral atoms. The simplest explanation for the origins of these ENAs are that they are energetic ions which have charge-exchanged with a neutral atom. However, this would imply that energetic ions possess a v^-5 power-law distribution at keV energies at the source of these ENAs. If the source is presumed to be the LISM, it provides additional options for explaining the, so called, IBEX ribbon. This presentation will discuss some of these options as well as potential mechanisms for the generation of a power-law spectrum in the LISM.

Physics of energetic ions

International Nuclear Information System (INIS)

1999-01-01

Physics knowledge (theory and experiment) in energetic particles relevant to design of a reactor scale tokamak is reviewed, and projections for ITER are provided in this Chapter of the ITER Physics Basis. The review includes single particle effects such as classical alpha particle heating and toroidal field ripple loss, as well as collective instabilities that might be generated in ITER plasmas by energetic alpha particles. The overall conclusion is that fusion alpha particles are expected to provide an efficient plasma heating for ignition and sustained burn in the next step device. The major concern is localized heat loads on the plasma facing components produced by alpha particle loss, which might affect their lifetime in a tokamak reactor. (author)

Energetic particle observations at the subsolar magnetopause

Directory of Open Access Journals (Sweden)

A. A. Eccles

Full Text Available The pitch-angle distributions (PAD of energetic particles are examined as the ISEE-1 satellite crosses the Earth’s magnetopause near the subsolar point. The investigation focuses on the possible existence of a particular type of distribution that would be associated with a source of energetic particles in the high-latitude magnetosphere. PADs, demonstrating broad, persistent field-aligned fluxes filling a single hemisphere (upper/northern or lower/southern, were observed just sunward of the magnetopause current layer for an extended period of many minutes. These distributions are a direct prediction of a possible source of energetic particles located in the high altitude dayside cusp and we present five examples in detail of the three-dimensional particle distributions to demonstrate their existence. From these results, other possible causes of such PADs are examined.

Key words. Magnetospheric physics (energetic particles, precipitating; magnetopause, cusp and boundary layers; magnetospheric configuration and dynamics

Energetically resolved multiple-fluid equilibria of tokamak plasmas

International Nuclear Information System (INIS)

Hole, M J; Dennis, G

2009-01-01

In many magnetically confined fusion experiments, a significant fraction of the stored energy of the plasma resides in energetic, or non-thermal, particle populations. Despite this, most equilibrium treatments are based on MHD: a single fluid treatment which assumes a Maxwell-Boltzmann distribution function. Detailed magnetic reconstruction based on this treatment ignore the energetic complexity of the plasma and can result in model-data inconsistencies, such as thermal pressure profiles which are inconsistent with the total stored kinetic energy of the plasma. Alternatively, ad hoc corrections to the pressure profile, such as summing the energetic and thermal pressures, have poor theoretical justification. Motivated by this omission, we generalize ideal MHD one step further: we consider multiple quasi-neutral fluids, each in thermal equilibrium and each thermally insulated from each other-no population mixing occurs. Kinetically, such a model may be able to describe the ion or electron distribution function in regions of velocity phase space with a large number of particles, at the expense of more weakly populated phase space, which may have uncharacteristically high temperature and hence pressure. As magnetic equilibrium effects increase with the increase in pressure, our work constitutes an upper limit to the effect of energetic particles. When implemented into an existing solver, FLOW (Guazzotto et al 2004 Phys. Plasmas 11, 604-14), it becomes possible to qualitatively explore the impact of resolving the energetic populations on plasma equilibrium configurations in realistic geometry. Deploying the modified code, FLOW-M, on a high performance spherical torus configuration, we find that the effect of variations of the pressure, poloidal flow and toroidal flow of the energetic populations is qualitatively similar to variations in the background plasma. We also study the robustness of the equilibrium to uncertainties in the current profile and the energetic

Studies of yeast cell oxygenation and energetics by laser fluorometry of reduced nicotinamide adenine dinucleotide

Science.gov (United States)

Pan, Fu-shih; Chen, Stephen; Mintzer, Robert A.; Chen, Chin-Tu; Schumacker, Paul

1991-03-01

It is of fundamental importance for biological scientists to assess cellular energetics. Under aerobic conditions, the tricarboxylic acid cycle (TCA cycle) is coupled with the mitochondrial electron cascade pathway to provide the cell with energy. The nicotinamide adenine dinucleotide-conjugated pair (NAD and NADH) is the coenzyme in numerous important biomedical reactions which include several important dehydrogenase reactions in the TCA cycle. Based on Le Chatelier's principle, NADH will accumulate when this energy production mechanism is impaired. The relative amounts of NAD and NADH in a cell are defined as the redox state of the cell (Williamson et.al. 1967) which provides a valuable index of cellular energetics. The sum of the amounts of NAD and NADH in a cell may be assumed to be constant during a finite time; therefore, a reliable means of measuring the NADH concentration would provide us with a useful indicator of tissue viability. Traditionally, the quantities of NADH and NAD may be measured by chemical assay methods. We can avoid these tediois analyses by exploiting the significant difference between the ultraviolet absorption spectra of this redox pair. However, because of the opacity of biological samples and the interference of other biochemicals that also absorb ultraviolet radiation, measurement of NADH and NAD+ concentrations in vivo by absorption spectroscopy is not feasible.

Synthesis and Investigation of Advanced Energetic Materials Based on Bispyrazolylmethanes.

Science.gov (United States)

Fischer, Dennis; Gottfried, Jennifer L; Klapötke, Thomas M; Karaghiosoff, Konstantin; Stierstorfer, Jörg; Witkowski, Tomasz G

2016-12-23

Herein we present the preparation and characterization of three new bispyrazolyl-based energetic compounds with great potential as explosive materials. The reaction of sodium 4-amino-3,5-dinitropyrazolate (5) with dimethyl iodide yielded bis(4-amino-3,5-dinitropyrazolyl)methane (6), which is a secondary explosive with high heat resistance (T dec =310 °C). The oxidation of this compound afforded bis(3,4,5-trinitropyrazolyl)methane (7), which is a combined nitrogen- and oxygen-rich secondary explosive with very high theoretical and estimated experimental detonation performance (V det (theor)=9304 m s -1 versus V det (exp)=9910 m s -1 ) in the range of that of CL-20. Also, the thermal stability (T dec =205 °C) and sensitivities of 7 are auspicious. The reaction of 6 with in situ generated nitrous acid yielded the primary explosive bis(4-diazo-5-nitro-3-oxopyrazolyl)methane (8), which showed superior properties to those of currently used diazodinitrophenol (DDNP). © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Disposal of energetic materials by alkaline pressure hydrolysis and combined techniques

Energy Technology Data Exchange (ETDEWEB)

Bunte, G.; Krause, H.H.; Hirth, T. [Fraunhofer-Institut fuer Chemische Technologie (ICT), Pfinztal-Berghausen (Germany)

1997-07-01

Due to the reduction of armament and especially due to the German reunification we are met by objective of the diposal of energetic materials. Environmentally friendly disposal methods available for the different propellants, explosives and pyrotechnics are urgently needed. The main component of gun and rocket propellants is the energetic polymer nitrocellulose. One method to dispose nitrocellulose containing propellants is the combination of rapid chemical destruction by pressure hydrolysis and the biological degradation of the reaction mixture. The study describes the results of pressure hydrolysis of different gun and rocket propellants. Under alkaline conditions (propellant to NaOH ratio 2.3:1; reaction temperature 150 C; pressure below 30 bar) biological degradable reaction products were formed. The main products in the liquid phase were simple mono- and dicarboxylic acids. Dependent on the reaction conditions 30-50% of the nitrogen content of the propellants was transformed to nitrite and nitrate. The gaseous nitrogen containing products were N{sub 2} (16-46%), N{sub 2}O (2-23%), NO{sub x} (0-5%). Overall 40%-60% of the propellant nitrogen was transformed to gaseous products. In the solid residues a nitrogen content between 2% and 9% was found. The residues were mostly due to additives used in propellant manufacturing. In the case of nitrocellulose pressure hydrolysis below 30 bar and reaction temperature about 150 C are sufficient. (orig.) [Deutsch] Nicht zuletzt aufgrund der in den letzten Jahren erfolgten Abruestungsmassnahmen sowie auch der Wiedervereinigung beider deutscher Staaten ergab sich die Problematik der Entsorgung von energetischen Materialien. Alternativ zur Verbrennung besteht Bedarf an der Entwicklung von Entsorgungsverfahren, die eine umweltfreundliche Entsorgung von Treibladungspulvern, Raketenfesttreibstoffen oder pyrotechnischen Komponenten ermoeglichen. Eine interessante Methode zur Beseitigung von auf Nitrocellulose basierenden

Model photo reaction centers via genetic engineering

Energy Technology Data Exchange (ETDEWEB)

Zhiyu Wang; DiMagno, T.J.; Popov, M.; Norris, J.R. [Argonne National Lab., IL (United States)]|[Chicago Univ., IL (United States). Dept. of Chemistry; Chikin Chan; Fleming, G. [Chicago Univ., IL (United States). Dept. of Chemistry; Jau Tang; Hanson, D.; Schiffer, M. [Argonne National Lab., IL (United States)

1992-12-31

A series of reaction centers of Rhodococcus capsulatus isolated from a set of mutated organisms modified by site-directed mutagenesis at residues M208 and L181 are described. Changes in the amino acid at these sites affect both the energetics of the systems as well as the chemical kinetics for the initial ET event. Two empirical relations among the different mutants for the reduction potential and the ET rate are presented.

Model photo reaction centers via genetic engineering

Energy Technology Data Exchange (ETDEWEB)

Zhiyu Wang; DiMagno, T.J.; Popov, M.; Norris, J.R. (Argonne National Lab., IL (United States) Chicago Univ., IL (United States). Dept. of Chemistry); Chikin Chan; Fleming, G. (Chicago Univ., IL (United States). Dept. of Chemistry); Jau Tang; Hanson, D.; Schiffer, M. (Argonne National Lab., IL (United States))

1992-01-01

A series of reaction centers of Rhodococcus capsulatus isolated from a set of mutated organisms modified by site-directed mutagenesis at residues M208 and L181 are described. Changes in the amino acid at these sites affect both the energetics of the systems as well as the chemical kinetics for the initial ET event. Two empirical relations among the different mutants for the reduction potential and the ET rate are presented.

Balancing the Hydrogen Evolution Reaction, Surface Energetics, and Stability of Metallic MoS2 Nanosheets via Covalent Functionalization.

Science.gov (United States)

Benson, Eric E; Zhang, Hanyu; Schuman, Samuel A; Nanayakkara, Sanjini U; Bronstein, Noah D; Ferrere, Suzanne; Blackburn, Jeffrey L; Miller, Elisa M

2018-01-10

We modify the fundamental electronic properties of metallic (1T phase) nanosheets of molybdenum disulfide (MoS 2 ) through covalent chemical functionalization, and thereby directly influence the kinetics of the hydrogen evolution reaction (HER), surface energetics, and stability. Chemically exfoliated, metallic MoS 2 nanosheets are functionalized with organic phenyl rings containing electron donating or withdrawing groups. We find that MoS 2 functionalized with the most electron donating functional group (p-(CH 3 CH 2 ) 2 NPh-MoS 2 ) is the most efficient catalyst for HER in this series, with initial activity that is slightly worse compared to the pristine metallic phase of MoS 2 . The p-(CH 3 CH 2 ) 2 NPh-MoS 2 is more stable than unfunctionalized metallic MoS 2 and outperforms unfunctionalized metallic MoS 2 for continuous H 2 evolution within 10 min under the same conditions. With regards to the entire studied series, the overpotential and Tafel slope for catalytic HER are both directly correlated with the electron donating strength of the functional group. The results are consistent with a mechanism involving ground-state electron donation or withdrawal to/from the MoS 2 nanosheets, which modifies the electron transfer kinetics and catalytic activity of the MoS 2 nanosheet. The functional groups preserve the metallic nature of the MoS 2 nanosheets, inhibiting conversion to the thermodynamically stable semiconducting state (2H) when mildly annealed in a nitrogen atmosphere. We propose that the electron density and, therefore, reactivity of the MoS 2 nanosheets are controlled by the attached functional groups. Functionalizing nanosheets of MoS 2 and other transition metal dichalcogenides provides a synthetic chemical route for controlling the electronic properties and stability within the traditionally thermally unstable metallic state.

Energetic policies 2005-2030

International Nuclear Information System (INIS)

2008-01-01

This power point exhibition shows the following topics: energy analysis, production and use, supply and demand, consumption, energy sources, energetic prospective of Uruguay country, medium and long term perspectives.

Advances in magnetospheric physics, 1971--1974: energetic particles

International Nuclear Information System (INIS)

West, H.I. Jr.

1974-12-01

An account is given of energetic particle research in magnetospheric physics for the time period 1971--1974. Emphasis is on relating the various aspects of energetic particles to magnetospheric processes. 458 refs. (U.S.)

Sol-Gel Manufactured Energetic Materials

Science.gov (United States)

Simpson, Randall L.; Lee, Ronald S.; Tillotson, Thomas M.; Hrubesh, Lawrence W.; Swansiger, Rosalind W.; Fox, Glenn A.

2005-05-17

Sol-gel chemistry is used for the preparation of energetic materials (explosives, propellants and pyrotechnics) with improved homogeneity, and/or which can be cast to near-net shape, and/or made into precision molding powders. The sol-gel method is a synthetic chemical process where reactive monomers are mixed into a solution, polymerization occurs leading to a highly cross-linked three dimensional solid network resulting in a gel. The energetic materials can be incorporated during the formation of the solution or during the gel stage of the process. The composition, pore, and primary particle sizes, gel time, surface areas, and density may be tailored and controlled by the solution chemistry. The gel is then dried using supercritical extraction to produce a highly porous low density aerogel or by controlled slow evaporation to produce a xerogel. Applying stress during the extraction phase can result in high density materials. Thus, the sol-gel method can be used for precision detonator explosive manufacturing as well as producing precision explosives, propellants, and pyrotechnics, along with high power composite energetic materials.

Directed Neutron Beams From Inverse Kinematic Reactions

Science.gov (United States)

Vanhoy, J. R.; Guardala, N. A.; Glass, G. A.

2011-06-01

Kinematic focusing of an emitted fairly mono-energetic neutron beam by the use of inverse-kinematic reactions, i.e. where the projectile mass is greater than the target atom's mass, can provide for the utilization of a significant fraction of the fast neutron yield and also provide for a safer radiation environment. We examine the merit of various neutron production reactions and consider the practicalities of producing the primary beam using the suitable accelerator technologies. Preliminary progress at the NSWC-Carderock Positive Ion Accelerator Facility is described. Possible important applications for this type of neutron-based system can be both advanced medical imaging techniques and active "stand-off" interrogation of contraband items.

Accurate Determination of Tunneling-Affected Rate Coefficients: Theory Assessing Experiment.

Science.gov (United States)

Zuo, Junxiang; Xie, Changjian; Guo, Hua; Xie, Daiqian

2017-07-20

The thermal rate coefficients of a prototypical bimolecular reaction are determined on an accurate ab initio potential energy surface (PES) using ring polymer molecular dynamics (RPMD). It is shown that quantum effects such as tunneling and zero-point energy (ZPE) are of critical importance for the HCl + OH reaction at low temperatures, while the heavier deuterium substitution renders tunneling less facile in the DCl + OH reaction. The calculated RPMD rate coefficients are in excellent agreement with experimental data for the HCl + OH reaction in the entire temperature range of 200-1000 K, confirming the accuracy of the PES. On the other hand, the RPMD rate coefficients for the DCl + OH reaction agree with some, but not all, experimental values. The self-consistency of the theoretical results thus allows a quality assessment of the experimental data.

Prospective Symbiosis of Green Chemistry and Energetic Materials.

Science.gov (United States)

Kuchurov, Ilya V; Zharkov, Mikhail N; Fershtat, Leonid L; Makhova, Nina N; Zlotin, Sergey G

2017-10-23

A global increase in environmental pollution demands the development of new "cleaner" chemical processes. Among urgent improvements, the replacement of traditional hydrocarbon-derived toxic organic solvents with neoteric solvents less harmful for the environment is one of the most vital issues. As a result of the favorable combination of their unique properties, ionic liquids (ILs), dense gases, and supercritical fluids (SCFs) have gained considerable attention as suitable green chemistry media for the preparation and modification of important chemical compounds and materials. In particular, they have a significant potential in a specific and very important area of research associated with the manufacture and processing of high-energy materials (HEMs). These large-scale manufacturing processes, in which hazardous chemicals and extreme conditions are used, produce a huge amount of hard-to-dispose-of waste. Furthermore, they are risky to staff, and any improvements that would reduce the fire and explosion risks of the corresponding processes are highly desirable. In this Review, useful applications of almost nonflammable ILs, dense gases, and SCFs (first of all, CO 2 ) for nitration and other reactions used for manufacturing HEMs are considered. Recent advances in the field of energetic (oxygen-balanced and hypergolic) ILs are summarized. Significant attention is paid to the SCF-based micronization techniques, which improve the energetic performance of HEMs through an efficient control of the morphology and particle size distribution of the HEM fine particles, and to useful applications of SCFs in HEM processing that makes them less hazardous. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Accurate Quantification of Cardiovascular Biomarkers in Serum Using Protein Standard Absolute Quantification (PSAQ™) and Selected Reaction Monitoring*

Science.gov (United States)

Huillet, Céline; Adrait, Annie; Lebert, Dorothée; Picard, Guillaume; Trauchessec, Mathieu; Louwagie, Mathilde; Dupuis, Alain; Hittinger, Luc; Ghaleh, Bijan; Le Corvoisier, Philippe; Jaquinod, Michel; Garin, Jérôme; Bruley, Christophe; Brun, Virginie

2012-01-01

Development of new biomarkers needs to be significantly accelerated to improve diagnostic, prognostic, and toxicity monitoring as well as therapeutic follow-up. Biomarker evaluation is the main bottleneck in this development process. Selected Reaction Monitoring (SRM) combined with stable isotope dilution has emerged as a promising option to speed this step, particularly because of its multiplexing capacities. However, analytical variabilities because of upstream sample handling or incomplete trypsin digestion still need to be resolved. In 2007, we developed the PSAQ™ method (Protein Standard Absolute Quantification), which uses full-length isotope-labeled protein standards to quantify target proteins. In the present study we used clinically validated cardiovascular biomarkers (LDH-B, CKMB, myoglobin, and troponin I) to demonstrate that the combination of PSAQ and SRM (PSAQ-SRM) allows highly accurate biomarker quantification in serum samples. A multiplex PSAQ-SRM assay was used to quantify these biomarkers in clinical samples from myocardial infarction patients. Good correlation between PSAQ-SRM and ELISA assay results was found and demonstrated the consistency between these analytical approaches. Thus, PSAQ-SRM has the capacity to improve both accuracy and reproducibility in protein analysis. This will be a major contribution to efficient biomarker development strategies. PMID:22080464

EVALUATION OF OPPORTUNITIES OF SOLAR ENERGETICS ON THE BASIS OF ACCURATE GROUND-BASED MEASUREMENTS OF SOLAR RADIATION

Directory of Open Access Journals (Sweden)

Aculinin A.

2008-04-01

Full Text Available Expected quantity of a solar energy received by solar panel is estimated on the basis of accurate measurements of solar radiation in Kishinev. Optimal orientation of solar panels and apparent volume of the electric power generated by solar panels are determined.

Energetic materials: crystallization, characterization and insensitive plastic bonded explosives

Energy Technology Data Exchange (ETDEWEB)

Heijden, Antoine E.D.M. van der; Creyghton, Yves L.M.; Marino, Emanuela; Bouma, Richard H.B.; Scholtes, Gert J.H.G.; Duvalois, Willem [TNO Defence, Security and Safety, P. O. Box 45, 2280 AA Rijswijk (Netherlands); Roelands, Marc C.P.M. [TNO Science and Industry, P. O. Box 342, 7300 AH Apeldoorn (Netherlands)

2008-02-15

The product quality of energetic materials is predominantly determined by the crystallization process applied to produce these materials. It has been demonstrated in the past that the higher the product quality of the solid energetic ingredients, the less sensitive a plastic bonded explosive containing these energetic materials becomes. The application of submicron or nanometric energetic materials is generally considered to further decrease the sensitiveness of explosives. In order to assess the product quality of energetic materials, a range of analytical techniques is available. Recent attempts within the Reduced-sensitivity RDX Round Robin (R4) have provided the EM community a better insight into these analytical techniques and in some cases a correlation between product quality and shock initiation of plastic bonded explosives containing (RS-)RDX was identified, which would provide a possibility to discriminate between conventional and reduced sensitivity grades. (Abstract Copyright [2008], Wiley Periodicals, Inc.)

Energetic matrix of Rio de Janeiro State, Brazil - 1994/2004

International Nuclear Information System (INIS)

1996-01-01

This book has been structured into three parts and three appendices. In the first part, named Energetic matrix of Rio de Janeiro State, the most important economic and social aspects of the State and the methodology for elaboration of economic and energetic scenarios has been detailed. In the second part, an analysis of seven consumption sectors components of the energetic matrix structure ( industrial, transports, residential, commercial, energetic, agriculture and cattle-breeding, non energetic) has been performed, with the objective of providing information on the present status and future prospects of energy consumption by sectors up to 2004. Finally, in the third part, the energy supply of Rio de Janeiro State for the consumption sectors has been discussed

Running Economy from a Muscle Energetics Perspective

Directory of Open Access Journals (Sweden)

Jared R. Fletcher

2017-06-01

Full Text Available The economy of running has traditionally been quantified from the mass-specific oxygen uptake; however, because fuel substrate usage varies with exercise intensity, it is more accurate to express running economy in units of metabolic energy. Fundamentally, the understanding of the major factors that influence the energy cost of running (Erun can be obtained with this approach. Erun is determined by the energy needed for skeletal muscle contraction. Here, we approach the study of Erun from that perspective. The amount of energy needed for skeletal muscle contraction is dependent on the force, duration, shortening, shortening velocity, and length of the muscle. These factors therefore dictate the energy cost of running. It is understood that some determinants of the energy cost of running are not trainable: environmental factors, surface characteristics, and certain anthropometric features. Other factors affecting Erun are altered by training: other anthropometric features, muscle and tendon properties, and running mechanics. Here, the key features that dictate the energy cost during distance running are reviewed in the context of skeletal muscle energetics.

Energetic magnetospheric protons in the plasma depletion layer

International Nuclear Information System (INIS)

Fuselier, S.A.

1992-01-01

Interplanetary magnetic field draping against the Earth's dayside subsolar magnetopause creates a region of reduced plasma density and increased magnetic field called the plasma depletion layer. In this region, leakage of energetic ions from the Earth's magnetosphere onto magnetic field lines in the plasma depletion layer can be studied without interference from ions accelerated at the Earth's quasi-parallel bow shock. Active Magnetospheric Particle Tracer Experiment/Charge Composition Explorer (AMPTE/CCE) observations for 13 plasma depletion layer events are used to determine the characteristics of energetic protons between a few keV/e and ∼100keV/e leaked from the magnetosphere. Results indicate that the leaked proton distributions resemble those in the magnetosphere except that they have lower densities and temperatures and much higher velocities parallel (or antiparallel) and perpendicular to the magnetic field. Compared to the low-energy magnetosheath proton distributions present in the depletion layer, the leaked energetic proton distributions typically have substantially higher flow velocities along the magnetic field indicate that the leaked energetic proton distributions to contribute to the energetic proton population seen upstream and downstream from the quasi-parallel bow shock. However, their contribution is small compared to the contribution from acceleration of protons at the bow shock because the leaked proton densities are on the order of 10 times smaller than the energetic proton densities typically observed in the vicinity of the quasi-parallel bow shock

Duty-cycle and energetics of remnant radio-loud AGN

Science.gov (United States)

Turner, Ross J.

2018-05-01

Deriving the energetics of remnant and restarted active galactic nuclei (AGNs) is much more challenging than for active sources due to the complexity in accurately determining the time since the nucleus switched-off. I resolve this problem using a new approach that combines spectral ageing and dynamical models to tightly constrain the energetics and duty-cycles of dying sources. Fitting the shape of the integrated radio spectrum yields the fraction of the source age the nucleus is active; this, in addition to the flux density, source size, axis ratio, and properties of the host environment, provides a constraint on dynamical models describing the remnant radio source. This technique is used to derive the intrinsic properties of the well-studied remnant radio source B2 0924+30. This object is found to spend 50_{-12}^{+14} Myr in the active phase and a further 28_{-5}^{+6} Myr in the quiescent phase, have a jet kinetic power of 3.6_{-1.7}^{+3.0}× 10^{37} W, and a lobe magnetic field strength below equipartition at the 8σ level. The integrated spectra of restarted and intermittent radio sources are found to yield a `steep-shallow' shape when the previous outburst occurred within 100 Myr. The duty-cycle of B2 0924+30 is hence constrained to be δ < 0.15 by fitting the shortest time to the previous comparable outburst that does not appreciably modify the remnant spectrum. The time-averaged feedback energy imparted by AGNs into their host galaxy environments can in this manner be quantified.

Energetics and Vibrational Analysis of Methyl Salicylate Isomers

Science.gov (United States)

Massaro, Richard D.; Dai, Yafei; Blaisten-Barojas, Estela

2009-08-01

Energetics and vibrational analysis study of six isomers of methyl salicylate in their singlet ground state and first excited triple state is put forward in this work at the density functional theory level and large basis sets. The ketoB isomer is the lowest energy isomer, followed by its rotamer ketoA. For both ketoB and ketoA their enolized tautomers are found to be stable as well as their open forms that lack the internal hydrogen bond. The calculated vibrational spectra are in excellent agreement with IR experiments of methyl salicylate in the vapor phase. It is demonstrated that solvent effects have a weak influence on the stability of these isomers. The ionization reaction from ketoB to ketoA shows a high barrier of 0.67 eV ensuring that thermal and chemical equilibria yield systems containing mostly the ketoB isomer at normal conditions.

The formation of urea in space. I. Ion-molecule, neutral-neutral, and radical gas-phase reactions

Science.gov (United States)

Brigiano, Flavio Siro; Jeanvoine, Yannick; Largo, Antonio; Spezia, Riccardo

2018-02-01

Context. Many organic molecules have been observed in the interstellar medium thanks to advances in radioastronomy, and very recently the presence of urea was also suggested. While those molecules were observed, it is not clear what the mechanisms responsible to their formation are. In fact, if gas-phase reactions are responsible, they should occur through barrierless mechanisms (or with very low barriers). In the past, mechanisms for the formation of different organic molecules were studied, providing only in a few cases energetic conditions favorable to a synthesis at very low temperature. A particularly intriguing class of such molecules are those containing one N-C-O peptide bond, which could be a building block for the formation of biological molecules. Urea is a particular case because two nitrogen atoms are linked to the C-O moiety. Thus, motivated also by the recent tentative observation of urea, we have considered the synthetic pathways responsible to its formation. Aims: We have studied the possibility of forming urea in the gas phase via different kinds of bi-molecular reactions: ion-molecule, neutral, and radical. In particular we have focused on the activation energy of these reactions in order to find possible reactants that could be responsible for to barrierless (or very low energy) pathways. Methods: We have used very accurate, highly correlated quantum chemistry calculations to locate and characterize the reaction pathways in terms of minima and transition states connecting reactants to products. Results: Most of the reactions considered have an activation energy that is too high; but the ion-molecule reaction between NH2OHNH2OH2+ and formamide is not too high. These reactants could be responsible not only for the formation of urea but also of isocyanic acid, which is an organic molecule also observed in the interstellar medium.

Cutting and machining energetic materials with a femtosecond laser

Energy Technology Data Exchange (ETDEWEB)

Roeske, Frank; Benterou, Jerry; Lee, Ronald; Roos, Edward [Energetic Materials Center, Lawrence Livermore National Laboratory, P. O. Box 808, Livermore, CA 94550 (United States)

2003-04-01

A femtosecond (fs) laser has been used as a tool for solving many problems involving access, machining, disassembly, inspection and avoidance of undesirable hazardous waste streams in systems containing energetic materials. Because of the unique properties of the interaction of ultrashort laser pulses with matter, the femtosecond laser can be used to safely cut these energetic materials in a precise manner without creating an unacceptable waste stream. Many types of secondary high explosives (HE) and propellants have been cut with the laser for a variety of applications ranging from disassembly of aging conventional weapons (demilitarization), inspection of energetic components of aging systems to creating unique shapes of HE for purposes of initiation and detonation physics studies. Hundreds of samples of energetic materials have been cut with the fs laser without ignition and, in most cases, without changing the surface morphology of the cut surfaces. The laser has also been useful in cutting nonenergetic components in close proximity to energetic materials. (Abstract Copyright [2003], Wiley Periodicals, Inc.)

Ab Initio Study of Chemical Reactions of Cold SrF and CaF Molecules with Alkali-Metal and Alkaline-Earth-Metal Atoms: The Implications for Sympathetic Cooling.

Science.gov (United States)

Kosicki, Maciej Bartosz; Kędziera, Dariusz; Żuchowski, Piotr Szymon

2017-06-01

We investigate the energetics of the atom exchange reaction in the SrF + alkali-metal atom and CaF + alkali-metal atom systems. Such reactions are possible only for collisions of SrF and CaF with the lithium atoms, while they are energetically forbidden for other alkali-metal atoms. Specifically, we focus on SrF interacting with Li, Rb, and Sr atoms and use ab initio methods to demonstrate that the SrF + Li and SrF + Sr reactions are barrierless. We present potential energy surfaces for the interaction of the SrF molecule with the Li, Rb, and Sr atoms in their energetically lowest-lying electronic spin states. The obtained potential energy surfaces are deep and exhibit profound interaction anisotropies. We predict that the collisions of SrF molecules in the rotational or Zeeman excited states most likely have a strong inelastic character. We discuss the prospects for the sympathetic cooling of SrF and CaF molecules using ultracold alkali-metal atoms.

Characterization of polymorphic states in energetic samples of 1,3,5-trinitro-1,3,5-triazine (RDX) fabricated using drop-on-demand inkjet technology.

Science.gov (United States)

Emmons, Erik D; Farrell, Mikella E; Holthoff, Ellen L; Tripathi, Ashish; Green, Norman; Moon, Raphael P; Guicheteau, Jason A; Christesen, Steven D; Pellegrino, Paul M; Fountain, Augustus W

2012-06-01

The United States Army and the first responder community are evaluating optical detection systems for the trace detection of hazardous energetic materials. Fielded detection systems must be evaluated with the appropriate material concentrations to accurately identify the residue in theater. Trace levels of energetic materials have been observed in mutable polymorphic phases and, therefore, the systems being evaluated must be able to detect and accurately identify variant sample phases observed in spectral data. In this work, we report on the novel application of drop-on-demand technology for the fabrication of standardized trace 1,3,5-trinitro-1,3,5-triazine (RDX) samples. The drop-on-demand sample fabrication technique is compared both visually and spectrally to the more commonly used drop-and-dry technique. As the drop-on-demand technique allows for the fabrication of trace level hazard materials, concerted efforts focused on characterization of the polymorphic phase changes observed with low concentrations of RDX commonly used in drop-on-demand processing. This information is important when evaluating optical detection technologies using samples prepared with a drop-on-demand inkjet system, as the technology may be "trained" to detect the common bulk α phase of the explosive based on its spectral features but fall short in positively detecting a trace quantity of RDX (β-phase). We report the polymorphic shifts observed between α- and β-phases of this energetic material and discuss the conditions leading to the favoring of one phase over the other.

Energetic particle physics with applications in fusion and space plasmas

International Nuclear Information System (INIS)

Cheng, C.Z.

1997-01-01

Energetic particle physics is the study of the effects of energetic particles on collective electromagnetic (EM) instabilities and energetic particle transport in plasmas. Anomalously large energetic particle transport is often caused by low frequency MHD instabilities, which are driven by these energetic particles in the presence of a much denser background of thermal particles. The theory of collective energetic particle phenomena studies complex wave-particle interactions in which particle kinetic physics involving small spatial and fast temporal scales can strongly affect the MHD structure and long-time behavior of plasmas. The difficulty of modeling kinetic-MHD multiscale coupling processes stems from the disparate scales which are traditionally analyzed separately: the macroscale MHD phenomena are studied using the fluid MHD framework, while microscale kinetic phenomena are best described by complicated kinetic theories. The authors have developed a kinetic-MHD model that properly incorporates major particle kinetic effects into the MHD fluid description. For tokamak plasmas a nonvariational kinetic-MHD stability code, the NOVA-K code, has been successfully developed and applied to study problems such as the excitation of fishbone and Toroidal Alfven Eigenmodes (TAE) and the sawtooth stabilization by energetic ions in tokamaks. In space plasmas the authors have employed the kinetic-MHD model to study the energetic particle effects on the ballooning-mirror instability which explains the multisatellite observation of the stability and field-aligned structure of compressional Pc 5 waves in the magnetospheric ring current plasma

Spallation reactions: calculations

International Nuclear Information System (INIS)

Bertini, H.W.

1975-01-01

Current methods for calculating spallation reactions over various energy ranges are described and evaluated. Recent semiempirical fits to existing data will probably yield the most accurate predictions for these reactions in general. However, if the products in question have binding energies appreciably different from their isotropic neighbors and if the cross section is approximately 30 mb or larger, then the intranuclear-cascade-evaporation approach is probably better suited. (6 tables, 12 figures, 34 references) (U.S.)

Neoclassical transport of energetic beam ions in the Large Helical Device

International Nuclear Information System (INIS)

Murakami, Sadayoshi; Yamada, Hiroshi; Kaneko, Osamu

2000-01-01

The neoclassical (collisional) transport of energetic ions is investigated by the global neoclassical transport simulation in the Large Helical Device (LHD). The steady state distributions of energetic ions are evaluated assuming an energetic particle source by NBI heating (tangentally injected). Significant radial transport of energetic ions can be seen due to the radial motion of trapped particles in the velocity region below near critical velocity. Our simulation results show relatively good agreements with the experimental results of fast particle measurements in the LHD. This suggests an important role of neoclassical transport in the radial transport process of energetic ions in heliotrons. (author)

Large sodium water reaction calculations in a LMFBR steam generator

International Nuclear Information System (INIS)

Finck, P.; Lepareux, M.; Schwab, B.; Blanchet, Y.

1986-05-01

The French approach to the analysis of large and violent sodium water reactions is presented. The basis for choosing the Design Basis Accident is discussed. An energetical analysis of the physical phenomena involved stresses the specific needs for computing tools. The feature of these tools are then described, and a validation test is presented. Finally, industrial applications are described. 8 refs

Life cycles of energetic systems

International Nuclear Information System (INIS)

Adnot, Jerome; Marchio, Dominique; Riviere, Philippe; Duplessis, B.; Rabl, A.; Glachant, M.; Aggeri, F.; Benoist, A.; Teulon, H.; Daude, J.

2012-01-01

This collective publication aims at being a course for students in engineering of energetic systems, i.e. at learning how to decide to accept or discard a project, to select the most efficient system, to select the optimal system, to select the optimal combination of systems, and to classify independent systems. Thus, it presents methods to analyse system life cycle from an energetic, economic and environmental point of view, describes how to develop an approach to the eco-design of an energy consuming product, how to understand the importance of hypotheses behind abundant and often contradicting publicised results, and to be able to criticise or to put in perspective one's own analysis. The first chapters thus recall some aspects of economic calculation, introduce the assessment of investment and exploitation costs of energetic systems, describe how to assess and internalise environmental costs, present the territorial carbon assessment, discuss the use of the life cycle assessment, and address the issue of environmental management at a product scale. The second part proposes various case studies: an optimal fleet of thermal production of electric power, the eco-design of a refrigerator, the economic and environmental assessment of wind farms

Nuclear energetics all over the world

International Nuclear Information System (INIS)

Wojcik, T.

2000-01-01

The actual state and tendencies of nuclear power further development for different world regions have been presented and discussed. The problem of safety of energetic nuclear reactors, radioactive waste management and related problems have been discussed in respect of regulations in different countries. The economical aspects of nuclear energetics in comparison with different fossil fuel power plants exploitation costs has been presented as well. The official state of international organizations (IAEA, WANO, HASA etc.) have been also shown in respect to subject presented

Energetic certification in Europe

International Nuclear Information System (INIS)

1998-01-01

At community level the problem of energy quality control in a building was introduced by EEC recommendation n. 93/76 in 1993. In this item are reported some notes on energetic certification in European countries [it

Energetic Particles Dynamics in Mercury's Magnetosphere

Science.gov (United States)

Walsh, Brian M.; Ryou, A.S.; Sibeck, D. G.; Alexeev, I. I.

2013-01-01

We investigate the drift paths of energetic particles in Mercury's magnetosphere by tracing their motion through a model magnetic field. Test particle simulations solving the full Lorentz force show a quasi-trapped energetic particle population that gradient and curvature drift around the planet via "Shabansky" orbits, passing though high latitudes in the compressed dayside by equatorial latitudes on the nightside. Due to their large gyroradii, energetic H+ and Na+ ions will typically collide with the planet or the magnetopause and will not be able to complete a full drift orbit. These simulations provide direct comparison for recent spacecraft measurements from MESSENGER. Mercury's offset dipole results in an asymmetric loss cone and therefore an asymmetry in particle precipitation with more particles precipitating in the southern hemisphere. Since the planet lacks an atmosphere, precipitating particles will collide directly with the surface of the planet. The incident charged particles can kick up neutrals from the surface and have implications for the formation of the exosphere and weathering of the surface

Energetic Materials Effects on Essential Soil Processes: Decomposition of Orchard Grass (Dactylis glomerata) Litter in Soil Contaminated with Energetic Materials

Science.gov (United States)

2014-02-01

availabilities of their respective food sources (bacteria and fungi ), were also unaffected-or-increasing in soil with CL-20 treatments. This is...ENERGETIC MATERIALS EFFECTS ON ESSENTIAL SOIL PROCESSES: DECOMPOSITION OF ORCHARD...GRASS (DACTYLIS GLOMERATA) LITTER IN SOIL CONTAMINATED WITH ENERGETIC MATERIALS ECBC-TR-1199 Roman G. Kuperman Ronald T. Checkai Michael Simini

Computational studies on energetic properties of nitrogen-rich ...

Indian Academy of Sciences (India)

Computational studies on energetic properties of nitrogen-rich energetic materials with ditetrazoles. LI XIAO-HONGa,b,∗ and ZHANG RUI-ZHOUa. aCollege of Physics and Engineering, Henan University of Science and Technology, Luoyang 471 003, China. bLuoyang Key Laboratory of Photoelectric Functional Materials, ...

The Energetics of Economics (Money as access to Energy)

OpenAIRE

Ternyik, Stephen I.

2013-01-01

Money is being portrayed as temporal access to energy and a new methodical approach to the energetics of the human economy is introduced.The economic evolution of world system energetics is put into the historical focus of all global monetary civilization, reaching back to Sumerian city states.This long wave energetics of human economic action clearly points to the biophysical boundaries of the globalized monetary production economy which is also based on natural law.The future perspective of...

Interaction in the large energetic companies in the Republic of Macedonia

International Nuclear Information System (INIS)

Janevski, Risto

1999-01-01

After disintegration of former power energetic system of Yugoslavia 1991, the Republic of Macedonia has faced enormous problems in the energetic field. It was necessary to realize all options in order to secure enough electric power for normal economic capacities function. In that course a direct involvement of five large companies, which represent very significant energetic subjects, will largely determine the future energetic conditions and circumstances in our country. These are the following companies: P.E. Electric Power Company Of Macedonia; OKTA Crude Oil Refinery; Heat Power Company; HEK Jugohrom; Fenimak. The paper presents the electric power consumption of these macro energetic companies during the period 1991-1998

A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics

International Nuclear Information System (INIS)

Xu, Ye; Getman, Rachel B; Shelton, William Allison Jr.; Schneider, William F

2008-01-01

As catalysis research strives toward designing structurally and functionally well-defined catalytic centers containing as few active metal atoms as possible, the importance of understanding the reactivity of small metal clusters, and in particular of systematic comparisons of reaction types and cluster sizes, has grown concomitantly. Here we report density functional theory calculations (GGA-PW91) that probe the relationship between particle size, intermediate structures, and energetics of CO and NO oxidation by molecular and atomic oxygen on Ptx clusters (x = 1-5 and 10). The preferred structures, charge distributions, vibrational spectra, and energetics are systematically examined for oxygen (O2, 2O, and O), CO, CO2, NO, and NO2, for CO/NO co-adsorbed with O2, 2O, and O, and for CO2/NO2 co-adsorbed with O. The binding energies of oxygen, CO, NO, and the oxidation products CO2 and NO2 are all markedly enhanced on Ptx compared to Pt(111), and they trend toward the Pt(111) levels as cluster size increases. Because of the strong interaction of both the reactants and products with the Ptx clusters, deep energy sinks develop on the potential energy surfaces of the respective oxidation processes, indicating worse reaction energetics than on Pt(111). Thus the smallest Pt clusters are less effective for catalyzing CO and NO oxidation in their original state than bulk Pt. Our results further suggests that oxidation by molecular O2 is thermodynamically more facile than oxidation by atomic O on Ptx. Conditions and applications in which the Ptx clusters may be effective catalysts are discussed

Special section containing papers presented at the 13th IAEA Technical Meeting on Energetic Particles in Magnetic Confinement Systems (Beijing, China, 17-20 September 2013) Special section containing papers presented at the 13th IAEA Technical Meeting on Energetic Particles in Magnetic Confinement Systems (Beijing, China, 17-20 September 2013)

Science.gov (United States)

Lin, Z.

2014-10-01

In magnetic fusion plasmas, a significant fraction of the kinetic pressure is contributed by superthermal charged particles produced by auxiliary heating (fast ions and electrons) and fusion reactions (a-particles). Since these energetic particles are often far away from thermal equilibrium due to their non-Maxwellian distribution and steep pressure gradients, the free energy can excite electromagnetic instabilities to intensity levels well above the thermal fluctuations. The resultant electromagnetic turbulence could induce large transport of energetic particles, which could reduce heating efficiency, degrade overall plasma confinement, and damage fusion devices. Therefore, understanding and predicting energetic particle confinement properties are critical to the success of burning plasma experiments such as ITER since the ignition relies on plasma self-heating by a-particles. To promote international exchanges and collaborations on energetic particle physics, the biannual conference series under the auspices of the International Atomic Energy Agency (IAEA) were help in Kyiv (1989), Aspenas (1991), Trieste (1993), Princeton (1995), JET/Abingdon (1997), Naka (1999), Gothenburg (2001), San Diego (2003), Takayama (2005), Kloster Seeon (2007), Kyiv (2009), and Austin (2011). The papers in this special section were presented at the most recent meeting, the 13th IAEA Technical Meeting on Energetic Particles in Magnetic Confinement Systems, which was hosted by the Fusion Simulation Center, Peking University, Beijing, China (17-20 September 2013). The program of the meeting consisted of 71 presentations, including 13 invited talks, 26 oral contributed talks, 30 posters, and 2 summary talks, which were selected by the International Advisory Committee (IAC). The IAC members include H. Berk, L.G. Eriksson, A. Fasoli, W. Heidbrink, Ya. Kolesnichenko, Ph. Lauber, Z. Lin, R. Nazikian, S. Pinches, S. Sharapov, K. Shinohara, K. Toi, G. Vlad, and X.T. Ding. The conference program

Observations of Energetic Particle Escape at the Magnetopause: Early Results from the MMS Energetic Ion Spectrometer (EIS)

Science.gov (United States)

Cohen, I. J.; Mauk, B. H.; Anderson, B. J.; Westlake, J. H.; Sibeck, David Gary; Giles, Barbara L.; Pollock, C. J.; Turner, D. L.; Fennell, J. F.; Blake, J. B.;

Novel investigation of enzymatic biodiesel reaction by isothermal calorimetry

DEFF Research Database (Denmark)

Søtoft, Lene Fjerbaek; Westh, Peter; Christensen, Knud V.

2010-01-01

Isothermal calorimetry (ITC) was used to investigate solvent-free enzymatic biodiesel production. The transesterification of rapeseed oil with methanol and ethanol was catalyzed by immobilized lipase Novozym 435 at 40 °C. The aim of the study was to determine reaction enthalpy for the enzymatic...... transesterification and to elucidate the mass transfer and energetic processes taking place. Based on the measured enthalpy and composition change in the system, the heat of reaction at 40 °C for the two systems was determined as −9.8 ± 0.9 kJ/mole biodiesel formed from rapeseed oil and methanol, and −9.3 ± 0.7 k...

Quinquennial National Program (1990-1994) for the Energetic Modernization

International Nuclear Information System (INIS)

1990-01-01

The Mexican Energetics Sector currently has the eighth possition regarding reserves of hydrocarbons and the sixth regarding oil production, the installed capacity in electricity matters is among the first 20 of the world. The Program established first, a general balance of the situation in which the energetics sector lays today. It also points out the strategic role that this sector holds, as well an on the solutions to the problems faced. This Program establishes the objectives pursued by the energetics sector and that are as follows: to guarantee enough supply of energetics, to strenghten the link between the energetics sector and economy, society and environmental protection, to consolidate an energetics sector that is more current and better integrated. This Program presents the proposal to tend to five priorities: productivity, saving and effective use of energy, financing of the development and expansion of the offer, to diversify sources, as well as an efficient participation in international markets. In the chapter the effort regarding supply and demand of energy, it is evident that the effort made to expand the offer must be great, facing the total demand of energy demonstrated by the figures. For 1994 this demmand is of 31 - 36 % greater to that observed in 1988. Lastly, two statistic documents are enclosed, one historic, with general pointers of the sector, and another with the basic variables for national energy balance

Precise 238U(n,2n)237U reaction cross-section measurements using the activation facility at TUNL

Science.gov (United States)

Krishichayan, Fnu; Bhike, M.; Tornow, W.

2014-09-01

Accurate neutron-induced 238U(n,2n)237U reaction data are required for many practical applications, especially in the field of nuclear energy, including advanced heavy water reactors, where 238U is used as the breeding material to regenerate the fissile material 239Pu. Precise (n,2n) cross-section measurements of 238U are underway at TUNL with mono-energetic neutrons in the 8.0 to 14.0 MeV energy range in steps of 0.25 MeV using the activation technique. After activation of the 0.5 inch diameter and 442 mg 238U foil, the activity of the 208 keV characteristic γ-line is tracked for 6 weeks with a high efficient HPGe clover detector to determine the initial activity needed for the cross-section determination. Results of the cross-section measurements, determined relative to 27Al and 197Au neutron activation monitor foils, and the comparison with theoretical models will be presented during the meeting.

Catalytic Upgrading of Biomass-Derived Compounds via C-C Coupling Reactions. Computational and Experimental Studies of Acetaldehyde and Furan Reactions in HZSM-5

Energy Technology Data Exchange (ETDEWEB)

Liu, Cong [Argonne National Lab. (ANL), Argonne, IL (United States); Evans, Tabitha J. [National Renewable Energy Lab. (NREL), Golden, CO (United States); Cheng, Lei [Argonne National Lab. (ANL), Argonne, IL (United States); Nimlos, Mark R. [National Renewable Energy Lab. (NREL), Golden, CO (United States); Mukarakate, Calvin [National Renewable Energy Lab. (NREL), Golden, CO (United States); Robichaud, David J. [National Renewable Energy Lab. (NREL), Golden, CO (United States); Assary, Rajeev S. [Argonne National Lab. (ANL), Argonne, IL (United States); Curtiss, Larry A. [Argonne National Lab. (ANL), Argonne, IL (United States)

2015-10-02

These catalytic C–C coupling and deoxygenation reactions are essential for upgrading of biomass-derived oxygenates to fuel-range hydrocarbons. Detailed understanding of mechanistic and energetic aspects of these reactions is crucial to enabling and improving the catalytic upgrading of small oxygenates to useful chemicals and fuels. Using periodic density functional theory (DFT) calculations, we have investigated the reactions of furan and acetaldehyde in an HZSM-5 zeolite catalyst, a representative system associated with the catalytic upgrading of pyrolysis vapors. Comprehensive energy profiles were computed for self-reactions (i.e., acetaldehyde coupling and furan coupling) and cross-reactions (i.e., acetaldehyde + furan) of this representative mixture. Major products proposed from the computations are further confirmed using temperature controlled mass spectra measurements. Moreover, the computational results show that furan interacts with acetaldehyde in HZSM-5 via an alkylation mechanism, which is more favorable than the self-reactions, indicating that mixing furans with aldehydes could be a promising approach to maximize effective C–C coupling and dehydration while reducing the catalyst deactivation (e.g., coke formation) from aldehyde condensation.

Stages in the energetics of baroclinic systems

Science.gov (United States)

Orlanski, Isidoro; Sheldon, John P.

1995-10-01

The results from several idealized and case studies are drawn together to form a comprehensive picture of "downstream baroclinic evolution" using local energetics. This new viewpoint offers a complementary alternative to the more conventional descriptions of cyclone development. These additional insights are made possible largely because the local energetics approach permits one to define an energy flux vector which accurately describes the direction of energy dispersion and quantifies the role of neighboring systems in local development. In this view, the development of a system's energetics is divided into three stages. In Stage 1, a pre-existing disturbance well upstream of an incipient trough loses energy via ageostrophic geopotential fluxes directed downstream through the intervening ridge, generating a new energy center there. In Stage 2, this new energy center grows vigorously, at first due to the convergence of these fluxes, and later by baroclinic conversion as well. As the center matures, it begins to export energy via geopotential fluxes to the eastern side of the trough, initiating yet another energy center. In Stage 3, this new energy center continues to grow while that on the western side of the trough decays due to a dwinding supply of energy via fluxes from the older upstream system and also as a consequence of its own export of energy downstream. As the eastern energy center matures, it exports energy further downstream, and the sequence begins anew. The USA "Blizzard of'93" is used as a new case study to test the limits to which this conceptual sequence might apply, as well as to augment the current limited set of case studies. It is shown that, despite the extraordinary magnitude of the event, the evolution of the trough associated with the Blizzard fits the conceptual picture of downstream baroclinic evolution quite well, with geopotential fluxes playing a critical rôle in three respects. First, fluxes from an old, decaying system in the

The energetic significance of cooking.

Science.gov (United States)

Carmody, Rachel N; Wrangham, Richard W

2009-10-01

While cooking has long been argued to improve the diet, the nature of the improvement has not been well defined. As a result, the evolutionary significance of cooking has variously been proposed as being substantial or relatively trivial. In this paper, we evaluate the hypothesis that an important and consistent effect of cooking food is a rise in its net energy value. The pathways by which cooking influences net energy value differ for starch, protein, and lipid, and we therefore consider plant and animal foods separately. Evidence of compromised physiological performance among individuals on raw diets supports the hypothesis that cooked diets tend to provide energy. Mechanisms contributing to energy being gained from cooking include increased digestibility of starch and protein, reduced costs of digestion for cooked versus raw meat, and reduced energetic costs of detoxification and defence against pathogens. If cooking consistently improves the energetic value of foods through such mechanisms, its evolutionary impact depends partly on the relative energetic benefits of non-thermal processing methods used prior to cooking. We suggest that if non-thermal processing methods such as pounding were used by Lower Palaeolithic Homo, they likely provided an important increase in energy gain over unprocessed raw diets. However, cooking has critical effects not easily achievable by non-thermal processing, including the relatively complete gelatinisation of starch, efficient denaturing of proteins, and killing of food borne pathogens. This means that however sophisticated the non-thermal processing methods were, cooking would have conferred incremental energetic benefits. While much remains to be discovered, we conclude that the adoption of cooking would have led to an important rise in energy availability. For this reason, we predict that cooking had substantial evolutionary significance.

Triosephosphate isomerase: energetics of the reaction catalyzed by the yeast enzyme expressed in Escherichia coli

International Nuclear Information System (INIS)

Nickbarg, E.B.; Knowles, J.R.

1988-01-01

Triosephosphate isomerase from bakers' yeast, expressed in Escherichia coli strain DF502(p12), has been purified to homogeneity. The kinetics of the reaction in each direction have been determined at pH 7.5 and 30 degrees C. Deuterium substitution at the C-2 position of substrate (R)-glyceraldehyde phosphate and at the 1-pro-R position of substrate dihydroxyacetone phosphate results in kinetic isotope effects on kcat of 1.6 and 3.4, respectively. The extent of transfer of tritium from [1(R)- 3 H]dihydroxyacetone phosphate to product (R)-glyceraldehyde phosphate during the catalyzed reaction is only 3% after 66% conversion to product, indicating that the enzymic base that mediates proton transfer is in rapid exchange with solvent protons. When the isomerase-catalyzed reaction is run in tritiated water in each direction, radioactivity is incorporated both into the remaining substrate and into the product. In the exchange-conversion experiment with dihydroxyacetone phosphate as substrate, the specific radioactivity of remaining dihydroxyacetone phosphate rises as a function of the extent of reaction with a slope of about 0.3, while the specific radioactivity of the products is 54% that of the solvent. In the reverse direction with (R)-glyceraldehyde phosphate as substrate, the specific radioactivity of the product formed is only 11% that of the solvent, while the radioactivity incorporated into the remaining substrate (R)-glyceraldehyde phosphate also rises as a function of the extent of reaction with a slope of 0.3. These results have been analyzed according to the protocol described earlier to yield the free energy profile of the reaction catalyzed by the yeast isomerase

Sawteeth stabilization by energetic trapped ions

International Nuclear Information System (INIS)

Samain, A.; Edery, D.; Garbet, X.; Roubin, J.P.

1991-01-01

The analysis of a possible stabilization of sawteeth by a population of energetic ions is performed by using the Lagrangian of the electromagnetic perturbation. It is shown that the trapped component of such a population has a small influence compared to that of the passing component. The stabilization threshold is calculated assuming a non linear regime in the q=1 resonant layer. The energetic population must create a stable tearing structure if the average curvature effect on thermal particles in the layer is small. However, this effect decreases the actual threshold

Very energetic photons at HERA

International Nuclear Information System (INIS)

Bawa, A.C.; Krawczyk, M.

1991-01-01

We show that every energetic photons in the backward direction can be produced in deep inelastic Compton scattering at HERA. Assuming a fixed energy of 9 GeV for the initial photons and 820 GeV for the protons a high rate is found for the production of final photons with a transverse momentum equal to 5 GeV/c and energy between 40 GeV and 300 GeV. These energetic photons arise mainly from the scattering of the soft gluonic constituents of the initial photon with quarks from the proton. They are produced in the backward direction in coincidence with a photon beam jet of energy ∝ 9 GeV in the forward direction. (orig.)

Study of energetic dependence of LiF TLDs for photons

International Nuclear Information System (INIS)

Cavalieri, Tassio A.; Antunes, Paula C.G.; Paiva, Fabio; Branco, Isabela S.; Sena, Michelle K.S.; Siqueira, Paulo T.D.; Yoriyaz, Helio

2015-01-01

The LiF TLDs are widely used for photon dosimetry. However, in the most case the energetic dependence of these TLDs are not taken into account. This work is a preliminary study of energetic photon dependence in LiF TLD (TLD 700, enriched with 7 Li). For this study it was utilized a methodology already used in others works that seek understand the dependence energetic of TLD. It was utilized three different X-ray spectrum and a 137 Cs source; Beyond the calculus utilized in previous works, it was built the calibration curve for each spectrum to see the difference in dosimetry that the energetic dependence could cause. (author)

Study of energetic dependence of LiF TLDs for photons

Energy Technology Data Exchange (ETDEWEB)

Cavalieri, Tassio A.; Antunes, Paula C.G.; Paiva, Fabio; Branco, Isabela S.; Sena, Michelle K.S.; Siqueira, Paulo T.D.; Yoriyaz, Helio, E-mail: tcavalieri@usp.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)

2015-07-01

The LiF TLDs are widely used for photon dosimetry. However, in the most case the energetic dependence of these TLDs are not taken into account. This work is a preliminary study of energetic photon dependence in LiF TLD (TLD 700, enriched with {sup 7}Li). For this study it was utilized a methodology already used in others works that seek understand the dependence energetic of TLD. It was utilized three different X-ray spectrum and a {sup 137}Cs source; Beyond the calculus utilized in previous works, it was built the calibration curve for each spectrum to see the difference in dosimetry that the energetic dependence could cause. (author)

Energetics Manufacturing Technology Center (EMTC)

Data.gov (United States)

Federal Laboratory Consortium — The Energetics Manufacturing Technology Center (EMTC), established in 1994 by the Office of Naval Research (ONR) Manufacturing Technology (ManTech) Program, is Navy...

Forecast of nuclear energetics

Energy Technology Data Exchange (ETDEWEB)

Sikora, W

1976-01-01

The forecast concerning the development of nuclear energetics is presented. Some information on economics of nuclear power plants is given. The nuclear fuel reserves are estimated on the background of power resources of the world. The safety and environment protection problems are mentioned.

Energetic particle pressure in intense ESP events

Science.gov (United States)

Lario, D.; Decker, R. B.; Roelof, E. C.; Viñas, A.-F.

2015-09-01

We study three intense energetic storm particle (ESP) events in which the energetic particle pressure PEP exceeded both the pressure of the background thermal plasma Pth and the pressure of the magnetic field PB. The region upstream of the interplanetary shocks associated with these events was characterized by a depression of the magnetic field strength coincident with the increase of the energetic particle intensities and, when plasma measurements were available, a depleted solar wind density. The general feature of cosmic-ray mediated shocks such as the deceleration of the upstream background medium into which the shock propagates is generally observed. However, for those shocks where plasma parameters are available, pressure balance is not maintained either upstream of or across the shock, which may result from the fact that PEP is not included in the calculation of the shock parameters.

Chemical Dynamics, Molecular Energetics, and Kinetics at the Synchrotron

International Nuclear Information System (INIS)

Leone, Stephen R.; Ahmed, Musahid; Wilson, Kevin R.

2010-01-01

Scientists at the Chemical Dynamics Beamline of the Advanced Light Source in Berkeley are continuously reinventing synchrotron investigations of physical chemistry and chemical physics with vacuum ultraviolet light. One of the unique aspects of a synchrotron for chemical physics research is the widely tunable vacuum ultraviolet light that permits threshold ionization of large molecules with minimal fragmentation. This provides novel opportunities to assess molecular energetics and reaction mechanisms, even beyond simple gas phase molecules. In this perspective, significant new directions utilizing the capabilities at the Chemical Dynamics Beamline are presented, along with an outlook for future synchrotron and free electron laser science in chemical dynamics. Among the established and emerging fields of investigations are cluster and biological molecule spectroscopy and structure, combustion flame chemistry mechanisms, radical kinetics and product isomer dynamics, aerosol heterogeneous chemistry, planetary and interstellar chemistry, and secondary neutral ion-beam desorption imaging of biological matter and materials chemistry.

Transition state theory thermal rate constants and RRKM-based branching ratios for the N((2)D) + CH(4) reaction based on multi-state and multi-reference ab initio calculations of interest for the Titan's chemistry.

Science.gov (United States)

Ouk, Chanda-Malis; Zvereva-Loëte, Natalia; Scribano, Yohann; Bussery-Honvault, Béatrice

2012-10-30

Multireference single and double configuration interaction (MRCI) calculations including Davidson (+Q) or Pople (+P) corrections have been conducted in this work for the reactants, products, and extrema of the doublet ground state potential energy surface involved in the N((2)D) + CH(4) reaction. Such highly correlated ab initio calculations are then compared with previous PMP4, CCSD(T), W1, and DFT/B3LYP studies. Large relative differences are observed in particular for the transition state in the entrance channel resolving the disagreement between previous ab initio calculations. We confirm the existence of a small but positive potential barrier (3.86 ± 0.84 kJ mol(-1) (MR-AQCC) and 3.89 kJ mol(-1) (MRCI+P)) in the entrance channel of the title reaction. The correlation is seen to change significantly the energetic position of the two minima and five saddle points of this system together with the dissociation channels but not their relative order. The influence of the electronic correlation into the energetic of the system is clearly demonstrated by the thermal rate constant evaluation and it temperature dependance by means of the transition state theory. Indeed, only MRCI values are able to reproduce the experimental rate constant of the title reaction and its behavior with temperature. Similarly, product branching ratios, evaluated by means of unimolecular RRKM theory, confirm the NH production of Umemoto et al., whereas previous works based on less accurate ab initio calculations failed. We confirm the previous findings that the N((2)D) + CH(4) reaction proceeds via an insertion-dissociation mechanism and that the dominant product channels are CH(2)NH + H and CH(3) + NH. Copyright © 2012 Wiley Periodicals, Inc.

Energetic assessment of soybean biodiesel obtainment in West ...

African Journals Online (AJOL)

SAM

2014-07-16

Jul 16, 2014 ... Energetic outputs added up to 3,003.75 MJ and energy balance was 57,132.54 MJ. ... biodiesel, the study was divided into three stages: soybean farming, ... considering energetic consumptions with labor, seeds, diesel oil, ... model MF 283(4X2 TDA), power 63.2 kW (86 cv) in the engine, board weight.

Communication: State-to-state dynamics of the Cl + H2O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal.

Science.gov (United States)

Zhao, Bin; Sun, Zhigang; Guo, Hua

2015-06-28

Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H2O → HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are analyzed and found to share many similarities both energetically and dynamically with the H + H2O → H2 + OH reaction. The strong enhancement of reactivity by the H2O stretching vibrational excitations in both reactions is attributed to the favorable energy flow into the reaction coordinate near the transition state. On the other hand, the insensitivity of the product state distributions with regard to reactant internal excitation stems apparently from the transition-state control of product energy disposal.

Communication: State-to-state dynamics of the Cl + H2O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal

International Nuclear Information System (INIS)

Zhao, Bin; Guo, Hua; Sun, Zhigang

2015-01-01

Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H 2 O → HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are analyzed and found to share many similarities both energetically and dynamically with the H + H 2 O → H 2 + OH reaction. The strong enhancement of reactivity by the H 2 O stretching vibrational excitations in both reactions is attributed to the favorable energy flow into the reaction coordinate near the transition state. On the other hand, the insensitivity of the product state distributions with regard to reactant internal excitation stems apparently from the transition-state control of product energy disposal

Resistive interchange mode destabilized by helically trapped energetic ions and its effects on energetic ions and bulk plasmas

International Nuclear Information System (INIS)

Du, X.D.; Toi, K.; Osakabe, M.

2014-10-01

A resistive interchange mode with bursting behavior and rapid frequency chirping in the range less than 10 kHz is observed for the first time in the magnetic hill region of net current-free, low beta LHD (Large Helical Device) plasmas during high power injection of perpendicular neutral beams. The mode resonates with the precession motion of helically trapped energetic beam ions, following the resonant condition. The radial mode structure is found to be very similar to that of usual pressure-driven interchange mode, of which radial displacement eigenfunction has an even function around the rational surface. This beam driven mode is excited when the beta value of helically trapped energetic ions exceed a certain threshold. The radial transport of helically trapped energetic ions induced by the mode transiently generates significant radial electric field near the plasma peripheral region. Thus generated radial electric field clearly suppresses micro turbulence and improves bulk plasma confinement, suggesting strong flow shear generation. (author)

How low can you go? An adaptive energetic framework for interpreting basal metabolic rate variation in endotherms.

Science.gov (United States)

Swanson, David L; McKechnie, Andrew E; Vézina, François

2017-12-01

Adaptive explanations for both high and low body mass-independent basal metabolic rate (BMR) in endotherms are pervasive in evolutionary physiology, but arguments implying a direct adaptive benefit of high BMR are troublesome from an energetic standpoint. Here, we argue that conclusions about the adaptive benefit of BMR need to be interpreted, first and foremost, in terms of energetics, with particular attention to physiological traits on which natural selection is directly acting. We further argue from an energetic perspective that selection should always act to reduce BMR (i.e., maintenance costs) to the lowest level possible under prevailing environmental or ecological demands, so that high BMR per se is not directly adaptive. We emphasize the argument that high BMR arises as a correlated response to direct selection on other physiological traits associated with high ecological or environmental costs, such as daily energy expenditure (DEE) or capacities for activity or thermogenesis. High BMR thus represents elevated maintenance costs required to support energetically demanding lifestyles, including living in harsh environments. BMR is generally low under conditions of relaxed selection on energy demands for high metabolic capacities (e.g., thermoregulation, activity) or conditions promoting energy conservation. Under these conditions, we argue that selection can act directly to reduce BMR. We contend that, as a general rule, BMR should always be as low as environmental or ecological conditions permit, allowing energy to be allocated for other functions. Studies addressing relative reaction norms and response times to fluctuating environmental or ecological demands for BMR, DEE, and metabolic capacities and the fitness consequences of variation in BMR and other metabolic traits are needed to better delineate organismal metabolic responses to environmental or ecological selective forces.

Streaming reversal of energetic particles in the magnetotail during a substorm

Science.gov (United States)

Lui, A. T. Y.; Williams, D. J.; Eastman, T. E.; Frank, L. A.; Akasofu, S.-I.

1984-01-01

A case of reversal in the streaming anisotropy of energetic ions and in the plasma flow observed from the IMP 8 spacecraft during a substorm on February 8, 1978 is studied in detail using measurements of energetic particles, plasma, and magnetic field. Four new features emerge when high time resolution data are examined in detail. The times of streaming reversal of energetic particles in different energy ranges do not coincide with the time of plasma flow reversal. Qualitatively different velocity distributions are observed in earthward and tailward plasma flows during the observed flow reversal intervals. Strong tailward streaming of energetic particles can be detected during northward magnetic field environments and, conversely, earthward streaming in southward field environments. During the period of tailward streaming of energetic particles, earthward streaming fluxes are occasionally detected.

Energetic Ion Loss Diagnostic for the Wendelstein 7-AS Stellarator

International Nuclear Information System (INIS)

Darrow, D. S.; Werner, A.; Weller, A.

2000-01-01

A diagnostic to measure the loss of energetic ions from the Wendelstein 7-AS (W7-AS) stellarator has been built. It is capable of measuring losses of both neutral beam ions and energetic ions arising from ion cyclotron resonant heating. The probe can measure losses of both clockwise and counterclockwise-going energetic ions simultaneously, and accepts a wide range of pitch angles in both directions. Initial measurements by the diagnostic are reported

Energetics of hydrogen bonding in proteins: a model compound study.

OpenAIRE

Habermann, S. M.; Murphy, K. P.

1996-01-01

Differences in the energetics of amide-amide and amide-hydroxyl hydrogen bonds in proteins have been explored from the effect of hydroxyl groups on the structure and dissolution energetics of a series of crystalline cyclic dipeptides. The calorimetrically determined energetics are interpreted in light of the crystal structures of the studied compounds. Our results indicate that the amide-amide and amide-hydroxyl hydrogen bonds both provide considerable enthalpic stability, but that the amide-...

Energetic and Spatial Bonding Properties from Angular Distributions of Ultraviolet Photoelectrons: Application to the GaAs(110) Surface

International Nuclear Information System (INIS)

Fadley, C.S.; Fadley, C.S.; Van Hove, M.A.

1997-01-01

Angle-resolved ultraviolet photoemission spectra are interpreted by combining the energetics and spatial properties of the contributing states. One-step calculations are in excellent agreement with new azimuthal experimental data for GaAs(110). Strong variations caused by the dispersion of the surface bands permit an accurate mapping of the electronic structure. The delocalization of the valence states is discussed analogous to photoelectron diffraction. The spatial origin of the electrons is determined, and found to be strongly energy dependent, with uv excitation probing the bonding region. copyright 1997 The American Physical Society

Theoretical Studies of Alfven Waves and Energetic Particle Physics in Fusion Plasmas

Energy Technology Data Exchange (ETDEWEB)

Chen, Liu [Univ. of California, Irvine, CA (United States)

2017-12-20

This report summarizes major theoretical findings in the linear as well as nonlinear physics of Alfvén waves and energetic particles in magnetically confined fusion plasmas. On the linear physics, a variational formulation, based on the separation of singular and regular spatial scales, for drift-Alfvén instabilities excited by energetic particles is established. This variational formulation is then applied to derive the general fishbone-like dispersion relations corresponding to the various Alfvén eigenmodes and energetic-particle modes. It is further employed to explore in depth the low-frequency Alfvén eigenmodes and demonstrate the non-perturbative nature of the energetic particles. On the nonlinear physics, new novel findings are obtained on both the nonlinear wave-wave interactions and nonlinear wave-energetic particle interactions. It is demonstrated that both the energetic particles and the fine radial mode structures could qualitatively affect the nonlinear evolution of Alfvén eigenmodes. Meanwhile, a theoretical approach based on the Dyson equation is developed to treat self-consistently the nonlinear interactions between Alfvén waves and energetic particles, and is then applied to explain simulation results of energetic-particle modes. Relevant list of journal publications on the above findings is also included.

Energetic charged particles above thunderclouds

International Nuclear Information System (INIS)

Fullekrug, Martin; Diver, Declan; Pincon, Jean-Louis; Renard, Jean-Baptiste; Phelps, Alan D.R.; Bourdon, Anne; Helling, Christiane; Blanc, Elisabeth; Honary, Farideh; Kosch, Mike; Harrison, Giles; Sauvaud, Jean-Andre; Lester, Mark; Rycroft, Michael; Kosch, Mike; Horne, Richard B.; Soula, Serge; Gaffet, Stephane

2013-01-01

The French government has committed to launch the satellite TARANIS to study transient coupling processes between the Earth's atmosphere and near-Earth space. The prime objective of TARANIS is to detect energetic charged particles and hard radiation emanating from thunderclouds. The British Nobel prize winner C. T. R. Wilson predicted lightning discharges from the top of thunderclouds into space almost a century ago. However, new experiments have only recently confirmed energetic discharge processes which transfer energy from the top of thunderclouds into the upper atmosphere and near-Earth space; they are now denoted as transient luminous events, terrestrial gamma-ray flashes and relativistic electron beams. This meeting report builds on the current state of scientific knowledge on the physics of plasmas in the laboratory and naturally occurring plasmas in the Earth's atmosphere to propose areas of future research. The report specifically reflects presentations delivered by the members of a novel Franco-British collaboration during a meeting at the French Embassy in London held in November 2011. The scientific subjects of the report tackle ionization processes leading to electrical discharge processes, observations of transient luminous events, electromagnetic emissions, energetic charged particles and their impact on the Earth's atmosphere. The importance of future research in this area for science and society, and towards spacecraft protection, is emphasized. (authors)

Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials.

Science.gov (United States)

Tsyshevsky, Roman V; Sharia, Onise; Kuklja, Maija M

2016-02-19

This review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our own first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.

1-Amine-1,2,3-triazolium salts with oxidizing anions: A new family of energetic materials with good performance

Science.gov (United States)

Zhang, Zhi-Bin; Zhang, Jian-Guo

2018-04-01

A series of 1-amino-1,2,3-triazole (ATZ) based energetic nitrogen-rich salts are prepared by using acid-base neutralization reaction (1:1 M ratio), and fully characterized. Structures of the salts are recrystallized and determined by single-crystal X-ray diffraction, which dominated by a strong hydrogen-bond influence with the densities ranging from 1.692 to 1.868 g cm-3. Thermal behaviors have characterized by using the DSC and TG-DTG technologies. The enthalpies of formation have calculated by using Gaussian 03. The detonation parameters of the salts are determined by using the K-J method, and most salts show promising detonation performances (D: 6699-8231 m s-1, P: 19.2-30.7 GPa), among which the salt of 1-amino-1,2,3-triazolium trinitrophloroglucinate has a detonation properties comparable to RDX. The sensitivities results provided the salts as insensitive energetic materials.

Experimental and theoretical study of the reaction of 2-methyl-3-buten-2-ol with Mu

International Nuclear Information System (INIS)

Robski, R.; Cormier, P.; Greenway, K.; Ghandi, K.

2009-01-01

The reaction of 2-methyl-3-buten-2-ol (MBO) with Mu was investigated for the first time. The free-radical addition products of reactions with Mu are characterized by a combination of transverse field-μSR (TF-μSR) and level crossing resonance (LCR) methods. Density functional theory calculations were also performed to obtain optimized structures of the reactants, transition states and products. The activation energies, energies of reactions and hyperfine coupling constants were calculated and used to characterize the formed radicals. Quantum calculations of the energetics of the Mu+MBO reaction in the gas-phase predicted reaction energies of -15.6 and -19.0 kcal mol -1 , with addition to the terminal carbon predicted to be favoured.

Thermal ion-molecule reactions in oxygen-containing molecules

International Nuclear Information System (INIS)

Kumakura, Minoru

1981-02-01

The energetics of ions and the thermal ion-molecule reactions in oxygen-containing molecules have been studied with a modified time-of-flight mass spectrometer. It was found that the translational energy of ion can be easily obtained from analysis of the decay curve using the time-of-flight mass spectrometer. The condensation-elimination reactions proceeded via cross- and homo-elimination mechanism in which the nature of intermediate-complex could be correlated with the nature of reactant ion. It was elucidated that behavior of poly-atomic oxygen-containing ions on the condensation-elimination reactions is considerably influenced by their oxonium ion structures having functional groups. In addition, the rate constants of the condensation-elimination reactions have affected with the energy state of reactant ion and the dipole moment and/or the polarizability of neutral molecule. It was clarified that the rate constants of the ion-molecule clustering reactions in poly-atomic oxygen-containing molecules such as cyclic ether of six member rings are very large and the cluster ions are stable owing to the large number of vibrational degree of freedom in the cluster ions. (author)

MODESTY, Statistical Reaction Cross-Sections and Particle Spectra in Decay Chain

International Nuclear Information System (INIS)

Mattes, W.

1977-01-01

1 - Nature of the physical problem solved: Code MODESTY calculates all energetically possible reaction cross sections and particle spectra within a nuclear decay chain. 2 - Method of solution: It is based on the statistical nuclear model following the method of Uhl (reference 1) where the optical model is used in the calculation of partial widths and the Blatt-Weisskopf single particle model for gamma rays

Energetic lanthanide complexes: coordination chemistry and explosives applications

International Nuclear Information System (INIS)

Manner, V W; Barker, B J; Sanders, V E; Laintz, K E; Scott, B L; Preston, D N; Sandstrom, M; Reardon, B L

2014-01-01

Metals are generally added to organic molecular explosives in a heterogeneous composite to improve overall heat and energy release. In order to avoid creating a mixture that can vary in homogeneity, energetic organic molecules can be directly bonded to high molecular weight metals, forming a single metal complex with Angstrom-scale separation between the metal and the explosive. To probe the relationship between the structural properties of metal complexes and explosive performance, a new series of energetic lanthanide complexes has been prepared using energetic ligands such as NTO (5-nitro-2,4-dihydro-1,2,4-triazole-3-one). These are the first examples of lanthanide NTO complexes where no water is coordinated to the metal, demonstrating novel control of the coordination environment. The complexes have been characterized by X-ray crystallography, NMR and IR spectroscopies, photoluminescence, and sensitivity testing. The structural and energetic properties are discussed in the context of enhanced blast effects and detection. Cheetah calculations have been performed to fine-tune physical properties, creating a systematic method for producing explosives with 'tailor made' characteristics. These new complexes will be benchmarks for further study in the field of metalized high explosives.

Exploration of the Singlet O2 Oxidation of 8-Oxoguanine by Guided-Ion Beam Scattering and Density Functional Theory: Changes of Reaction Intermediates, Energetics, and Kinetics upon Protonation/Deprotonation and Hydration.

Science.gov (United States)

Sun, Yan; Lu, Wenchao; Liu, Jianbo

2017-02-09

8-Oxo-7,8-dihydro-2'-deoxyguanosine (8-oxodGuo) is one of the most common DNA lesions resulting from reactive oxygen species and ionizing radiation, and is involved in mutagenesis, carcinogenesis, and cell death. Notably, 8-oxodGuo is more reactive toward singlet (a 1 Δ g ) O 2 than the undamaged guanosine, and the lesions arising from the secondary oxidation of 8-oxodGuo are more mutagenic. Herein the 1 O 2 oxidation of free base 8-oxoguanine (8-oxoG) was investigated at different initial conditions including protonated [8-oxoG + H] + , deprotonated [8-oxoG - H] - , and their monohydrates. Experiment was carried out on a guided-ion beam scattering tandem mass spectrometer. Measurements include the effects of collision energy (E col ) on reaction cross sections over a center-of-mass E col range from 0.1 to 0.5 eV. The aim of this study is to quantitatively probe the sensitivity of the early stage of 8-oxoG oxidation to ionization and hydration. Density functional theory and Rice-Ramsperger-Kassel-Marcus calculations were performed to identify the intermediates and the products along reaction pathways and locate accessible reaction potential energy surfaces, and to rationalize reaction outcomes from energetic and kinetic points of view. No product was observed for the reaction of [8-oxoG + H] + ·W 0,1 (W = H 2 O) because insurmountable barriers block the addition of 1 O 2 to reactant ions. Neither was [8-oxoG - H] - reactive with 1 O 2 , in this case due to the rapid decay of transient intermediates to starting reactants. However, the nonreactivity of [8-oxoG - H] - was inverted by hydration; as a result, 4,5-dioxetane of [8-oxoG - H] - was captured as the main oxidation product. Reaction cross section for [8-oxoG - H] - ·W + 1 O 2 decreases with increasing E col and becomes negligible above 0.3 eV, indicating that the reaction is exothermic and has no barriers above reactants. The contrasting oxidation behaviors of [8-oxoG + H] + ·W 0,1 and [8-oxoG - H] - ·W 0

Simulations of the atomic structure, energetics, and cross slip of screw dislocations in copper

DEFF Research Database (Denmark)

Rasmussen, Torben; Jacobsen, Karsten Wedel; Leffers, Torben

1997-01-01

Using nanoscale atomistic simulations it has been possible to address the problem of cross slip of a dissociated screw dislocation in an fee metal (Cu) by a method not suffering from the limitations imposed by elasticity theory. The focus has been on different dislocation configurations relevant...... linear-elasticity theory showing recombination or repulsion of the partials near the free surface. Such recombination at the free surface might be important in the context of cross slip because it allows the creation of the above-mentioned energetically favorable constriction alone. In addition we...... to monitor the annihilation process, thereby determining the detailed dislocation reactions during annihilation....

Biogas - energetical and environmental point of view

International Nuclear Information System (INIS)

Skele, A.; Upitis, A.; Kristapsons, M.; Goizevskis, O.; Ziemelis, I.

2003-01-01

Energy sector has been one of the most important priorities since reestablishment of independence of Latvia. The deficiency of energy resources in Latvia has created a need to assess all the possibilities to utilise all possibilities to utilise all the energy resources, including the biological ones, to motivate the trends in the development of energetic in Latvia. A huge non-utilised reserve in Latvia is methane fermentation of organic agricultural and municipal residue and sewage from food industry. The organic mass of solid and liquid waste of different origin and its energetic potential for rural region have been investigated. The work deals with an integrated system of the utilisation of agricultural waste with the anaerobic (biogas) and the thermal processes. Presently the anaerobic waste utilisation, in combination with the production of biogas and organic fertiliser, is considered as one of the energetically most efficient and environment-friendly ways of organic fertiliser utilisation (authors)

Interlaboratory reaction rate program. 12th progress report, November 1976-October 1979

International Nuclear Information System (INIS)

Lippincott, E.P.; McElroy, W.N.; Preston, C.C.

1980-09-01

The Interlaboratory Reaction Rate UILRR) program is establishing the capability to accurately measure neutron-induced reactions and reaction rates for reactor fuels and materials development programs. The goal for the principal fission reactions, 235 U, 238 U and 239 Pu, is an accuracy to within +- 5% at the 95% confidence level. Accurate measurement of other fission and nonfission reactions is also required, but to a lesser accuracy, between +- 5% and 10% at the 95% confidence level. A secondary program objective is improvement in knowledge of the nuclear parameters involved in the standarization of fuels and materials dosimetry measurements of neutron flux, spectra, fluence and burnup

Material interactions with the Low Earth Orbital (LEO) environment: Accurate reaction rate measurements

Science.gov (United States)

Visentine, James T.; Leger, Lubert J.

1987-01-01

To resolve uncertainties in estimated LEO atomic oxygen fluence and provide reaction product composition data for comparison to data obtained in ground-based simulation laboratories, a flight experiment has been proposed for the space shuttle which utilizes an ion-neutral mass spectrometer to obtain in-situ ambient density measurements and identify reaction products from modeled polymers exposed to the atomic oxygen environment. An overview of this experiment is presented and the methodology of calibrating the flight mass spectrometer in a neutral beam facility prior to its use on the space shuttle is established. The experiment, designated EOIM-3 (Evaluation of Oxygen Interactions with Materials, third series), will provide a reliable materials interaction data base for future spacecraft design and will furnish insight into the basic chemical mechanisms leading to atomic oxygen interactions with surfaces.

Theoretical investigation of reactions between ammonia and precursors from the ozonolysis of ethene

Energy Technology Data Exchange (ETDEWEB)

Jorgensen, Solvejg, E-mail: solvejg@kemi.ku.dk [Copenhagen Center of Atmospheric Research, Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen O (Denmark); Gross, Allan, E-mail: agr@dmi.dk [Research Department, Danish Meteorological Institute, Lyngbyvej 100, DK-2100 Copenhagen O (Denmark)

2009-07-30

The reaction mechanisms between ammonia and two secondary organic aerosol (SOA) precursors from ozonolysis of alkenes - namely the secondary ozonide (SOZ) and hydroxyl substituted ester (HSE) have been investigated using quantum mechanics calculations. For the reaction between ammonia and SOZ, three reaction channels were found (i) an aldehyde, a hydrogen peroxide and an imine, (ii) two aldehydes and a hydroxylamine, (iii) a hydroxyalkyl hydroperoxide and an imine. For the reaction involving the HSE the reaction products are an aldehyde, carboxylic acid and ammonia. The B3LYP method with 6-311++G(2d,2p) basis set was employed for the geometry optimisation of the stationary points. Gaussian 2 and Gaussian 3 levels of theory have been used to optimise and refine the energy. From an energetic point of view, it is concluded that the reaction between ammonia and HSE is in favour compared to the one with the SOZ.

Simulation study of accelerator based quasi-mono-energetic epithermal neutron beams for BNCT.

Science.gov (United States)

Adib, M; Habib, N; Bashter, I I; El-Mesiry, M S; Mansy, M S

2016-01-01

Filtered neutron techniques were applied to produce quasi-mono-energetic neutron beams in the energy range of 1.5-7.5 keV at the accelerator port using the generated neutron spectrum from a Li (p, n) Be reaction. A simulation study was performed to characterize the filter components and transmitted beam lines. The feature of the filtered beams is detailed in terms of optimal thickness of the primary and additive components. A computer code named "QMNB-AS" was developed to carry out the required calculations. The filtered neutron beams had high purity and intensity with low contamination from the accompanying thermal, fast neutrons and γ-rays. Copyright © 2015 Elsevier Ltd. All rights reserved.

Fermi motion versus co-operative effects in subthreshold pion and energetic gamma production

International Nuclear Information System (INIS)

Knoll, J.

1986-06-01

Various reaction mechanisms proposed to explain the production of pions at 'sub-threshold' energies and of energetic gammas are examined. They range from the nucleon-nucleon single collision mechanism to a co-operative multi-nucleon process. With a shell model prescription for the initial state energies the single collision picture cannot explain the data. The participation of many nucleons in the pion production process appears to be necessary. We present a statistical model which demands the co-operative action of several of the target and projectile nucleons in the pion production process. The formation of composite fragments alongside with the produced pion is seen to be vital to understand the experimental data within this model. (orig.)

Energetic Mapping of Ni Catalysts by Detailed Kinetic Modeling

DEFF Research Database (Denmark)

Bjørgum, Erlend; Chen, De; Bakken, Mari G.

2005-01-01

Temperature-programmed desorption (TPD) of CO has been performed on supported and unsupported nickel catalysts. The unsupported Ni catalyst consists of a Ni(14 13 13) single crystal which has been studied under ultrahigh vacuum conditions. The desorption energy for CO at low CO surface coverage...... was found to be 119 kJ/mol, and the binding energy of C to the Ni(111) surface of the crystal was 703 kJ/mol. The supported catalysts consist of nickel supported on hydrotalcite-like compounds with three different Mg2+/Al3+ ratios. The experimental results show that for the supported Ni catalysts TPD of CO...... precursor seems to result in more steplike sites, kinks, and defects for carbon monoxide dissociation. A detailed kinetic modeling of the TPO results based on elementary reaction steps has been conducted to give an energetic map of supported Ni catalysts. Experimental results from the ideal Ni surface fit...

Energetic ions and electrons and their acceleration processes in the magnetotail

International Nuclear Information System (INIS)

Scholer, M.

1984-01-01

Observations of energetic particle fluxes in the geomagnetic tail show that these particles exhibit a bursty appearance on all time scales. Often, however, the bursty appearance is merely due to multiple entries and exits of the spacecraft into and out of the plasma sheet which always contains varying fluxes of energetic particles. Observations of the suprathermal and high-energy component of the plasma sheet are discussed, and observations are presented of energetic particle bursts in the plasma sheet proper, which may be due to a locally ongoing acceleration process. Also discussed are energetic particle phenomena occurring near the edge of the plasma sheet, either during thinning or during recovery. Some recent results from the ISEE 3 deep tail mission bearing on energetic particle acceleration are presented, and the present status of the theory of particle acceleration within the magnetotail is briefly reviewed. 40 references

Recent progress of hybrid simulation for energetic particles and MHD

International Nuclear Information System (INIS)

Todo, Y.

2013-01-01

Several hybrid simulation models have been constructed to study the evolution of Alfven eigenmodes destabilized by energetic particles. Recent hybrid simulation results of energetic particle driven instabilities are presented in this paper. (J.P.N.)

Internal Transport Barrier Driven by Redistribution of Energetic Ions

International Nuclear Information System (INIS)

Wong, K.L.; Heidbrink, W.W.; Ruskov, E.; Petty, C.C.; Greenfield, C.M.; Nazikian, R.; Budny, R.

2004-01-01

Alfven instabilities excited by energetic ions are used as a means to reduce the central magnetic shear in a tokamak via redistribution of energetic ions. When the central magnetic shear is low enough, ballooning modes become stable for any plasma pressure gradient and an internal transport barrier (ITB) with a steep pressure gradient can exist. This mechanism can sustain a steady-state ITB as demonstrated by experimental data from the DIII-D tokamak. It can also produce a shear in toroidal and poloidal plasma rotation. Possible application of this technique to use the energetic alpha particles for improvement of burning plasma performance is discussed

Energetic Particles: From Sun to Heliosphere - and vice versa

Science.gov (United States)

Wimmer-Schweingruber, R. F.; Rodriguez-Pacheco, J.; Boden, S.; Boettcher, S. I.; Cernuda, I.; Dresing, N.; Drews, C.; Droege, W.; Espinosa Lara, F.; Gomez-Herrero, R.; Heber, B.; Ho, G. C.; Klassen, A.; Kulkarni, S. R.; Mann, G. J.; Martin-Garcia, C.; Mason, G. M.; Panitzsch, L.; Prieto, M.; Sanchez, S.; Terasa, C.; Eldrum, S.

2017-12-01

Energetic particles in the heliosphere can be measured at their elevated energetic status after three processes: injection, acceleration, and transport. Suprathermal seed particles have speeds well above the fast magnetosonic speed in the solar wind frame of reference and can vary from location to location and within the solar activity cycle. Acceleration sites include reconnecting current sheets in solar flares or magnetspheric boundaries, shocks in the solar corona, heliosphere and a planetary obstacles, as well as planetary magnetospheres. Once accelerated, particles are transported from the acceleration site into and through the heliosphere. Thus, by investigating properties of energetic particles such as their composition, energy spectra, pitch-angle distribution, etc. one can attempt to distinguish their origin or injection and acceleration site. This in turn allows us to better understand transport effects whose underlying microphysics is also a key ingredient in the acceleration of particles. In this presentation we will present some clear examples which link energetic particles from their observing site to their source locations. These include Jupiter electrons, singly-charged He ions from CIRs, and 3He from solar flares. We will compare these examples with the measurement capabilities of the Energetic Particle Detector (EPD) on Solar Orbiter and consider implications for the key science goal of Solar Orbiter and Solar Proble Plus - How the Sun creates and controls the heliosphere.

Reaction-diffusion systems in intracellular molecular transport and control.

Science.gov (United States)

Soh, Siowling; Byrska, Marta; Kandere-Grzybowska, Kristiana; Grzybowski, Bartosz A

2010-06-07

Chemical reactions make cells work only if the participating chemicals are delivered to desired locations in a timely and precise fashion. Most research to date has focused on active-transport mechanisms, although passive diffusion is often equally rapid and energetically less costly. Capitalizing on these advantages, cells have developed sophisticated reaction-diffusion (RD) systems that control a wide range of cellular functions-from chemotaxis and cell division, through signaling cascades and oscillations, to cell motility. These apparently diverse systems share many common features and are "wired" according to "generic" motifs such as nonlinear kinetics, autocatalysis, and feedback loops. Understanding the operation of these complex (bio)chemical systems requires the analysis of pertinent transport-kinetic equations or, at least on a qualitative level, of the characteristic times of the constituent subprocesses. Therefore, in reviewing the manifestations of cellular RD, we also describe basic theory of reaction-diffusion phenomena.

Conformational dependence of a protein kinase phosphate transfer reaction

Science.gov (United States)

Labute, Montiago; Henkelman, Graeme; Tung, Chang-Shung; Fenimore, Paul; McMahon, Ben

2007-03-01

Atomic motions and energetics for a phosphate transfer reaction catalyzed by the cAMP-dependent protein kinase have been calculated using plane-wave density functional theory, starting from structures of proteins crystallized in both the reactant conformation (RC) and the transition-state conformation (TC). In TC, we calculate that the reactants and products are nearly isoenergetic with a 20-kJ/mol barrier, whereas phosphate transfer is unfavorable by 120 kJ/mol in the RC, with an even higher barrier. Our results demonstrate that the phosphate transfer reaction occurs rapidly and reversibly in a particular conformation of the protein, and that the reaction can be gated by changes of a few tenths of an angstrom in the catalytic site [1]. [1] G.H. Henkelman, M.X. LaBute, C.-S. Tung, P.W. Fenimore, B.H. McMahon, Proc. Natl. Acad. Sci. USA vol. 102, no. 43:15347-15351 (2005).

Discussion of the Investigation Method on the Reaction Kinetics of Metallurgical Reaction Engineering

Science.gov (United States)

Du, Ruiling; Wu, Keng; Zhang, Jiazhi; Zhao, Yong

Reaction kinetics of metallurgical physical chemistry which was successfully applied in metallurgy (as ferrous metallurgy, non-ferrous metallurgy) became an important theoretical foundation for subject system of traditional metallurgy. Not only the research methods were very perfect, but also the independent structures and systems of it had been formed. One of the important tasks of metallurgical reaction engineering was the simulation of metallurgical process. And then, the mechanism of reaction process and the conversion time points of different control links should be obtained accurately. Therefore, the research methods and results of reaction kinetics in metallurgical physical chemistry were not very suitable for metallurgical reaction engineering. In order to provide the definite conditions of transmission, reaction kinetics parameters and the conversion time points of different control links for solving the transmission and reaction equations in metallurgical reaction engineering, a new method for researching kinetics mechanisms in metallurgical reaction engineering was proposed, which was named stepwise attempt method. Then the comparison of results between the two methods and the further development of stepwise attempt method were discussed in this paper. As a new research method for reaction kinetics in metallurgical reaction engineering, stepwise attempt method could not only satisfy the development of metallurgical reaction engineering, but also provide necessary guarantees for establishing its independent subject system.

High-resolution simulations of cylindrical void collapse in energetic materials: Effect of primary and secondary collapse on initiation thresholds

Science.gov (United States)

Rai, Nirmal Kumar; Schmidt, Martin J.; Udaykumar, H. S.

2017-04-01

Void collapse in energetic materials leads to hot spot formation and enhanced sensitivity. Much recent work has been directed towards simulation of collapse-generated reactive hot spots. The resolution of voids in calculations to date has varied as have the resulting predictions of hot spot intensity. Here we determine the required resolution for reliable cylindrical void collapse calculations leading to initiation of chemical reactions. High-resolution simulations of collapse provide new insights into the mechanism of hot spot generation. It is found that initiation can occur in two different modes depending on the loading intensity: Either the initiation occurs due to jet impact at the first collapse instant or it can occur at secondary lobes at the periphery of the collapsed void. A key observation is that secondary lobe collapse leads to large local temperatures that initiate reactions. This is due to a combination of a strong blast wave from the site of primary void collapse and strong colliding jets and vortical flows generated during the collapse of the secondary lobes. The secondary lobe collapse results in a significant lowering of the predicted threshold for ignition of the energetic material. The results suggest that mesoscale simulations of void fields may suffer from significant uncertainty in threshold predictions because unresolved calculations cannot capture the secondary lobe collapse phenomenon. The implications of this uncertainty for mesoscale simulations are discussed in this paper.

Energetics of glucose metabolism: a phenomenological approach to metabolic network modeling.

Science.gov (United States)

Diederichs, Frank

2010-08-12

A new formalism to describe metabolic fluxes as well as membrane transport processes was developed. The new flux equations are comparable to other phenomenological laws. Michaelis-Menten like expressions, as well as flux equations of nonequilibrium thermodynamics, can be regarded as special cases of these new equations. For metabolic network modeling, variable conductances and driving forces are required to enable pathway control and to allow a rapid response to perturbations. When applied to oxidative phosphorylation, results of simulations show that whole oxidative phosphorylation cannot be described as a two-flux-system according to nonequilibrium thermodynamics, although all coupled reactions per se fulfill the equations of this theory. Simulations show that activation of ATP-coupled load reactions plus glucose oxidation is brought about by an increase of only two different conductances: a [Ca(2+)] dependent increase of cytosolic load conductances, and an increase of phosphofructokinase conductance by [AMP], which in turn becomes increased through [ADP] generation by those load reactions. In ventricular myocytes, this feedback mechanism is sufficient to increase cellular power output and O(2) consumption several fold, without any appreciable impairment of energetic parameters. Glucose oxidation proceeds near maximal power output, since transformed input and output conductances are nearly equal, yielding an efficiency of about 0.5. This conductance matching is fulfilled also by glucose oxidation of β-cells. But, as a price for the metabolic mechanism of glucose recognition, β-cells have only a limited capability to increase their power output.

Free energy for protonation reaction in lithium-ion battery cathode materials

International Nuclear Information System (INIS)

Benedek, R.; Thackeray, M. M.; van de Walle, A.

2008-01-01

Calculations are performed of free energies for proton-for-lithium-ion exchange reactions in lithium-ion battery cathode materials. First-principles calculations are employed for the solid phases and tabulated ionization potential and hydration energy data for aqueous ions. Layered structures, spinel LiMn 2 O 4 , and olivine LiFePO 4 are considered. Protonation is most favorable energetically in layered systems, such as Li 2 MnO 3 and LiCoO 2 . Less favorable are ion-exchange in spinel LiMn 2 O 4 and LiV 3 O 8 . Unfavorable is the substitution of protons for Li in olivine LiFePO 4 , because of the large distortion of the Fe and P coordination polyhedra. The reaction free energy scales roughly linearly with the volume change in the reaction

Energetics of dislocation transformations in hcp metals

International Nuclear Information System (INIS)

Wu, Zhaoxuan; Yin, Binglun; Curtin, W.A.

2016-01-01

Dislocation core structures of hcp metals are highly complex and differ significantly among the hcp family. Some dislocations undergo unconventional transformations that have significant effects on the material plastic flow. Here, the energetics of dislocation dissociations are analyzed in a general anisotropic linear elastic theory framework for transformations in which changes in the partial Burgers vectors are small. Quantitative analyses on various transformations are made using DFT-computed stacking fault energies and partial Burgers vectors. Specifically, possible transformations of the mixed, edge, and screw 〈c+a〉 and screw 〈a〉 dislocations in 6 hcp metals (Mg, Ti, Zr, Re, Zn, Cd) are studied. Climb dissociation of mixed or edge 〈c+a〉 dislocations to the Basal plane is energetically favorable in all 6 metals and thus only limited by thermal activation. The 〈c+a〉 screw dislocation is energetically preferable on Pyramidal I for Ti, Zr, and Re, and on Pyramidal II for Zn and Cd. In Mg, the energy difference between screw 〈c+a〉 on Pyramidal I and II planes is small, suggesting relatively easy cross-slip. For the screw 〈a〉, Basal dissociation is energetically favorable in Mg, Re, Zn and Cd, while Prism dissociation is strongly favorable in Ti and Zr. Only Ti, Zr and Re show a metastable state for dissociation on the Prism plane, and the energy difference between screw 〈a〉 on the Prism and Pyramidal I planes is relatively small in all systems, suggesting relatively easy cross-slip of 〈a〉 in Ti and Zr. The elastic analysis thus provides a single framework able to capture the controlling energetics for different dissociations and slip systems in hcp metals. When the calculated energy differences are very small, the results point to the need for detailed modeling of the atomistic core structure. Moreover, the analyses rationalize broad experimental observations on dominant slip systems and dislocation behaviours, and provide

Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials

Directory of Open Access Journals (Sweden)

Roman V. Tsyshevsky

2016-02-01

Full Text Available This review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our own first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.

Experimental and theoretical study of the reaction of 2-methyl-3-buten-2-ol with Mu

Energy Technology Data Exchange (ETDEWEB)

Robski, R.; Cormier, P.; Greenway, K. [Department of Chemistry, Mount Allison University, Sackville, New Brunswick, E4L 1G8 (Canada); Ghandi, K., E-mail: kghandi@mta.c [Department of Chemistry, Mount Allison University, Sackville, New Brunswick, E4L 1G8 (Canada)

2009-04-15

The reaction of 2-methyl-3-buten-2-ol (MBO) with Mu was investigated for the first time. The free-radical addition products of reactions with Mu are characterized by a combination of transverse field-muSR (TF-muSR) and level crossing resonance (LCR) methods. Density functional theory calculations were also performed to obtain optimized structures of the reactants, transition states and products. The activation energies, energies of reactions and hyperfine coupling constants were calculated and used to characterize the formed radicals. Quantum calculations of the energetics of the Mu+MBO reaction in the gas-phase predicted reaction energies of -15.6 and -19.0 kcal mol{sup -1}, with addition to the terminal carbon predicted to be favoured.

Back-reactions, short-circuits, leaks and other energy wasteful reactions in biological electron transfer: redox tuning to survive life in O(2).

Science.gov (United States)

Rutherford, A William; Osyczka, Artur; Rappaport, Fabrice

2012-03-09

The energy-converting redox enzymes perform productive reactions efficiently despite the involvement of high energy intermediates in their catalytic cycles. This is achieved by kinetic control: with forward reactions being faster than competing, energy-wasteful reactions. This requires appropriate cofactor spacing, driving forces and reorganizational energies. These features evolved in ancestral enzymes in a low O(2) environment. When O(2) appeared, energy-converting enzymes had to deal with its troublesome chemistry. Various protective mechanisms duly evolved that are not directly related to the enzymes' principal redox roles. These protective mechanisms involve fine-tuning of reduction potentials, switching of pathways and the use of short circuits, back-reactions and side-paths, all of which compromise efficiency. This energetic loss is worth it since it minimises damage from reactive derivatives of O(2) and thus gives the organism a better chance of survival. We examine photosynthetic reaction centres, bc(1) and b(6)f complexes from this view point. In particular, the evolution of the heterodimeric PSI from its homodimeric ancestors is explained as providing a protective back-reaction pathway. This "sacrifice-of-efficiency-for-protection" concept should be generally applicable to bioenergetic enzymes in aerobic environments. Copyright © 2012 Federation of European Biochemical Societies. All rights reserved.

Analysis and verification of a prediction model of solar energetic proton events

Science.gov (United States)

Wang, J.; Zhong, Q.

2017-12-01

The solar energetic particle event can cause severe radiation damages near Earth. The alerts and summary products of the solar energetic proton events were provided by the Space Environment Prediction Center (SEPC) according to the flux of the greater than 10 MeV protons taken by GOES satellite in geosynchronous orbit. The start of a solar energetic proton event is defined as the time when the flux of the greater than 10 MeV protons equals or exceeds 10 proton flux units (pfu). In this study, a model was developed to predict the solar energetic proton events, provide the warning for the solar energetic proton events at least minutes in advance, based on both the soft X-ray flux and integral proton flux taken by GOES. The quality of the forecast model was measured against verifications of accuracy, reliability, discrimination capability, and forecast skills. The peak flux and rise time of the solar energetic proton events in the six channels, >1MeV, >5 MeV, >10 MeV, >30 MeV, >50 MeV, >100 MeV, were also simulated and analyzed.

Dual scattering foil design for poly-energetic electron beams

International Nuclear Information System (INIS)

Kainz, K K; Antolak, J A; Almond, P R; Bloch, C D; Hogstrom, K R

2005-01-01

The laser wakefield acceleration (LWFA) mechanism can accelerate electrons to energies within the 6-20 MeV range desired for therapy application. However, the energy spectrum of LWFA-generated electrons is broad, on the order of tens of MeV. Using existing laser technology, the therapeutic beam might require a significant energy spread to achieve clinically acceptable dose rates. The purpose of this work was to test the assumption that a scattering foil system designed for a mono-energetic beam would be suitable for a poly-energetic beam with a significant energy spread. Dual scattering foil systems were designed for mono-energetic beams using an existing analytical formalism based on Gaussian multiple-Coulomb scattering theory. The design criterion was to create a flat beam that would be suitable for fields up to 25 x 25 cm 2 at 100 cm from the primary scattering foil. Radial planar fluence profiles for poly-energetic beams with energy spreads ranging from 0.5 MeV to 6.5 MeV were calculated using two methods: (a) analytically by summing beam profiles for a range of mono-energetic beams through the scattering foil system, and (b) by Monte Carlo using the EGS/BEAM code. The analytic calculations facilitated fine adjustments to the foil design, and the Monte Carlo calculations enabled us to verify the results of the analytic calculation and to determine the phase-space characteristics of the broadened beam. Results showed that the flatness of the scattered beam is fairly insensitive to the width of the input energy spectrum. Also, results showed that dose calculated by the analytical and Monte Carlo methods agreed very well in the central portion of the beam. Outside the useable field area, the differences between the analytical and Monte Carlo results were small but significant, possibly due to the small angle approximation. However, these did not affect the conclusion that a scattering foil system designed for a mono-energetic beam will be suitable for a poly-energetic

Inferring repeat-protein energetics from evolutionary information.

Directory of Open Access Journals (Sweden)

Rocío Espada

2017-06-01

Full Text Available Natural protein sequences contain a record of their history. A common constraint in a given protein family is the ability to fold to specific structures, and it has been shown possible to infer the main native ensemble by analyzing covariations in extant sequences. Still, many natural proteins that fold into the same structural topology show different stabilization energies, and these are often related to their physiological behavior. We propose a description for the energetic variation given by sequence modifications in repeat proteins, systems for which the overall problem is simplified by their inherent symmetry. We explicitly account for single amino acid and pair-wise interactions and treat higher order correlations with a single term. We show that the resulting evolutionary field can be interpreted with structural detail. We trace the variations in the energetic scores of natural proteins and relate them to their experimental characterization. The resulting energetic evolutionary field allows the prediction of the folding free energy change for several mutants, and can be used to generate synthetic sequences that are statistically indistinguishable from the natural counterparts.

Reaction Cross Section Calculations in Neutron Induced Reactions and GEANT4 Simulation of Hadronic Interactions for the Reactor Moderator Material BeO

Directory of Open Access Journals (Sweden)

Veli ÇAPALI

2016-05-01

Full Text Available BeO is one of the most common moderator material for neutron moderation; due to its high density, neutron capture cross section and physical-chemical properties that provides usage at elevated temperatures. As it’s known, for various applications in the field of reactor design and neutron capture, reaction cross–section data are required. The cross–sections of (n,α, (n,2n, (n,t, (n,EL and (n,TOT reactions for 9Be and 16O nuclei have been calculated by using TALYS 1.6 Two Component Exciton model and EMPIRE 3.2 Exciton model in this study. Hadronic interactions of low energetic neutrons and generated isotopes–particles have been investigated for a situation in which BeO was used as a neutron moderator by using GEANT4, which is a powerful simulation software. In addition, energy deposition along BeO material has been obtained. Results from performed calculations were compared with the experimental nuclear reaction data exist in EXFOR.

Nuclear reactions excited by recoil protons on a nuclear reactor

International Nuclear Information System (INIS)

Mukhammedov, S.; Khaydarov, A.; Barsukova, E.G.

2006-01-01

The nuclear reactions excited by recoil protons and of the detection possibility of the various chemical elements with the use of these secondary nucleus reactions were investigated. The recoil protons are produced on a nuclear reactor in the result of (n, p) inelastic and elastic scattering interaction of fast neutrons with nuclei of hydrogen. It is well known that the share of fast neutrons in energetic spectrum of reactor's neutrons in comparison with the share of thermal neutrons is small. . Consequently, the share of recoil protons produced in the result of fast neutron interaction with nuclei of light elements, capable to cause the nuclear reactions, is also small, des, due to Coulomb barrier of nuclei the recoil protons can cause the nuclear reactions only on nuclei of light and some middle elements. Our studies show that observable yields have radio nuclides excited in the result of nuclear reactions on Li, B, O, V and Cu. Our experimental results have demonstrated that the proton activation analysis based on the application of secondary nuclear reactions is useful technique to determine large contents of various light and medium chemical elements. Detection limits for studied chemical elements are estimated better than 10 ppm

The two-proton halo nucleus {sup 17}Ne studied in high-energy nuclear breakup reactions

Energy Technology Data Exchange (ETDEWEB)

Wamers, Felix [EMMI, GSI, Darmstadt (Germany); FIAS, Frankfurt (Germany); IKP, TU Darmstadt, Darmstadt (Germany); GSI, Darmstadt (Germany); Marganiec, Justyna [IKP, TU Darmstadt, Darmstadt (Germany); EMMI, GSI, Darmstadt (Germany); GSI, Darmstadt (Germany); Aumann, Thomas [IKP, TU Darmstadt, Darmstadt (Germany); GSI, Darmstadt (Germany); Bertulani, Carlos [Texas A and M University-Commerce, Commerce (United States); Chulkov, Leonid [GSI, Darmstadt (Germany); NRC Kurchatov Institute, Moscow (Russian Federation); Heil, Michael; Simon, Haik [GSI, Darmstadt (Germany); Plag, Ralf [GSI, Darmstadt (Germany); Goethe Universitaet, Frankfurt (Germany); Savran, Deniz [EMMI, GSI, Darmstadt (Germany); FIAS, Frankfurt (Germany); Collaboration: R3B-Collaboration

2014-07-01

We report on exclusive measurements of nuclear breakup reactions of highly-energetic (500 MeV) unstable {sup 17}Ne beams impinging on light targets in an experiment at the R{sup 3}B-LAND complete-kinematics reaction setup at GSI. Focusing on the properties of beam-like {sup 15}O-p (={sup 16}F) systems produced in one-proton-removal reactions, we are presenting a comprehensive analysis of the s-/d-wave configuration mixing of the {sup 17}Ne valence-proton pair that is used to quantify its halo-nature. The results include the {sup 15}O-p relative-energy spectrum, {sup 16}F momentum distributions, and their corresponding momentum profile.

New model of chlorine-wall reaction for simulating chlorine concentration in drinking water distribution systems.

Science.gov (United States)

Fisher, Ian; Kastl, George; Sathasivan, Arumugam

2017-11-15

Accurate modelling of chlorine concentrations throughout a drinking water system needs sound mathematical descriptions of decay mechanisms in bulk water and at pipe walls. Wall-reaction rates along pipelines in three different systems were calculated from differences between field chlorine profiles and accurately modelled bulk decay. Lined pipes with sufficiently large diameters (>500 mm) and higher chlorine concentrations (>0.5 mg/L) had negligible wall-decay rates, compared with bulk-decay rates. Further downstream, wall-reaction rate consistently increased (peaking around 0.15 mg/dm 2 /h) as chlorine concentration decreased, until mass-transport to the wall was controlling wall reaction. These results contradict wall-reaction models, including those incorporated in the EPANET software, which assume wall decay is of either zero-order (constant decay rate) or first-order (wall-decay rate reduces with chlorine concentration). Instead, results are consistent with facilitation of the wall reaction by biofilm activity, rather than surficial chemical reactions. A new model of wall reaction combines the effect of biofilm activity moderated by chlorine concentration and mass-transport limitation. This wall reaction model, with an accurate bulk chlorine decay model, is essential for sufficiently accurate prediction of chlorine residuals towards the end of distribution systems and therefore control of microbial contamination. Implementing this model in EPANET-MSX (or similar) software enables the accurate chlorine modelling required for improving disinfection strategies in drinking water networks. New insight into the effect of chlorine on biofilm can also assist in controlling biofilm to maintain chlorine residuals. Copyright © 2017 Elsevier Ltd. All rights reserved.

Aligning Metabolic Pathways Exploiting Binary Relation of Reactions.

Directory of Open Access Journals (Sweden)

Yiran Huang

Full Text Available Metabolic pathway alignment has been widely used to find one-to-one and/or one-to-many reaction mappings to identify the alternative pathways that have similar functions through different sets of reactions, which has important applications in reconstructing phylogeny and understanding metabolic functions. The existing alignment methods exhaustively search reaction sets, which may become infeasible for large pathways. To address this problem, we present an effective alignment method for accurately extracting reaction mappings between two metabolic pathways. We show that connected relation between reactions can be formalized as binary relation of reactions in metabolic pathways, and the multiplications of zero-one matrices for binary relations of reactions can be accomplished in finite steps. By utilizing the multiplications of zero-one matrices for binary relation of reactions, we efficiently obtain reaction sets in a small number of steps without exhaustive search, and accurately uncover biologically relevant reaction mappings. Furthermore, we introduce a measure of topological similarity of nodes (reactions by comparing the structural similarity of the k-neighborhood subgraphs of the nodes in aligning metabolic pathways. We employ this similarity metric to improve the accuracy of the alignments. The experimental results on the KEGG database show that when compared with other state-of-the-art methods, in most cases, our method obtains better performance in the node correctness and edge correctness, and the number of the edges of the largest common connected subgraph for one-to-one reaction mappings, and the number of correct one-to-many reaction mappings. Our method is scalable in finding more reaction mappings with better biological relevance in large metabolic pathways.

Modeling Thermal Ignition of Energetic Materials

National Research Council Canada - National Science Library

Gerri, Norman J; Berning, Ellen

2004-01-01

This report documents an attempt to computationally simulate the mechanics and thermal regimes created when a threat perforates an armor envelope and comes in contact with stowed energetic material...

Characterising Complex Enzyme Reaction Data.

Directory of Open Access Journals (Sweden)

Handan Melike Dönertaş

Full Text Available 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.

Energetic adaptations persist after bariatric surgery in severely obese adolescents

Science.gov (United States)

Energetic adaptations induced by bariatric surgery have not been studied in adolescents or for extended periods postsurgery. Energetic, metabolic, and neuroendocrine responses to Roux-en-Y gastric bypass (RYGB) surgery were investigated in extremely obese adolescents. At baseline and at 1.5, 6, and...

Effect of Trapped Energetic Ions on MHD Activity in Spherical Tori

International Nuclear Information System (INIS)

White, R.B.; Kolesnichenko, Ya.I.; Lutsenko, V.V.; Marchenko, V.S.

2002-01-01

It is shown that the increase of beta (the ratio of plasma pressure to the magnetic field pressure) may change the character of the influence of trapped energetic ions on MHD stability in spherical tori. Namely, the energetic ions, which stabilize MHD modes (such as the ideal-kink mode, collisionless tearing mode, and semi-collisional tearing mode) at low beta, have a destabilizing influence at high beta unless the radial distribution of the energetic ions is very peaked

The HZE radiation problem. [highly-charged energetic galactic cosmic rays

Science.gov (United States)

Schimmerling, Walter

1990-01-01

Radiation-exposure limits have yet to be established for missions envisioned in the framework of the Space Exploration Initiative. The radiation threat outside the earth's magnetosphere encompasses protons from solar particle events and the highly charged energetic particles constituting galactic cosmic rays; radiation biology entails careful consideration of the extremely nonuniform patterns of such particles' energy deposition. The ability to project such biological consequences of exposure to energetic particles as carcinogenicity currently involves great uncertainties from: (1) different regions of space; (2) the effects of spacecraft structures; and (3) the dose-effect relationships of single traversals of energetic particles.

Wang-Landau Reaction Ensemble Method: Simulation of Weak Polyelectrolytes and General Acid-Base Reactions.

Science.gov (United States)

Landsgesell, Jonas; Holm, Christian; Smiatek, Jens

2017-02-14

We present a novel method for the study of weak polyelectrolytes and general acid-base reactions in molecular dynamics and Monte Carlo simulations. The approach combines the advantages of the reaction ensemble and the Wang-Landau sampling method. Deprotonation and protonation reactions are simulated explicitly with the help of the reaction ensemble method, while the accurate sampling of the corresponding phase space is achieved by the Wang-Landau approach. The combination of both techniques provides a sufficient statistical accuracy such that meaningful estimates for the density of states and the partition sum can be obtained. With regard to these estimates, several thermodynamic observables like the heat capacity or reaction free energies can be calculated. We demonstrate that the computation times for the calculation of titration curves with a high statistical accuracy can be significantly decreased when compared to the original reaction ensemble method. The applicability of our approach is validated by the study of weak polyelectrolytes and their thermodynamic properties.

Structural, energetic and electrical properties of boron nitride nanotubes interacting with DMMP chemical agent

Energy Technology Data Exchange (ETDEWEB)

Ganji, M. Darvish, E-mail: ganji_md@yahoo.com [Nanotechnology Research Institute, Faculty of Chemical Engineering, Babol Noshirvani University of Technology, Babol (Iran, Islamic Republic of); Gholian, M.; Mohammadzadeh, S. [Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr (Iran, Islamic Republic of)

2014-09-30

Highlights: • ab initio DFT calculations were used for interaction of DMMP with BNNTs. • Full structural optimization was performed for several possible active sites. • Electronic structure of the energetically favorable complexes was analyzed. • The stability of the most stable complex was evaluated at ambient condition. • First-principles calculations showed that DMMP is strongly bound to the small diameter BNNTs. - Abstract: The adsorption of DMMP as an intoxicating chemical warfare agent onto the boron nitride nanotube has been investigated by using density functional theory calculations. Several active sites were considered for both interacting systems and full structural optimization was performed to accurately find the energetically favorable state. It is found that DMMP molecule prefers to be adsorbed strongly on the top site above the B atom of a (5, 0) BNNT with a binding energy of about −103.24 kJ mol{sup −1} and an O–B binding distance of 1.641 Å. We have performed a comparative investigation of BNNTs with different diameters and the results indicate that the DMMP adsorption ability for the side wall of the tubes significantly decreases for higher diameters BNNTs. Furthermore, the adsorption properties of DMMP molecule onto the BNNT have been investigated using the ab initio MD simulation at room temperature. Our result showed that BNNTs facilitates the DMMP detection at ambient conditions for practical applications.

Interaction in the large energetics companies in the Republic of Macedonia (Part 3)

International Nuclear Information System (INIS)

Janevski, Risto

2000-01-01

After the disintegration of former power energetic system of Yugoslavia 1991, the Republic of Macedonia has faced enormous problems in the energetic field. It was necessary to realize all options in order to secure enough electric power for normal economic capacities function. In that course a direct involvement of five large companies, which represent very significant energetic subjects, will largely determine the future energetic conditions and circumstances in our country. These are the following companies: P.E. Electric Power Co. of Macedonia; Heat Power Co.; HEK Jugohrom; Fenimak. In this paper the energetic system of the OKTA Crude Oil Refinery from 1991-1998 is analyzed, as well as its characteristics and plans for the future development

Experimental Study of Photon Induced Reactions on 3He and 4He at Low Energies

International Nuclear Information System (INIS)

Tornow, W.

2011-01-01

Data are reported for the photodisintegration cross section of the reaction 3 He(γ, p) 2 H at ten energies between 7.0 and 16.0 MeV. Very preliminary data are presented for the reaction 4 He(γ, p) 3 H between 22.0 and 29.5 MeV in 0.5 MeV energy steps, and for the reaction 4 He(γ, n) 3 He at three energies around 28.0 MeV. High-pressure He/Xe gas scintillators served as target and detector. Our data are in better agreement with recent theoretical calculations than the majority of the existing data for all three reactions, but differ significantly from recent data taken with a mono-energetic photon beam and a time-projection chamber. (author)

Chemical dynamics in the gas phase: Time-dependent quantum mechanics of chemical reactions

Energy Technology Data Exchange (ETDEWEB)

Gray, S.K. [Argonne National Laboratory, IL (United States)

1993-12-01

A major goal of this research is to obtain an understanding of the molecular reaction dynamics of three and four atom chemical reactions using numerically accurate quantum dynamics. This work involves: (i) the development and/or improvement of accurate quantum mechanical methods for the calculation and analysis of the properties of chemical reactions (e.g., rate constants and product distributions), and (ii) the determination of accurate dynamical results for selected chemical systems, which allow one to compare directly with experiment, determine the reliability of the underlying potential energy surfaces, and test the validity of approximate theories. This research emphasizes the use of recently developed time-dependent quantum mechanical methods, i.e. wave packet methods.

Streaming reversal of energetic particles in the magnetetail during a substorm

International Nuclear Information System (INIS)

Lui, A.T.Y.; Williams, D.J.; Eastman, T.E.; Frank, L.A.; Akasofu, S.

1984-01-01

Reversal from tailward streaming to earthward streaming of energetic ions at 0.29--0.50 MeV during a substorm on February 3, 1978, is studied with measurements of energetic particles, plasma, and magnetic field from that IMP 8 spacecraft near the dusk flank of the magnetotail. Four new features emerge when high time resolution data are examined in detail. The times of reversal from tailward to earthward streaming of energetic ions and from tailward to earthward plasma flow do not coincide. Second, the velocity distribution in the tailward flowing plasma has a cresent shape, whereas the velocity distribution in the earthward flowing plasma has a crescent shape, whereas the velocity distribution in the earthward flowing plasma resembles a convecting Maxwellian. Third, tailward streaming of energetic ions is sometime detected in northward magnetic field regions and conversely, earthward streaming in southward field environments. Fourth, energetic ions scattering earthward are occasionally present in conjunction with a strong tailward streaming population in the same energy range. These new features suggest that the streaming reversal of energetic ions and the plasma flow reversal in this event are due to the spacecraft traversing different plasma regions during the substorm-associated configurational change of the plasma sheet and the magnetotail and is unrelated to the motion of an acceleration region such as an X type neutral line moving past the spacecraft

Laboratory studies of ion-molecule reactions and interstellar chemistry

International Nuclear Information System (INIS)

Koyano, Inosuke

1989-01-01

Several types of laboratory studies have been performed on ion-molecule reactions relevant to the formation of the interstellar molecules. Special emphasis is placed on the formation, structure, and reactivity of the C 3 H 3 + ions, which are believed to play a key role in interstellar chemistry. When these ions are produced by the reaction of C 3 H 4+ with C 3 H 4 in a beam-gas arrangement, their times-of-flight (TOF) show abnormally broad distributions regardless of the sources of the reactant C 3 H 4 + ion (photoionization of allene, propyne, the cyclopropene) and the nature of the neutral reactant, while all other product ions from the same reaction show sharp TOF distributions. On the other hand, all C 3 H 3 + ions produced by unimolecular decomposition of energetic C 3 H 4 + ions show sharp TOF distribution. The peculiarity of the C 3 H 3 + ions manifested in these and other experiments is discussed in conjunction with interstellar chemistry

Metal phosphonate coordination networks and frameworks as precursors of electrocatalysts for the hydrogen and oxygen evolution reactions

Science.gov (United States)

Zhang, Rui; El-Refaei, Sayed M.; Russo, Patrícia A.; Pinna, Nicola

2018-05-01

The hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) play key roles in the conversion of energy derived from renewable energy sources into chemical energy. Efficient, robust, and inexpensive electrocatalysts are necessary for driving these reactions at high rates at low overpotentials and minimize energetic losses. Recently, electrocatalysts derived from hybrid metal phosphonate compounds have shown high activity for the HER or OER. We review here the utilization of metal phosphonate coordination networks and metal-organic frameworks as precursors/templates for transition-metal phosphides, phosphates, or oxyhydroxides generated in situ in alkaline solutions, and their electrocatalytic performance in HER or OER.

Energetics, Biomechanics, and Performance in Masters' Swimmers: A Systematic Review.

Science.gov (United States)

Ferreira, Maria I; Barbosa, Tiago M; Costa, Mário J; Neiva, Henrique P; Marinho, Daniel A

2016-07-01

Ferreira, MI, Barbosa, TM, Costa, MJ, Neiva, HP, and Marinho, DA. Energetics, biomechanics, and performance in masters' swimmers: a systematic review. J Strength Cond Res 30(7): 2069-2081, 2016-This study aimed to summarize evidence on masters' swimmers energetics, biomechanics, and performance gathered in selected studies. An expanded search was conducted on 6 databases, conference proceedings, and department files. Fifteen studies were selected for further analysis. A qualitative evaluation of the studies based on the Quality Index (QI) was performed by 2 independent reviewers. The studies were thereafter classified into 3 domains according to the reported data: performance (10 studies), energetics (4 studies), and biomechanics (6 studies). The selected 15 articles included in this review presented low QI scores (mean score, 10.47 points). The biomechanics domain obtained higher QI (11.5 points), followed by energetics and performance (10.6 and 9.9 points, respectively). Stroke frequency (SF) and stroke length (SL) were both influenced by aging, although SF is more affected than SL. Propelling efficiency (ηp) decreased with age. Swimming performance declined with age. The performance declines with age having male swimmers deliver better performances than female counterparts, although this difference tends to be narrow in long-distance events. One single longitudinal study is found in the literature reporting the changes in performance over time. The remaining studies are cross-sectional designs focusing on the energetics and biomechanics. Overall, biomechanics parameters, such as SF, SL, and ηp, tend to decrease with age. This review shows the lack of a solid body of knowledge (reflected in the amount and quality of the articles published) on the changes in biomechanics, energetics, and performance of master swimmers over time. The training programs for this age-group should aim to preserve the energetics as much as possible and, concurrently, improve the

Atypical energetic particle events observed prior energetic particle enhancements associated with corotating interaction regions

Science.gov (United States)

Khabarova, Olga; Malandraki, Olga; Zank, Gary; Jackson, Bernard; Bisi, Mario; Desai, Mihir; Li, Gang; le Roux, Jakobus; Yu, Hsiu-Shan

2017-04-01

Recent studies of mechanisms of particle acceleration in the heliosphere have revealed the importance of the comprehensive analysis of stream-stream interactions as well as the heliospheric current sheet (HCS) - stream interactions that often occur in the solar wind, producing huge magnetic cavities bounded by strong current sheets. Such cavities are usually filled with small-scale magnetic islands that trap and re-accelerate energetic particles (Zank et al. ApJ, 2014, 2015; le Roux et al. ApJ, 2015, 2016; Khabarova et al. ApJ, 2015, 2016). Crossings of these regions are associated with unusual variations in the energetic particle flux up to several MeV/nuc near the Earth's orbit. These energetic particle flux enhancements called "atypical energetic particle events" (AEPEs) are not associated with standard mechanisms of particle acceleration. The analysis of multi-spacecraft measurements of energetic particle flux, plasma and the interplanetary magnetic field shows that AEPEs have a local origin as they are observed by different spacecraft with a time delay corresponding to the solar wind propagation from one spacecraft to another, which is a signature of local particle acceleration in the region embedded in expanding and rotating background solar wind. AEPEs are often observed before the arrival of corotating interaction regions (CIRs) or stream interaction regions (SIRs) to the Earth's orbit. When fast solar wind streams catch up with slow solar wind, SIRs of compressed heated plasma or more regular CIRs are created at the leading edge of the high-speed stream. Since coronal holes are often long-lived structures, the same CIR re-appears often for several consecutive solar rotations. At low heliographic latitudes, such CIRs are typically bounded by forward and reverse waves on their leading and trailing edges, respectively, that steepen into shocks at heliocentric distances beyond 1 AU. Energetic ion increases have been frequently observed in association with CIR

NATO Advanced Study Institute on Advances in Chemical Reaction Dynamics

CERN Document Server

Capellos, Christos

1986-01-01

This book contains the formal lectures and contributed papers presented at the NATO Advanced Study Institute on. the Advances in Chemical Reaction Dynamics. The meeting convened at the city of Iraklion, Crete, Greece on 25 August 1985 and continued to 7 September 1985. The material presented describes the fundamental and recent advances in experimental and theoretical aspects of, reaction dynamics. A large section is devoted to electronically excited states, ionic species, and free radicals, relevant to chemical sys­ tems. In addition recent advances in gas phase polymerization, formation of clusters, and energy release processes in energetic materials were presented. Selected papers deal with topics such as the dynamics of electric field effects in low polar solutions, high electric field perturbations and relaxation of dipole equilibria, correlation in picosecond/laser pulse scattering, and applications to fast reaction dynamics. Picosecond transient Raman spectroscopy which has been used for the elucidati...

Nuclear reactions in astrophysics

International Nuclear Information System (INIS)

Arnould, M.; Rayet, M.

1990-01-01

At all times and at all astrophysical scales, nuclear reactions have played and continue to play a key role. This concerns the energetics as well as the production of nuclides (nucleosynthesis). After a brief review of the observed composition of various objects in the universe, and especially of the solar system, the basic ingredients that are required in order to build up models for the chemical evolution of galaxies are sketched. Special attention is paid to the evaluation of the stellar yields through an overview of the important burning episodes and nucleosynthetic processes that can develop in non-exploding or exploding stars. Emphasis is put on the remaining astrophysical and nuclear physics uncertainties that hamper a clear understanding of the observed characteristics, and especially compositions, of a large variety of astrophysical objects

Radiational and energetic characteristics of diatomic molecules (data base)

International Nuclear Information System (INIS)

Kuznetsova, L.A.; Pazyuk, E.A.; Stolyarov, A.V.

1993-01-01

Data base on radiational and energetic characteristics of diatomic molecules was created. The base consists of two parts: reference system and recommended data system. The reference system contains the information about studies of radiational and energetic parameters of more than 1500 electronic states and 1700 electron transfers for ∼ 350 diatomic molecules and their ions. The base bibliography includes ∼ 3000 publications. 11 refs., 1 figs

Distorted wave method in reactions with composite particles

International Nuclear Information System (INIS)

Zelenskaya, N.S.; Teplov, I.B.

1980-01-01

The work deals with the distorbed wave method with a finite radius of interaction (DWBAFR) as applied to quantitative analysis of direct nuclear reactions with composite particles (including heavy ions) considering the reaction mechanisms other than the cluster stripping mechanism, in particular the exchange processes. The accurate equations of the distorbed-wave method in the three-body problem and the general formula dor calculating differential cross-sections of arbitrary binary reactions by DWBAFR are presented. Accurate and approximate methods allowing for finite interaction radius are discussed. Two main versions of exact account of recoil effects: separation of variables in wave functions of relative motion of particles and in interaction potentials and separation of variables in distorted waves are analysed. Given is a characteristic of the known calculated programs approximately and exactly taking account of recoil effects for direct and exchange processes [ru

Energetic cost of communication.

Science.gov (United States)

Stoddard, Philip K; Salazar, Vielka L

2011-01-15

Communication signals may be energetically expensive or inexpensive to produce, depending on the function of the signal and the competitive nature of the communication system. Males of sexually selected species may produce high-energy advertisement signals, both to enhance detectability and to signal their size and body condition. Accordingly, the proportion of the energy budget allocated to signal production ranges from almost nothing for many signals to somewhere in excess of 50% for acoustic signals in short-lived sexually selected species. Recent data from gymnotiform electric fish reveal mechanisms that regulate energy allocated to sexual advertisement signals through dynamical remodeling of the excitable membranes in the electric organ. Further, males of the short-lived sexually selected species, Brachyhypopomus gauderio, trade off among different metabolic compartments, allocating energy to signal production while reducing energy used in other metabolic functions. Female B. gauderio, by contrast, do not trade off energy between signaling and other functions. To fuel energetically expensive signal production, we expect a continuum of strategies to be adopted by animals of different life history strategies. Future studies should explore the relation between life history and energy allocation trade-offs.

Stabilized super-thermite colloids: A new generation of advanced highly energetic materials

Science.gov (United States)

Elbasuney, Sherif; Gaber Zaky, M.; Radwan, Mostafa; Mostafa, Sherif F.

2017-10-01

One of the great impetus of nanotechnology on energetic materials is the achievement of nanothermites (metal-oxide/metal) which are characterized by massive heat output. Yet, full exploitation of super-thermites in highly energetic systems has not been achieved. This manuscript reports on the sustainable fabrication of colloidal Fe2O3 and CuO nanoparticles for thermite applications. TEM micrographs demonstrated mono-dispersed Fe2O3 and CuO with an average particle size of 3 and 15 nm respectively. XRD diffractograms demonstrated highly crystalline materials. SEM micrographs demonstrated a great tendency of the developed oxides to aggregate over drying process. The effective integration and dispersion of mono-dispersed colloidal thermite particles into energetic systems are vital for enhanced performance. Aluminum is of interest as highly energetic metal fuel. In this paper, synthesized Fe2O3 and CuO nanoparticles were re-dispersed in isopropyl alcohol (IPA) with aluminum nanoparticles using ultrasonic prope homogenizer. The colloidal thermite peraticles can be intgegrated into highly energetic system for subsequent nanocomposite development. Thanks to stabilization of colloidal CuO nanoparticles in IPA which could offer intimate mixing between oxidizer and metal fuel. The stabilization mechanism of CuO in IPA was correlated to steric stabilization with solvent molecules. This approach eliminated nanoparticle drying and the re-dispersion of dry aggregates into energetic materials. This manuscript shaded the light on the real development of colloidal thermite mixtures and their integration into highly energetic systems.

Linear cascade calculations of matrix due to neutron-induced nuclear reactions

International Nuclear Information System (INIS)

Avila, Ricardo E

2000-01-01

A method is developed to calculate the total number of displacements created by energetic particles resulting from neutron-induced nuclear reactions. The method is specifically conceived to calculate the damage in lithium ceramics by the 6L i(n, α)T reaction. The damage created by any particle is related to that caused by atoms from the matrix recoiling after collision with the primary particle. An integral equation for that self-damage is solved by interactions, using the magic stopping powers of Ziegler, Biersack and Littmark. A projectile-substrate dependent Kinchin-Pease model is proposed, giving and analytic approximation to the total damage as a function of the initial particle energy (au)

Energetic constraints, size gradients, and size limits in benthic marine invertebrates.

Science.gov (United States)

Sebens, Kenneth P

2002-08-01

Populations of marine benthic organisms occupy habitats with a range of physical and biological characteristics. In the intertidal zone, energetic costs increase with temperature and aerial exposure, and prey intake increases with immersion time, generating size gradients with small individuals often found at upper limits of distribution. Wave action can have similar effects, limiting feeding time or success, although certain species benefit from wave dislodgment of their prey; this also results in gradients of size and morphology. The difference between energy intake and metabolic (and/or behavioral) costs can be used to determine an energetic optimal size for individuals in such populations. Comparisons of the energetic optimal size to the maximum predicted size based on mechanical constraints, and the ensuing mortality schedule, provides a mechanism to study and explain organism size gradients in intertidal and subtidal habitats. For species where the energetic optimal size is well below the maximum size that could persist under a certain set of wave/flow conditions, it is probable that energetic constraints dominate. When the opposite is true, populations of small individuals can dominate habitats with strong dislodgment or damage probability. When the maximum size of individuals is far below either energetic optima or mechanical limits, other sources of mortality (e.g., predation) may favor energy allocation to early reproduction rather than to continued growth. Predictions based on optimal size models have been tested for a variety of intertidal and subtidal invertebrates including sea anemones, corals, and octocorals. This paper provides a review of the optimal size concept, and employs a combination of the optimal energetic size model and life history modeling approach to explore energy allocation to growth or reproduction as the optimal size is approached.

Unifying Exchange Sensitivity in Transition-Metal Spin-State Ordering and Catalysis through Bond Valence Metrics.

Science.gov (United States)

Gani, Terry Z H; Kulik, Heather J

2017-11-14

Accurate predictions of spin-state ordering, reaction energetics, and barrier heights are critical for the computational discovery of open-shell transition-metal (TM) catalysts. Semilocal approximations in density functional theory, such as the generalized gradient approximation (GGA), suffer from delocalization error that causes them to overstabilize strongly bonded states. Descriptions of energetics and bonding are often improved by introducing a fraction of exact exchange (e.g., erroneous low-spin GGA ground states are instead correctly predicted as high-spin with a hybrid functional). The degree of spin-splitting sensitivity to exchange can be understood based on the chemical composition of the complex, but the effect of exchange on reaction energetics within a single spin state is less well-established. Across a number of model iron complexes, we observe strong exchange sensitivities of reaction barriers and energies that are of the same magnitude as those for spin splitting energies. We rationalize trends in both reaction and spin energetics by introducing a measure of delocalization, the bond valence of the metal-ligand bonds in each complex. The bond valence thus represents a simple-to-compute property that unifies understanding of exchange sensitivity for catalytic properties and spin-state ordering in TM complexes. Close agreement of the resulting per-metal-organic-bond sensitivity estimates, together with failure of alternative descriptors demonstrates the utility of the bond valence as a robust descriptor of how differences in metal-ligand delocalization produce differing relative energetics with exchange tuning. Our unified description explains the overall effect of exact exchange tuning on the paradigmatic two-state FeO + /CH 4 reaction that combines challenges of spin-state and reactivity predictions. This new descriptor-sensitivity relationship provides a path to quantifying how predictions in transition-metal complex screening are sensitive to the

Reactive Energetic Plasticizers Utilizing Cu-Free Azide-Alkyne 1,3-Dipolar Cycloaddition for In-Situ Preparation of Poly(THF-co-GAP-Based Polyurethane Energetic Binders

Directory of Open Access Journals (Sweden)

Mingyang Ma

2018-05-01

Full Text Available Reactive energetic plasticizers (REPs coupled with hydroxy-telechelic poly(glycidyl azide-co-tetrahydrofuran (PGT-based energetic polyurethane (PU binders for use in solid propellants and plastic-bonded explosives (PBXs were investigated. The generation of gem-dinitro REPs along with a terminal alkyne stemmed from a series of finely designed approaches to not only satisfy common demands as conventional energetic plasticizers, but also to prevent the migration of plasticizers. The miscibility and rheological behavior of a binary mixture of PGT/REP with various REP fractions were quantitatively determined by differential scanning calorimetry (DSC and rheometer, respectively, highlighting the promising performance of REPs in the formulation process. The kinetics on the distinct reactivity of propargyl vs. 3-butynyl species of REPs towards the azide group of the PGT prepolymer in terms of Cu-free azide-alkyne 1,3-dipolar cycloaddition (1,3-DPCA was studied by monitoring 1H nuclear magnetic resonance spectroscopy and analyzing the activation energies (Ea obtained using DSC. The thermal stability of the finally cured energetic binders with the incorporation of REPs indicated that the thermal stability of the REP/PGT-based PUs was maintained independently of the REP content. The tensile strength and modulus of the PUs increased with an increase in the REP content. In addition, the energetic performance and sensitivity of REP and REP triazole species was predicted.

Decomposition mechanisms and kinetics of novel energetic molecules BNFF-1 and ANFF-1: quantum-chemical modeling.

Science.gov (United States)

Tsyshevsky, Roman V; Kuklja, Maija M

2013-07-18

Decomposition mechanisms, activation barriers, Arrhenius parameters, and reaction kinetics of the novel explosive compounds, 3,4-bis(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole (BNFF-1), and 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole (ANFF-1) were explored by means of density functional theory with a range of functionals combined with variational transition state theory. BNFF-1 and ANFF-1 were recently suggested to be good candidates for insensitive high energy density materials. Our modeling reveals that the decomposition initiation in both BNFF-1 and ANFF-1 molecules is triggered by ring cleavage reactions while the further process is defined by a competition between two major pathways, the fast C-NO₂ homolysis and slow nitro-nitrite isomerization releasing NO. We discuss insights on design of new energetic materials with targeted properties gained from our modeling.

Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-Chemical Modeling

Directory of Open Access Journals (Sweden)

Maija M. Kuklja

2013-07-01

Full Text Available Decomposition mechanisms, activation barriers, Arrhenius parameters, and reaction kinetics of the novel explosive compounds, 3,4-bis(4-nitro-1,2,5-oxadiazol-3-yl-1,2,5-oxadiazole (BNFF-1, and 3-(4-amino-1,2,5-oxadiazol-3-yl-4-(4-nitro-1,2,5-oxadiazol-3-yl-1,2,5-oxadiazole (ANFF-1 were explored by means of density functional theory with a range of functionals combined with variational transition state theory. BNFF-1 and ANFF-1 were recently suggested to be good candidates for insensitive high energy density materials. Our modeling reveals that the decomposition initiation in both BNFF-1 and ANFF-1 molecules is triggered by ring cleavage reactions while the further process is defined by a competition between two major pathways, the fast C-NO2 homolysis and slow nitro-nitrite isomerization releasing NO. We discuss insights on design of new energetic materials with targeted properties gained from our modeling.

Formic acid hydrolysis/liquid chromatography isotope dilution mass spectrometry: An accurate method for large DNA quantification.

Science.gov (United States)

Shibayama, Sachie; Fujii, Shin-Ichiro; Inagaki, Kazumi; Yamazaki, Taichi; Takatsu, Akiko

2016-10-14

Liquid chromatography-isotope dilution mass spectrometry (LC-IDMS) with formic acid hydrolysis was established for the accurate quantification of λDNA. The over-decomposition of nucleobases in formic acid hydrolysis was restricted by optimizing the reaction temperature and the reaction time, and accurately corrected by using deoxynucleotides (dNMPs) and isotope-labeled dNMPs as the calibrator and the internal standard, respectively. The present method could quantify λDNA with an expanded uncertainty of 4.6% using 10fmol of λDNA. The analytical results obtained with the present method were validated by comparing with the results of phosphate-base quantification by inductively coupled plasma-mass spectrometry (ICP-MS). The results showed good agreement with each other. We conclude that the formic acid hydrolysis/LC-IDMS method can quantify λDNA accurately and is promising as the primary method for the certification of DNA as reference material. Copyright © 2016 Elsevier B.V. All rights reserved.

Ab initio investigation of the N2 endash HF complex: Accurate structure and energetics

International Nuclear Information System (INIS)

Woon, D.E.; Dunning, T.H. Jr.; Peterson, K.A.

1996-01-01

Augmented correlation consistent basis sets of double (aug-cc-pVDZ), triple (aug-cc-pVTZ), and modified quadruple zeta (aug-cc-pVQZ') quality have been employed to describe the N 2 endash HF potential energy surface at the Hartree endash Fock level and with single reference correlated wave functions including Mo/ller endash Plesset perturbation theory (MP2, MP3, MP4) and coupled cluster methods [CCSD, CCSD(T)]. The most accurate computed equilibrium binding energies D e are (with counterpoise correction) 810 cm -1 (MP4/aug-cc-pVQZ') and 788 cm -1 [CCSD(T)/aug-cc-pVQZ']. Estimated complete basis set limits of 814 cm -1 (MP4) and 793 cm -1 [CCSD(T)] indicate that the large basis set results are essentially converged. Harmonic frequencies and zero-point energies were determined through the aug-cc-pVTZ level. Combining the zero point energies computed at the aug-cc-pVTZ level with the equilibrium binding energies computed at the aug-cc-pVQZ' level, we predict D 0 values of 322 and 296 cm -1 , respectively, at the MP4 and CCSD(T) levels of theory. Using experimental anharmonic frequencies, on the other hand, the CCSD(T) value of D 0 is increased to 415 cm -1 , in good agreement with the experimental value recently reported by Miller and co-workers, 398±2 cm -1 . copyright 1996 American Institute of Physics

Organization of the national energetic institutions

International Nuclear Information System (INIS)

Waltenberg, D.A.M.

1983-01-01

This text broaches, in a critical pourt of view, the organization of national energetic institutions, the need of a law revision, the problem of the rising of tariff and shows the decisions of GC01 [pt

Secondary reactions as a tool to produce exotic nuclei

International Nuclear Information System (INIS)

Dufour, J.P.; Fleury, A.; Bimbot, R.

1980-01-01

The possibility of using secondary reactions as tool to produce new isotopes is considered. This question is renewed with the emergence of intense beams of energetic heavy ions in the range of 20 to 100 MeV/nucleon. Three different methods are considered. They involve either the 'in situ' production of a secondary radioactive target, which interacts with the primary beam, or the production of a radioactive secondary beam by an inverse fusion or a fragmentation process. Very heavy or very neutron deficient isotopes can be produced by these methods

Pulsations of Energetic Electron Pulsations In Association With Substorm Onset

Science.gov (United States)

Åsnes, A.; Stadsnes, J.; Bjordal, J.; Østgaard, N.; Haaland, S.; Rosenberg, T. J.; Detrick, D. L.

The Polar Ionospheric X-ray Imaging Experiment (PIXIE) is giving detailed images of the energetic electron precipitation when the POLAR satellite is near perigee over the Antarctica. In this area the PIXIE images have a spatial resolution of the order of 100 km, and a temporal resolution of 10 s can be obtained. In this paper we present the results of a study focusing on the onset and expansion of a substorm occuring on July 24, 1998. In this event we observe strong modulations of the energetic electron precipitation with period around 1 minute following substorm onset. The pulsations were restricted to a narrow magnetic local time sector in the pre-midnight region, about 0.5 hours wide, and showed movement towards higher latitudes and earlier lo- cal times. The event will be discussed in context of measurements from ground sta- tions and satellites in geosynchronous orbit. Precipitation of energetic electrons will be compared with VLF/ELF ground measurements. Features in the energetic elec- tron precipitation will be mapped to the magnetospheric equatorial plane by field line tracing.

ENERGETIC EXTREMES IN REEF FISH OCCUPYING HARSH HABITATS

DEFF Research Database (Denmark)

Steffensen, John Fleng

2009-01-01

document how relatively small changes in fin morphology has afforded some coral reef fish taxa with exceptional locomotor performance and energetic efficiency, and how this key attribute may have played a key role in the evolution and ecology of several diverse Indo-Pacific reef fish families. Using......-finned counterparts. We discuss how such differences in locomotor efficiency are pivotal to the habitat-use of these fishes, and how eco-energetic models may be used to provide new insights into spatial variations in fish demography and ecology among coral reef habitat zones....

Reaction of H2 with O2 in Excited Electronic States: Reaction Pathways and Rate Constants.

Science.gov (United States)

Pelevkin, Alexey V; Loukhovitski, Boris I; Sharipov, Alexander S

2017-12-21

Comprehensive quantum chemical analysis with the use of the multireference state-averaged complete active space self-consistent field approach was carried out to study the reactions of H 2 with O 2 in a 1 Δ g , b 1 Σ g + , c 1 Σ u - , and A' 3 Δ u electronically excited states. The energetically favorable reaction pathways and possible intersystem crossings have been revealed. The energy barriers were refined employing the extended multiconfiguration quasi-degenerate second-order perturbation theory. It has been shown that the interaction of O 2 (a 1 Δ g ) and O 2 (A' 3 Δ u ) with H 2 occurs through the H-abstraction process with relatively low activation barriers that resulted in the formation of the HO 2 molecule in A″ and A' electronic states, respectively. Meanwhile, molecular oxygen in singlet sigma states (b 1 Σ g + and c 1 Σ u - ) was proved to be nonreactive with respect to the molecular hydrogen. Appropriate rate constants for revealed reaction and quenching channels have been estimated using variational transition-state theory including corrections for the tunneling effect, possible nonadiabatic transitions, and anharmonicity of vibrations for transition states and reactants. It was demonstrated that the calculated reaction rate constant for the H 2 + O 2 (a 1 Δ g ) process is in reasonable agreement with known experimental data. The Arrhenius approximations for these processes have been proposed for the temperature range T = 300-3000 K.

Energetic ion driven Alfven eigenmodes in Large Helical Device plasmas with three-dimensional magnetic structure and their impact on energetic ion transport

International Nuclear Information System (INIS)

Toi, K; Yamamoto, S; Nakajima, N; Ohdachi, S; Sakakibara, S; Osakabe, M; Murakami, S; Watanabe, K Y; Goto, M; Kawahata, K; Kolesnichenko, Ya I; Masuzaki, S; Morita, S; Narihara, K; Narushima, Y; Takeiri, Y; Tanaka, K; Tokuzawa, T; Yamada, H; Yamada, I; Yamazaki, K

2004-01-01

In the Large Helical Device (LHD), energetic ion driven Alfven eigenmodes (AEs) and their impact on energetic ion transport have been studied. The magnetic configuration of the LHD is three-dimensional and has negative magnetic shear over a whole plasma radius in the low beta regime. These features introduce the characteristic structures of the shear Alfven spectrum. In particular, a core-localized type of toroidicity-induced AE (TAE) is most likely because the TAE gap frequency rapidly increases towards the plasma edge. Moreover, helicity-induced AEs (HAEs) can be generated through a toroidal mode coupling as well as poloidal one in the three-dimensional configuration. The following experimental results have been obtained in LHD plasmas heated by tangential neutral beam injection: (1) observation of core-localized TAEs having odd as well as even parity, (2) eigenmode transition of the core-localized TAE to global AEs (GAEs), which phenomenon is very similar to that in a reversed shear tokamak, (3) observation of HAEs of which the frequency is about eight times higher than the TAE gap frequency, (4) enhanced radial transport/loss of energetic ions caused by bursting TAEs in a relatively high beta regime, and (5) seed formation of internal transport barriers induced by TAE-induced energetic ion transport. These results will be important and interesting information for AE physics in toroidal plasmas

Study of energetic-particle-irradiation induced biological effect on Rhizopus oryzae through synchrotron-FTIR micro-spectroscopy

Science.gov (United States)

Liu, Jinghua; Qi, Zeming; Huang, Qing; Wei, Xiaoli; Ke, Zhigang; Fang, Yusheng; Tian, Yangchao; Yu, Zengliang

2013-01-01

Energetic particles exist ubiquitously and cause varied biological effects such as DNA strand breaks, lipid peroxidation, protein modification, cell apoptosis or death. An emerging biotechnology based on ion-beam technique has been developed to serve as an effective tool for mutation breeding of crops and microbes. In order to improve the effectiveness of ion-beam biotechnology for mutation breeding, it is indispensible to gain a better understanding of the mechanism of the interactions between the energetic ions and biological systems which is still elusive. A new trend is to conduct more comprehensive research which is based on micro-scaled observation of the changes of the cellular structures and compositions under the interactions. For this purpose, advanced synchrotron FTIR (s-FTIR) microscopy was employed to monitor the cellular changes of single fungal hyphae under irradiation of α-particles from 241Am. Intracellular contents of ROS, MDA, GSSG/GSH and activities of CAT and SOD were measured via biochemical assay. Ion-irradiation on Rhizopus oryzae causes localized vacuolation, autolysis of cell wall and membrane, lipid peroxidation, DNA damage and conformational changes of proteins, which have been clearly revealed by the s-FTIR microspectroscopy. The different changes of cell viability, SOD and CAT activities can be explained by the ROS-involved chemical reactions. Evidently, the elevated level of ROS in hyphal cells upon irradiation plays the key role in the caused biological effect. This study demonstrates that s-FTIR microspectroscopy is an effective tool to study the damage of fungal hyphae caused by ionizing radiation and it facilitates the exploit of the mechanism for the interactions between the energetic ions and biological systems.

Energetic Electron Acceleration and Injection During Dipolarization Events in Mercury's Magnetotail

Science.gov (United States)

Dewey, Ryan M.; Slavin, James A.; Raines, Jim M.; Baker, Daniel N.; Lawrence, David J.

2017-12-01

Energetic particle bursts associated with dipolarization events within Mercury's magnetosphere were first observed by Mariner 10. The events appear analogous to particle injections accompanying dipolarization events at Earth. The Energetic Particle Spectrometer (3 s resolution) aboard MESSENGER determined the particle bursts are composed entirely of electrons with energies ≳ 300 keV. Here we use the Gamma-Ray Spectrometer high-time-resolution (10 ms) energetic electron measurements to examine the relationship between energetic electron injections and magnetic field dipolarization in Mercury's magnetotail. Between March 2013 and April 2015, we identify 2,976 electron burst events within Mercury's magnetotail, 538 of which are closely associated with dipolarization events. These dipolarizations are detected on the basis of their rapid ( 2 s) increase in the northward component of the tail magnetic field (ΔBz 30 nT), which typically persists for 10 s. Similar to those at Earth, we find that these dipolarizations appear to be low-entropy, depleted flux tubes convecting planetward following the collapse of the inner magnetotail. We find that electrons experience brief, yet intense, betatron and Fermi acceleration during these dipolarizations, reaching energies 130 keV and contributing to nightside precipitation. Thermal protons experience only modest betatron acceleration. While only 25% of energetic electron events in Mercury's magnetotail are directly associated with dipolarization, the remaining events are consistent with the Near-Mercury Neutral Line model of magnetotail injection and eastward drift about Mercury, finding that electrons may participate in Shabansky-like closed drifts about the planet. Magnetotail dipolarization may be the dominant source of energetic electron acceleration in Mercury's magnetosphere.

Sunward-propagating Solar Energetic Electrons inside Multiple Interplanetary Flux Ropes

Energy Technology Data Exchange (ETDEWEB)

Gómez-Herrero, Raúl; Hidalgo, Miguel A.; Carcaboso, Fernando; Blanco, Juan J. [Dpto. de Física y Matemáticas, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid (Spain); Dresing, Nina; Klassen, Andreas; Heber, Bernd [Institut für Experimentelle und Angewandte Physik, University of Kiel, D-24118, Kiel (Germany); Temmer, Manuela; Veronig, Astrid [Institute of Physics/Kanzelhöhe Observatory, University of Graz, A-8010 Graz (Austria); Bučík, Radoslav [Institut für Astrophysik, Georg-August-Universität Göttingen, D-37077, Göttingen (Germany); Lario, David, E-mail: raul.gomezh@uah.es [The Johns Hopkins University, Applied Physics Laboratory, Laurel, MD 20723 (United States)

2017-05-10

On 2013 December 2 and 3, the SEPT and STE instruments on board STEREO-A observed two solar energetic electron events with unusual sunward-directed fluxes. Both events occurred during a time interval showing typical signatures of interplanetary coronal mass ejections (ICMEs). The electron timing and anisotropies, combined with extreme-ultraviolet solar imaging and radio wave spectral observations, are used to confirm the solar origin and the injection times of the energetic electrons. The solar source of the ICME is investigated using remote-sensing observations and a three-dimensional reconstruction technique. In situ plasma and magnetic field data combined with energetic electron observations and a flux-rope model are used to determine the ICME magnetic topology and the interplanetary electron propagation path from the Sun to 1 au. Two consecutive flux ropes crossed the STEREO-A location and each electron event occurred inside a different flux rope. In both cases, the electrons traveled from the solar source to 1 au along the longest legs of the flux ropes still connected to the Sun. During the December 2 event, energetic electrons propagated along the magnetic field, while during the December 3 event they were propagating against the field. As found by previous studies, the energetic electron propagation times are consistent with a low number of field line rotations N < 5 of the flux rope between the Sun and 1 au. The flux rope model used in this work suggests an even lower number of rotations.

Importance of the gas phase role to the prediction of energetic material behavior: An experimental study

International Nuclear Information System (INIS)

Ali, A.N.; Son, S.F.; Asay, B.W.; Sander, R.K.

2005-01-01

Various thermal (radiative, conductive, and convective) initiation experiments are performed to demonstrate the importance of the gas phase role in combustion modeling of energetic materials (EM). A previously published condensed phase model that includes a predicted critical irradiance above which ignition is not possible is compared to experimental laser ignition results for octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and 2,4,6-trinitrotoluene (TNT). Experimental results conflict with the predicted critical irradiance concept. The failure of the model is believed to result from a misconception about the role of the gas phase in the ignition process of energetic materials. The model assumes that ignition occurs at the surface and that evolution of gases inhibits ignition. High speed video of laser ignition, oven cook-off and hot wire ignition experiments captures the ignition of HMX and TNT in the gas phase. A laser ignition gap test is performed to further evaluate the effect of gas phase laser absorption and gas phase disruption on the ignition process. Results indicate that gas phase absorption of the laser energy is probably not the primary factor governing the gas phase ignition observations. It is discovered that a critical gap between an HMX pellet and a salt window of 6 mm±0.4 mm exists below which ignition by CO 2 laser is not possible at the tested irradiances of 29 W/cm 2 and 38 W/cm 2 for HMX ignition. These observations demonstrate that a significant disruption of the gas phase, in certain scenarios, will inhibit ignition, independent of any condensed phase processes. These results underscore the importance of gas phase processes and illustrate that conditions can exist where simple condensed phase models are inadequate to accurately predict the behavior of energetic materials

Importance of the gas phase role to the prediction of energetic material behavior: An experimental study

Science.gov (United States)

Ali, A. N.; Son, S. F.; Asay, B. W.; Sander, R. K.

2005-03-01

Various thermal (radiative, conductive, and convective) initiation experiments are performed to demonstrate the importance of the gas phase role in combustion modeling of energetic materials (EM). A previously published condensed phase model that includes a predicted critical irradiance above which ignition is not possible is compared to experimental laser ignition results for octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and 2,4,6-trinitrotoluene (TNT). Experimental results conflict with the predicted critical irradiance concept. The failure of the model is believed to result from a misconception about the role of the gas phase in the ignition process of energetic materials. The model assumes that ignition occurs at the surface and that evolution of gases inhibits ignition. High speed video of laser ignition, oven cook-off and hot wire ignition experiments captures the ignition of HMX and TNT in the gas phase. A laser ignition gap test is performed to further evaluate the effect of gas phase laser absorption and gas phase disruption on the ignition process. Results indicate that gas phase absorption of the laser energy is probably not the primary factor governing the gas phase ignition observations. It is discovered that a critical gap between an HMX pellet and a salt window of 6mm±0.4mm exists below which ignition by CO2 laser is not possible at the tested irradiances of 29W /cm2 and 38W/cm2 for HMX ignition. These observations demonstrate that a significant disruption of the gas phase, in certain scenarios, will inhibit ignition, independent of any condensed phase processes. These results underscore the importance of gas phase processes and illustrate that conditions can exist where simple condensed phase models are inadequate to accurately predict the behavior of energetic materials.

Including lateral interactions into microkinetic models of catalytic reactions

DEFF Research Database (Denmark)

Hellman, Anders; Honkala, Johanna Karoliina

2007-01-01

In many catalytic reactions lateral interactions between adsorbates are believed to have a strong influence on the reaction rates. We apply a microkinetic model to explore the effect of lateral interactions and how to efficiently take them into account in a simple catalytic reaction. Three differ...... different approximations are investigated: site, mean-field, and quasichemical approximations. The obtained results are compared to accurate Monte Carlo numbers. In the end, we apply the approximations to a real catalytic reaction, namely, ammonia synthesis....

Energetics of edge oxidization of graphene nanoribbons

Science.gov (United States)

Yasuma, Airi; Yamanaka, Ayaka; Okada, Susumu

2018-06-01

On the basis of the density functional theory, we studied the geometries and energetics of O atoms adsorbed on graphene edges for simulating the initial stage of the edge oxidization of graphene. Our calculations showed that oxygen atoms are preferentially adsorbed onto the graphene edges with the zigzag portion, resulting in a large adsorption energy of about 5 eV. On the other hand, the edges with armchair shape are rarely oxidized, or the oxidization causes substantial structural reconstructions, because of the stable covalent bond at the armchair edge with the triple bond nature. Furthermore, the energetics sensitively depends on the edge angles owing to the inhomogeneity of the charge density at the edge atomic sites.

Energetic particles at venus: galileo results.

Science.gov (United States)

Williams, D J; McEntire, R W; Krimigis, S M; Roelof, E C; Jaskulek, S; Tossman, B; Wilken, B; Stüdemann, W; Armstrong, T P; Fritz, T A; Lanzerotti, L J; Roederer, J G

1991-09-27

At Venus the Energetic Particles Detector (EPD) on the Galileo spacecraft measured the differential energy spectra and angular distributions of ions >22 kiloelectron volts (keV) and electrons > 15 keV in energy. The only time particles were observed by EPD was in a series of episodic events [0546 to 0638 universal time (UT)] near closest approach (0559:03 UT). Angular distributions were highly anisotropic, ordered by the magnetic field, and showed ions arriving from the hemisphere containing Venus and its bow shock. The spectra showed a power law form with intensities observed into the 120- to 280-keV range. Comparisons with model bow shock calculations show that these energetic ions are associated with the venusian foreshock-bow shock region. Shock-drift acceleration in the venusian bow shock seems the most likely process responsible for the observed ions.

CIRCUMSOLAR ENERGETIC PARTICLE DISTRIBUTION ON 2011 NOVEMBER 3

Energy Technology Data Exchange (ETDEWEB)

Gómez-Herrero, R.; Blanco, J.J.; Rodríguez-Pacheco, J. [SRG, Universidad de Alcalá, E-28871 Alcalá de Henares (Spain); Dresing, N.; Klassen, A.; Heber, B.; Banjac, S. [IEAP, Christian-Albrechts-Universität zu Kiel, D-24118 Kiel (Germany); Lario, D. [The Johns Hopkins University, Applied Physics Laboratory, Laurel, MD 20723 (United States); Agueda, N. [Departament d' Astronomia i Meteorologia. Institut de Ciències del Cosmos. Universitat de Barcelona, E-08028 Barcelona (Spain); Malandraki, O. E., E-mail: raul.gomezh@uah.es [IAASARS, National Observatory of Athens, GR-15236 Penteli (Greece)

2015-01-20

Late on 2011 November 3, STEREO-A, STEREO-B, MESSENGER, and near-Earth spacecraft observed an energetic particle flux enhancement. Based on the analysis of in situ plasma and particle observations, their correlation with remote sensing observations, and an interplanetary transport model, we conclude that the particle increases observed at multiple locations had a common single-source active region and the energetic particles filled a very broad region around the Sun. The active region was located at the solar backside (as seen from Earth) and was the source of a large flare, a fast and wide coronal mass ejection, and an EIT wave, accompanied by type II and type III radio emission. In contrast to previous solar energetic particle events showing broad longitudinal spread, this event showed clear particle anisotropies at three widely separated observation points at 1 AU, suggesting direct particle injection close to the magnetic footpoint of each spacecraft, lasting for several hours. We discuss these observations and the possible scenarios explaining the extremely broad particle spread for this event.

Deep energetic trap states in organic photovoltaic devices

KAUST Repository

Shuttle, Christopher G.; Treat, Neil D.; Douglas, Jessica D.; Frechet, Jean; Chabinyc, Michael L.

2011-01-01

The nature of energetic disorder in organic semiconductors is poorly understood. In photovoltaics, energetic disorder leads to reductions in the open circuit voltage and contributes to other loss processes. In this work, three independent optoelectronic methods were used to determine the long-lived carrier populations in a high efficiency N-alkylthieno[3,4-c]pyrrole-4,6-dione (TPD) based polymer: fullerene solar cell. In the TPD co-polymer, all methods indicate the presence of a long-lived carrier population of ∼ 10 15 cm -3 on timescales ≤100 μs. Additionally, the behavior of these photovoltaic devices under optical bias is consistent with deep energetic lying trap states. Comparative measurements were also performed on high efficiency poly-3-hexylthiophene (P3HT): fullerene solar cells; however a similar long-lived carrier population was not observed. This observation is consistent with a higher acceptor concentration (doping) in P3HT than in the TPD-based copolymer. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Deep energetic trap states in organic photovoltaic devices

KAUST Repository

Shuttle, Christopher G.

2011-11-23

The nature of energetic disorder in organic semiconductors is poorly understood. In photovoltaics, energetic disorder leads to reductions in the open circuit voltage and contributes to other loss processes. In this work, three independent optoelectronic methods were used to determine the long-lived carrier populations in a high efficiency N-alkylthieno[3,4-c]pyrrole-4,6-dione (TPD) based polymer: fullerene solar cell. In the TPD co-polymer, all methods indicate the presence of a long-lived carrier population of ∼ 10 15 cm -3 on timescales ≤100 μs. Additionally, the behavior of these photovoltaic devices under optical bias is consistent with deep energetic lying trap states. Comparative measurements were also performed on high efficiency poly-3-hexylthiophene (P3HT): fullerene solar cells; however a similar long-lived carrier population was not observed. This observation is consistent with a higher acceptor concentration (doping) in P3HT than in the TPD-based copolymer. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Nuclear reaction inputs based on effective interactions

Energy Technology Data Exchange (ETDEWEB)

Hilaire, S.; Peru, S.; Dubray, N.; Dupuis, M.; Bauge, E. [CEA, DAM, DIF, Arpajon (France); Goriely, S. [Universite Libre de Bruxelles, Institut d' Astronomie et d' Astrophysique, CP-226, Brussels (Belgium)

2016-11-15

Extensive nuclear structure studies have been performed for decades using effective interactions as sole input. They have shown a remarkable ability to describe rather accurately many types of nuclear properties. In the early 2000 s, a major effort has been engaged to produce nuclear reaction input data out of the Gogny interaction, in order to challenge its quality also with respect to nuclear reaction observables. The status of this project, well advanced today thanks to the use of modern computers as well as modern nuclear reaction codes, is reviewed and future developments are discussed. (orig.)

Energetic stress: The reciprocal relationship between energy availability and the stress response.

Science.gov (United States)

Harrell, C S; Gillespie, C F; Neigh, G N

2016-11-01

The worldwide epidemic of metabolic syndromes and the recognized burden of mental health disorders have driven increased research into the relationship between the two. A maladaptive stress response is implicated in both mental health disorders and metabolic disorders, implicating the hypothalamic-pituitary-adrenal (HPA) axis as a key mediator of this relationship. This review explores how an altered energetic state, such as hyper- or hypoglycemia, as may be manifested in obesity or diabetes, affects the stress response and the HPA axis in particular. We propose that changes in energetic state or energetic demands can result in "energetic stress" that can, if prolonged, lead to a dysfunctional stress response. In this review, we summarize the role of the hypothalamus in modulating energy homeostasis and then briefly discuss the relationship between metabolism and stress-induced activation of the HPA axis. Next, we examine seven mechanisms whereby energetic stress interacts with neuroendocrine stress response systems, including by glucocorticoid signaling both within and beyond the HPA axis; by nutrient-induced changes in glucocorticoid signaling; by impacting the sympathetic nervous system; through changes in other neuroendocrine factors; by inducing inflammatory changes; and by altering the gut-brain axis. Recognizing these effects of energetic stress can drive novel therapies and prevention strategies for mental health disorders, including dietary intervention, probiotics, and even fecal transplant. Copyright © 2015 Elsevier Inc. All rights reserved.

Effective dynamics along given reaction coordinates, and reaction rate theory.

Science.gov (United States)

Zhang, Wei; Hartmann, Carsten; Schütte, Christof

2016-12-22

In molecular dynamics and related fields one considers dynamical descriptions of complex systems in full (atomic) detail. In order to reduce the overwhelming complexity of realistic systems (high dimension, large timescale spread, limited computational resources) the projection of the full dynamics onto some reaction coordinates is examined in order to extract statistical information like free energies or reaction rates. In this context, the effective dynamics that is induced by the full dynamics on the reaction coordinate space has attracted considerable attention in the literature. In this article, we contribute to this discussion: we first show that if we start with an ergodic diffusion process whose invariant measure is unique then these properties are inherited by the effective dynamics. Then, we give equations for the effective dynamics, discuss whether the dominant timescales and reaction rates inferred from the effective dynamics are accurate approximations of such quantities for the full dynamics, and compare our findings to results from approaches like Mori-Zwanzig, averaging, or homogenization. Finally, by discussing the algorithmic realization of the effective dynamics, we demonstrate that recent algorithmic techniques like the "equation-free" approach and the "heterogeneous multiscale method" can be seen as special cases of our approach.

Experimental Study on Impact-Induced Reaction Characteristics of PTFE/Ti Composites Enhanced by W Particles

Directory of Open Access Journals (Sweden)

Yan Li

2017-02-01

Full Text Available Metal/fluoropolymer composites are a category of energetic structural materials that release energy through exothermic chemical reactions initiated under highly dynamic loadings. In this paper, the chemical reaction mechanism of PTFE (polytetrafluoroethylene/Ti/W composites is investigated through thermal analysis and composition analysis. These composites undergo exothermic reactions at 510 °C to 600 °C, mainly producing TiFx. The tungsten significantly reduces the reaction heat due to its inertness. In addition, the dynamic compression properties and impact-induced reaction behaviors of PTFE/Ti/W composites with different W content prepared by pressing and sintering are studied using Split Hopkinson Pressure Bar and high speed photography. The results show that both the mechanical strength and the reaction degree are significantly improved with the increasing strain rate. Moreover, as W content increases, the mechanical strength is enhanced, but the elasticity/plasticity is decreased. The PTFE/Ti/W composites tend to become more inert with the increasing W content, which is reflected by the reduced reaction degree and the increased reaction threshold for the impact ignition.

An automatic system to study sperm motility and energetics

OpenAIRE

Shi, LZ; Nascimento, JM; Chandsawangbhuwana, C; Botvinick, EL; Berns, MW

2008-01-01

An integrated robotic laser and microscope system has been developed to automatically analyze individual sperm motility and energetics. The custom-designed optical system directs near-infrared laser light into an inverted microscope to create a single-point 3-D gradient laser trap at the focal spot of the microscope objective. A two-level computer structure is described that quantifies the sperm motility (in terms of swimming speed and swimming force) and energetics (measuring mid-piece membr...

The source of multi spectral energy of solar energetic electron

Energy Technology Data Exchange (ETDEWEB)

Herdiwijaya, Dhani [Astronomy Division and Bosscha Observatory, Faculty Mathematics and Natural Sciences, Intitute Technology of Bandung, Ganesha 10, Bandung, Indonesia 40132 dhani@as.itb.ac.id (Indonesia)

2015-04-16

We study the solar energetic electron distribution obtained from ACE and GOES satellites which have different altitudes and electron spectral energy during the year 1997 to 2011. The electron spectral energies were 0.038–0.315 MeV from EPAM instrument onboard ACE satellite and >2 MeV from GOES satellite. We found that the low electron energy has no correlation with high energy. In spite of we have corrected to the altitude differences. It implied that they originated from time dependent events with different sources and physical processes at the solar atmosphere. The sources of multi spectral energetic electron were related to flare and CME phenomena. However, we also found that high energetic electron comes from coronal hole.

Capturing the most energetic cosmic rays

International Nuclear Information System (INIS)

Mantsch, P.

1999-01-01

The methods of energy measurement applied to the most energetic cosmic rays are described. The rays are so rare that two gigantic systems of detectors are proposed to detect at least some of them (the Pierre Auger Project ). (Z.J.)

Energetic costs of performance in trained and untrained Anolis carolinensis lizards.

Science.gov (United States)

Lailvaux, Simon P; Wang, Andrew Z; Husak, Jerry F

2018-03-12

The energetic costs of performance constitute a non-trivial component of animals' daily energetic budgets. However, we currently lack an understanding of how those costs are partitioned among the various stages of performance development, maintenance, and production. We manipulated individual investment in performance by training Anolis carolinensis lizards for endurance or sprinting ability. We then measured energetic expenditure both at rest and immediately following exercise to test whether such training alters the maintenance and production costs of performance. Trained lizards had lower resting metabolic rates than controls, suggestive of a maintenance saving associated with enhanced performance as opposed to a cost. Production costs also differed, with sprint-trained lizards incurring the largest energetic performance cost and experiencing the longest recovery times compared to endurance trained and control animals. Although performance training modifies metabolism, production costs are probably the key drivers of trade-offs between performance and other life-history traits in this species. © 2018. Published by The Company of Biologists Ltd.

Energetic proton generation in ultra-intense laser-solid interactions

International Nuclear Information System (INIS)

Wilks, S.C.; Langdon, A.B.; Cowan, T.E.; Roth, M.; Singh, M.; Hatchett, S.; Key, M. H.; Pennington, D.; MacKinnon, A.; Snavely, R.A.

2001-01-01

An explanation for the energetic ions observed in the PetaWatt experiments is presented. In solid target experiments with focused intensities exceeding 10 20 W/cm 2 , high-energy electron generation, hard bremsstrahlung, and energetic protons have been observed on the backside of the target. In this report, an attempt is made to explain the physical process present that will explain the presence of these energetic protons, as well as explain the number, energy, and angular spread of the protons observed in experiment. In particular, we hypothesize that hot electrons produced on the front of the target are sent through to the back off the target, where they ionize the hydrogen layer there. These ions are then accelerated by the hot electron cloud, to tens of MeV energies in distances of order tens of μm, whereupon they end up being detected in the radiographic and spectrographic detectors

Chemical rocket propulsion a comprehensive survey of energetic materials

CERN Document Server

Shimada, Toru; Sinditskii, Valery; Calabro, Max

2017-01-01

Developed and expanded from the work presented at the New Energetic Materials and Propulsion Techniques for Space Exploration workshop in June 2014, this book contains new scientific results, up-to-date reviews, and inspiring perspectives in a number of areas related to the energetic aspects of chemical rocket propulsion. This collection covers the entire life of energetic materials from their conceptual formulation to practical manufacturing; it includes coverage of theoretical and experimental ballistics, performance properties, as well as laboratory-scale and full system-scale, handling, hazards, environment, ageing, and disposal. Chemical Rocket Propulsion is a unique work, where a selection of accomplished experts from the pioneering era of space propulsion and current technologists from the most advanced international laboratories discuss the future of chemical rocket propulsion for access to, and exploration of, space. It will be of interest to both postgraduate and final-year undergraduate students in...

Analysis of kinetic reaction mechanisms

CERN Document Server

Turányi, Tamás

2014-01-01

Chemical processes in many fields of science and technology, including combustion, atmospheric chemistry, environmental modelling, process engineering, and systems biology, can be described by detailed reaction mechanisms consisting of numerous reaction steps. This book describes methods for the analysis of reaction mechanisms that are applicable in all these fields. Topics addressed include: how sensitivity and uncertainty analyses allow the calculation of the overall uncertainty of simulation results and the identification of the most important input parameters, the ways in which mechanisms can be reduced without losing important kinetic and dynamic detail, and the application of reduced models for more accurate engineering optimizations. This monograph is invaluable for researchers and engineers dealing with detailed reaction mechanisms, but is also useful for graduate students of related courses in chemistry, mechanical engineering, energy and environmental science and biology.

Accurate and inaccurate HIV transmission beliefs, stigmatizing and HIV protection motivation in northern Thailand

NARCIS (Netherlands)

Boer, Hendrik; Emons, P.A.A.; Emons, P.A.A.

2004-01-01

We assessed the relation between accurate beliefs about HIV transmission and inaccurate beliefs about HIV transmission and emotional reactions to people with AIDS (PWA) and AIDS risk groups, stigmatizing attitudes and motivation to protect from HIV. In Chiang Rai, northern Thailand, 219 respondents

Rural energetic development: cuban experience; El desarrollo energetico rural: experiencia cubana

Energy Technology Data Exchange (ETDEWEB)

Aguilera Barciela, M [Secretariado Ejecutivo, Comision Nacional de Energia, La Habana(Cuba)

1994-07-01

The development of electro energetic national system in Cuba has been directed to the following objectives: to brake the rural population's exodus toward the cities, electrification of dairy farm, interconnection to the system electro energetic of all the sugar central production, these improves the rural population's conditions life.

Energy transport by energetic electrons released during solar flares. I - Thermal versus nonthermal processes

Science.gov (United States)

Winglee, R. M.; Dulk, G. A.; Pritchett, P. L.

1988-01-01

The propagation of energetic electrons through a flaring flux tube is studied in an attempt to determine how the energy of the electrons is deposited in the flux tube. One-dimensional electrostatic particle simulations are used in the present investigation. As the energetic electrons propagate into the system, a return current of ambient plasma electrons and some of the energetic electrons is drawn into the energetic electron source. It is found that, as the ambient temperature relative to the ion temperature increases above about 3, the heated return-current electrons can excite ion-sound waves.

Introduction to global energetic problems

International Nuclear Information System (INIS)

Gicquel, R.

1992-01-01

This book gives a view on global energetic problems and proposes a thorough economic analysis on principle aspects taken into account: energy supply, depending energy sources and available technologic channels, relationships between macro-economy and energy demand, new size of energy problems (environmental effects, overcosts of renewable energy sources, necessity of an high technologic development...). 38 refs

About the wind energetics development

International Nuclear Information System (INIS)

Strebkov, D.S.; Kharitonov, V.P.; Murugov, V.P.; Sokol'skij, A.K.

1996-01-01

The review of wind power energetics state in USA, Europe, Russia is given. The data of EC on wind power plants production in different periods are presented. The directions of scientific-research works with the purpose of increasing the level of wind power industry of Russia corresponding to economics demands were elaborated. (author). 8 refs., 3 tabs

A comparison of energetic ions in the plasma depletion layer and the quasi-parallel magnetosheath

Science.gov (United States)

Fuselier, Stephen A.

1994-01-01

Energetic ion spectra measured by the Active Magnetospheric Particle Tracer Explorers/Charge Composition Explorer (AMPTE/CCE) downstream from the Earth's quasi-parallel bow shock (in the quasi-parallel magnetosheath) and in the plasma depletion layer are compared. In the latter region, energetic ions are from a single source, leakage of magnetospheric ions across the magnetopause and into the plasma depletion layer. In the former region, both the magnetospheric source and shock acceleration of the thermal solar wind population at the quasi-parallel shock can contribute to the energetic ion spectra. The relative strengths of these two energetic ion sources are determined through the comparison of spectra from the two regions. It is found that magnetospheric leakage can provide an upper limit of 35% of the total energetic H(+) population in the quasi-parallel magnetosheath near the magnetopause in the energy range from approximately 10 to approximately 80 keV/e and substantially less than this limit for the energetic He(2+) population. The rest of the energetic H(+) population and nearly all of the energetic He(2+) population are accelerated out of the thermal solar wind population through shock acceleration processes. By comparing the energetic and thermal He(2+) and H(+) populations in the quasi-parallel magnetosheath, it is found that the quasi-parallel bow shock is 2 to 3 times more efficient at accelerating He(2+) than H(+). This result is consistent with previous estimates from shock acceleration theory and simulati ons.

Determining suitable lego-structures to estimate stability of larger peptide nanostructures using computational methods.

Science.gov (United States)

Beke, Tamás; Czajlik, András; Csizmadia, Imre G; Perczel, András

2006-02-02

Nanofibers, nanofilms and nanotubes constructed of one to four strands of oligo-alpha- and oligo-beta-peptides were obtained by using carefully selected building units. Lego-type approaches based on thermoneutral isodesmic reactions can be used to reconstruct the total energies of both linear and tubular periodic nanostructures with acceptable accuracy. Total energies of several different nanostructures were accurately determined with errors typically falling in the subchemical range. Thus, attention will be focused on the description of suitable isodesmic reactions that have enabled the determination of the total energy of polypeptides and therefore offer a very fast, efficient and accurate method to obtain energetic information on large and even very large nanosystems.

Simulation study of energetic ion transport due to Alfven eigenmodes in LHD plasma

International Nuclear Information System (INIS)

Todo, Yasushi; Nakajima, Noriyoshi; Osakabe, Masaki; Yamamoto, Satoshi; Spong, Donald A.

2008-01-01

The creation of holes and clumps in an energetic ion energy spectrum associated with Alfven eigenmodes was examined using the neutral particle analyzer (NPA) on the LHD shot no.47645. The difference in slowing-down times between the holes and clumps suggested that the energetic ions were transported over 10% of the plasma minor radius. The spatial profile and frequency of the Alfven eigenmodes were analyzed with the AE3D code. The phase space structures of the energetic ions on the NPA line-of-sight were investigated with Poincare plots, where an oscillating Alfven eigenmode was employed for earth plot. The phase space regions trapped by the Alfven eigenmodes appeared as islands in the Poincare plots. The radial width of the islands corresponded to the transport distance of the energetic ions. Since island width depends on Alfven eigenmode amplitude, it was found that Alfven eigenmodes with amplitude δB r /B - 10 -3 transported energetic ions over 10% of the minor radius. (author)

Strong non-radial propagation of energetic electrons in solar corona

Science.gov (United States)

Klassen, A.; Dresing, N.; Gómez-Herrero, R.; Heber, B.; Veronig, A.

2018-06-01

Analyzing the sequence of solar energetic electron events measured at both STEREO-A (STA) and STEREO-B (STB) spacecraft during 17-21 July 2014, when their orbital separation was 34°, we found evidence of a strong non-radial electron propagation in the solar corona below the solar wind source surface. The impulsive electron events were associated with recurrent flare and jet (hereafter flare/jet) activity at the border of an isolated coronal hole situated close to the solar equator. We have focused our study on the solar energetic particle (SEP) event on 17 July 2014, during which both spacecraft detected a similar impulsive and anisotropic energetic electron event suggesting optimal connection of both spacecraft to the parent particle source, despite the large angular separation between the parent flare and the nominal magnetic footpoints on the source surface of STA and STB of 68° and 90°, respectively. Combining the remote-sensing extreme ultraviolet (EUV) observations, in-situ plasma, magnetic field, and energetic particle data we investigated and discuss here the origin and the propagation trajectory of energetic electrons in the solar corona. We find that the energetic electrons in the energy range of 55-195 keV together with the associated EUV jet were injected from the flare site toward the spacecraft's magnetic footpoints and propagate along a strongly non-radial and inclined magnetic field below the source surface. From stereoscopic (EUV) observations we estimated the inclination angle of the jet trajectory and the respective magnetic field of 63° ± 11° relative to the radial direction. We show how the flare accelerated electrons reach very distant longitudes in the heliosphere, when the spacecraft are nominally not connected to the particle source. This example illustrates how ballistic backmapping can occasionally fail to characterize the magnetic connectivity during SEP events. This finding also provides an additional mechanism (one among others

Energetic Cost of Ichthyophonus Infection in Juvenile Pacific Herring (Clupea pallasii

Directory of Open Access Journals (Sweden)

Johanna J. Vollenweider

2011-01-01

Full Text Available The energetic costs of fasting and Ichthyophonus infection were measured in juvenile Pacific herring (Clupea pallasii in a lab setting at three temperatures. Infected herring incurred significant energetic costs, the magnitude of which depended on fish condition at the time of infection (fat versus lean. Herring that were fed continually and were in relatively good condition at the time of infection (fat never stored lipid despite ad libitum feeding. In feeding herring, the energetic cost of infection was a 30% reduction in total energy content relative to controls 52 days post infection. Following food deprivation (lean condition, infection caused an initial delay in the compensatory response of herring. Thirty-one days after re-feeding, the energetic cost of infection in previously-fasted fish was a 32% reduction in total energy content relative to controls. Body composition of infected herring subsequently recovered to some degree, though infected herring never attained the same energy content as their continuously fed counterparts. Fifty-two days after re-feeding, the energetic cost of infection in previously-fasted fish was a 6% reduction in total energy content relative to controls. The greatest impacts of infection occurred in colder temperatures, suggesting Ichthyophonus-induced reductions in body condition may have greater consequences in the northern extent of herring's range, where juveniles use most of their energy reserves to survive their first winter.

Energetic Cost of Ichthyophonus Infection in Juvenile Pacific Herring (Clupea pallasii).

Science.gov (United States)

Vollenweider, Johanna J; Gregg, Jake L; Heintz, Ron A; Hershberger, Paul K

2011-01-01

The energetic costs of fasting and Ichthyophonus infection were measured in juvenile Pacific herring (Clupea pallasii) in a lab setting at three temperatures. Infected herring incurred significant energetic costs, the magnitude of which depended on fish condition at the time of infection (fat versus lean). Herring that were fed continually and were in relatively good condition at the time of infection (fat) never stored lipid despite ad libitum feeding. In feeding herring, the energetic cost of infection was a 30% reduction in total energy content relative to controls 52 days post infection. Following food deprivation (lean condition), infection caused an initial delay in the compensatory response of herring. Thirty-one days after re-feeding, the energetic cost of infection in previously-fasted fish was a 32% reduction in total energy content relative to controls. Body composition of infected herring subsequently recovered to some degree, though infected herring never attained the same energy content as their continuously fed counterparts. Fifty-two days after re-feeding, the energetic cost of infection in previously-fasted fish was a 6% reduction in total energy content relative to controls. The greatest impacts of infection occurred in colder temperatures, suggesting Ichthyophonus-induced reductions in body condition may have greater consequences in the northern extent of herring's range, where juveniles use most of their energy reserves to survive their first winter.

Energetic aspects of skeletal muscle contraction: implications of fiber types.

Science.gov (United States)

Rall, J A

1985-01-01

In this chapter fundamental energetic properties of skeletal muscles as elucidated from isolated muscle preparations are described. Implications of these intrinsic properties for the energetic characterization of different fiber types and for the understanding of locomotion have been considered. Emphasis was placed on the myriad of physical and chemical techniques that can be employed to understand muscle energetics and on the interrelationship of results from different techniques. The anaerobic initial processes which liberate energy during contraction and relaxation are discussed in detail. The high-energy phosphate (approximately P) utilized during contraction and relaxation can be distributed between actomyosin ATPase or cross-bridge cycling (70%) and the Ca2+ ATPase of the sacroplasmic reticulum (30%). Muscle shortening increases the rate of approximately P hydrolysis, and stretching a muscle during contraction suppresses the rate of approximately P hydrolysis. The economy of an isometric contraction is defined as the ratio of isometric mechanical response to energetic cost and is shown to be a fundamental intrinsic parameter describing muscle energetics. Economy of contraction varies across the animal kingdom by over three orders of magnitude and is different in different mammalian fiber types. In mammalian skeletal muscles differences in economy of contraction can be attributed mainly to differences in the specific actomyosin and Ca2+ ATPase of muscles. Furthermore, there is an inverse relationship between economy of contraction and maximum velocity of muscle shortening (Vmax) and maximum power output. This is a fundamental relationship. Muscles cannot be economical at developing and maintaining force and also exhibit rapid shortening. Interestingly, there appears to be a subtle system of unknown nature that modulates the Vmax and economy of contraction. Efficiency of a work-producing contraction is defined and contrasted to the economy of contraction

Los Alamos energetic particle sensor systems at geostationary orbit

International Nuclear Information System (INIS)

Baker, D.N.; Aiello, W.; Asbridge, J.R.; Belian, R.D.; Higbie, P.R.; Klebesadel, R.W.; Laros, J.G.; Tech, E.R.

1985-01-01

The Los Alamos National Laboratory has provided energetic particle sensors for a variety of spacecraft at the geostationary orbit (36,000 km altitude). The sensor system called the Charged Particle Analyzer (CPA) consists of four separate subsystems. The LoE and HiE subsystems measure electrons in the energy ranges 30 to 300 keV and 200 to 2000 keV, respectively. The LoP and HiP subsystems measure ions in the ranges 100 to 600 keV and 0.40 to 150 MeV, respectively. A separate sensor system called the spectrometer for energetic electrons (SEE) measures very high-energy electrons (2 to 15 MeV) using advanced scintillator design. In this paper we describe the relationship of operational anomalies and spacecraft upsets to the directly measured energetic particle environments at 6.6 R/sub E/. We also compare and contrast the CPA and SEE instrument design characteristics with the next generation of Los Alamos instruments to be flown at geostationary altitudes

Observation of energetic particle mode by using microwave reflectometer

International Nuclear Information System (INIS)

Tokuzawa, T.; Kawahata, K.; Sakakibara, S.; Toi, K.; Osakabe, M.; Yamamoto, S.

2006-01-01

Two heterodyne reflectometer systems are utilized for the fluctuation measurement in the Large Helical Device (LHD). By using the extraordinary polarized wave, we can measure the corresponding value to the combined fluctuation with the electron density and the magnetic field in the plasma core region even if the radial electron density profile is flat. E-band system has three channels of fixed frequencies of 78, 72, 65 GHz. The system is very convenient to observe magnetohydrodynamics (MHD) phenomena such as energetic particle driven Alfven eigenmodes, even if the system works as an interferometer mode. The detailed behaviour of the energetic particle mode is studied when low-n MHD burst is occurred. It seems to be caused that the spatial distribution of high energy particle is changed by such a MHD-burst. Also to know the radial distribution of MHD mode, frequency swept R-band reflectometer is applied for the first time. It seems to be successfully detected the energetic particle mode and toroidal Alfven eigenmode. (author)

Energetic materials standards – Chemical compatibility

NARCIS (Netherlands)

Tuukkanen, I.M.; Bouma, R.H.B.

2014-01-01

Subgroup A Energetic Materials Team, SG/A (EMT), develops and maintains standards that are relevant to all life-cycle phases of ammunition/weapon systems. STANAG 4147 is the standard regarding chemical compatibility of explosives with munition components, and is a document of prime importance.

An energetically consistent vertical mixing parameterization in CCSM4

DEFF Research Database (Denmark)

Nielsen, Søren Borg; Jochum, Markus; Eden, Carsten

2018-01-01

An energetically consistent stratification-dependent vertical mixing parameterization is implemented in the Community Climate System Model 4 and forced with energy conversion from the barotropic tides to internal waves. The structures of the resulting dissipation and diffusivity fields are compared......, however, depends greatly on the details of the vertical mixing parameterizations, where the new energetically consistent parameterization results in low thermocline diffusivities and a sharper and shallower thermocline. It is also investigated if the ocean state is more sensitive to a change in forcing...

Collective Thomson scattering in tokamaks having energetic ions

International Nuclear Information System (INIS)

Myer, R.C.; Woskov, P.P.; Machuzak, J.S.; Sigmar, D.J.; Cohn, D.R.; Bretz, N.L.; Efthimion, P.C.; Colestock, P.L.

1989-01-01

The authors discuss how collective Thomson scattering (CTS), using high power gyrotrons or long wavelength lasers,m shows promise as a powerful non-intrusive diagnostic of fast-ion transport as it may be capable of measuring the fast-ion velocity distribution and density profile with good spatial and temporal resolution. In addition, CTS may be used as a diagnostic for detecting localized power deposition in the background plasma. High power CTS systems are presently being planned for TFTR, JET, and CIT. Recent theoretical analysis suggests that an energetic (200-800 keV) He 3 minority can be produced in TFTR by ion cyclotron heating (ICH). Such an energetic population would be useful for simulating the energetic alpha-particles produced in a burning plasma. Since the ICH generated distribution is non-Maxwellian, the authors generalize the theoretical analysis of CTS to allow for particle distributions which can be represented by various orthogonal polynomial expansions. They evaluate the efficacy of CTS in detecting a fast He 3 component and determine the sensitivity of the diagnostic to the details of the ion distribution. In particular, the effectiveness of a planned 56 GHz gyrotron CTS diagnostic for TFTR is evaluated

Nanostructured energetic materials derived from sol-gel chemistry

International Nuclear Information System (INIS)

Simpson, R L; Tillotson, T M; Hrubesh, L W; Gash, A E

2000-01-01

Initiation and detonation properties are dramatically affected by an energetic material's microstructural properties. Sol-gel chemistry allows intimacy of mixing to be controlled and dramatically improved over existing methodologies. One material goal is to create very high power energetic materials which also have high energy densities. Using sol-gel chemistry we have made a nanostructured composite energetic material. Here a solid skeleton of fuel, based on resorcinol-formaldehyde, has nanocrystalline ammonium perchlorate, the oxidizer, trapped within its pores. At optimum stoichiometry it has approximately the energy density of HMX. Transmission electron microscopy indicated no ammonium perchlorate crystallites larger than 20 nm while near-edge soft x-ray absorption microscopy showed that nitrogen was uniformly distributed, at least on the scale of less than 80 nm. Small-angle neutron scattering studies were conducted on the material. Those results were consistent with historical ones for this class of nanostructured materials. The average skeletal primary particle size was on the order of 2.7 nm, while the nanocomposite showed the growth of small 1 nm size crystals of ammonium perchlorate with some clustering to form particles greater than 10 nm

Energetics and dynamics of the neutralization of clustered ions in ammonia and water vapour

International Nuclear Information System (INIS)

Sennhauser, E.S.; Armstrong, D.A.

1978-01-01

The energetics and dynamics of neutralization reactions of clustered ions in ammonia and water vapour have been analysed. Neutralization rate coefficients were calculated for the ions in ammonia and for H + .(H 2 O)sub(n) combining with various clustered anions in water vapour up to densities of 4 x 10 19 molecule cm -3 at 390 K. In the case of ammonia, calculations were also performed at 298 K. For all systems, fractional contributions of the neutralization coefficients for specific cluster sizes to the overall coefficient αsub(eff) were evaluated. The computed value of αsub(eff) for NH 3 was in reasonable agreement with experimental data in the [NH 3 ] range 0.3 to 4 x 10 19 molecule cm -3 , and general trends stemming from the effects of increasing ion mass were pointed out. Calculations of energies of individual cluster sizes indicate possible neutralization reaction mechanisms. With some exception, proton transfer is the only possible path and no H atoms should be formed. This is in general agreement with literature results for water vapour at approximately 390 K and with [H 2 O] >= 2 x 10 x 10 19 molecule cm -3 . (author)

Serpentinization reaction pathways: implications for modeling approach

Energy Technology Data Exchange (ETDEWEB)

Janecky, D.R.

1986-01-01

Experimental seawater-peridotite reaction pathways to form serpentinites at 300/sup 0/C, 500 bars, can be accurately modeled using the EQ3/6 codes in conjunction with thermodynamic and kinetic data from the literature and unpublished compilations. These models provide both confirmation of experimental interpretations and more detailed insight into hydrothermal reaction processes within the oceanic crust. The accuracy of these models depends on careful evaluation of the aqueous speciation model, use of mineral compositions that closely reproduce compositions in the experiments, and definition of realistic reactive components in terms of composition, thermodynamic data, and reaction rates.

Elements of the new energetic policy in Macedonia

International Nuclear Information System (INIS)

Tomovski, Aleksandar

1995-01-01

In the field of the energetic policy and development in both energy production and energy consumption in Macedonia, one can fill an uncertainty and development concept absence. It is clear that this is a result of the stress that Macedonian economy suffers from after the disintegration of the former Yugoslavia as a market and economic unit, as well as of the establishment of different economic and market norms. It is obvious that in the energetics, as one of the basic economic sectors,the situation has to be stabilized very soon as well as in advance analysed right decisions have to be made. (author). 1 ill

Energetic Particle Estimates for Stellar Flares

Science.gov (United States)

Youngblood, Allison; Chamberlin, Phil; Woods, Tom

2018-01-01

In the heliosphere, energetic particles are accelerated away from the Sun during solar flares and/or coronal mass ejections where they frequently impact the Earth and other solar system bodies. Solar (or stellar) energetic particles (SEPs) not only affect technological assets, but also influence mass loss and chemistry in planetary atmospheres (e.g., depletion of ozone). SEPs are increasingly recognized as an important factor in assessing exoplanet habitability, but we do not yet have constraints on SEP emission from any stars other than the Sun. Until indirect measurements are available, we must assume solar-like particle production and apply correlations between solar flares and SEPs detected near Earth to stellar flares. We present improved scaling relations between solar far-UV flare flux and >10 MeV proton flux near Earth. We apply these solar scaling relations to far-UV flares from exoplanet host stars and discuss the implications for modeling chemistry and mass loss in exoplanet atmospheres.

Combined effects of space charge and energetic disorder on photocurrent efficiency loss of field-dependent organic photovoltaic devices

International Nuclear Information System (INIS)

Yoon, Sangcheol; Hwang, Inchan; Park, Byoungchoo

2015-01-01

The loss of photocurrent efficiency by space-charge effects in organic solar cells with energetic disorder was investigated to account for how energetic disorder incorporates space-charge effects, utilizing a drift-diffusion model with field-dependent charge-pair dissociation and suppressed bimolecular recombination. Energetic disorder, which induces the Poole–Frenkel behavior of charge carrier mobility, is known to decrease the mobility of charge carriers and thus reduces photovoltaic performance. We found that even if the mobilities are the same in the absence of space-charge effects, the degree of energetic disorder can be an additional parameter affecting photocurrent efficiency when space-charge effects occur. Introducing the field-dependence parameter that reflects the energetic disorder, the behavior of efficiency loss with energetic disorder can differ depending on which charge carrier is subject to energetic disorder. While the energetic disorder that is applied to higher-mobility charge carriers decreases photocurrent efficiency further, the efficiency loss can be suppressed when energetic disorder is applied to lower-mobility charge carriers. (paper)

Local protoplanetary disk ionisation by T Tauri star energetic particles

Science.gov (United States)

Fraschetti, F.; Drake, J.; Cohen, O.; Garraffo, C.

2017-10-01

The evolution of protoplanetary disks is believed to be driven largely by viscosity. The ionization of the disk that gives rise to viscosity is caused by X-rays from the central star or by energetic particles released by shock waves travelling into the circumstellar medium. We have performed test-particle numerical simulations of GeV-scale protons traversing a realistic magnetised wind of a young solar mass star with a superposed small-scale turbulence. The large-scale field is generated via an MHD model of a T Tauri wind, whereas the isotropic (Kolmogorov power spectrum) turbulent component is synthesised along the particles' trajectories. We have combined Chandra observations of T Tauri flares with solar flare scaling for describing the energetic particle spectrum. In contrast with previous models, we find that the disk ionization is dominated by X-rays except within narrow regions where the energetic particles are channelled onto the disk by the strongly tangled and turbulent field lines; the radial thickness of such regions broadens with the distance from the central star (5 stellar radii or more). In those regions, the disk ionization due to energetic particles can locally dominate the stellar X-rays, arguably, out to large distances (10, 100 AU) from the star.

Assessment of CRBR core disruptive accident energetics

International Nuclear Information System (INIS)

Theofanous, T.G.; Bell, C.R.

1984-03-01

The results of an independent assessment of core disruptive accident energetics for the Clinch River Breeder Reactor are presented in this document. This assessment was performed for the Nuclear Regulatory Commission under the direction of the CRBR Program Office within the Office of Nuclear Reactor Regulation. It considered in detail the accident behavior for three accident initiators that are representative of three different classes of events; unprotected loss of flow, unprotected reactivity insertion, and protected loss of heat sink. The primary system's energetics accommodation capability was realistically, yet conservatively, determined in terms of core events. This accommodation capability was found to be equivalent to an isentropic work potential for expansion to one atmosphere of 2550 MJ or a ramp rate of about 200 $/s applied to a classical two-phase disassembly

High-Resolution Photoionization, Photoelectron and Photodissociation Studies. Determination of Accurate Energetic and Spectroscopic Database for Combustion Radicals and Molecules

Energy Technology Data Exchange (ETDEWEB)

Ng, Cheuk-Yiu [Univ. of California, Davis, CA (United States)

2016-04-25

The main goal of this research program was to obtain accurate thermochemical and spectroscopic data, such as ionization energies (IEs), 0 K bond dissociation energies, 0 K heats of formation, and spectroscopic constants for radicals and molecules and their ions of relevance to combustion chemistry. Two unique, generally applicable vacuum ultraviolet (VUV) laser photoion-photoelectron apparatuses have been developed in our group, which have used for high-resolution photoionization, photoelectron, and photodissociation studies for many small molecules of combustion relevance.

MOISTURE HUMIDITY EQUILIBRIUM OF WOOD CHIPS FROM ENERGETIC CROPS

Directory of Open Access Journals (Sweden)

Jan Barwicki

2008-09-01

Full Text Available Processes occurring during storage of wood chips for energetic or furniture industry purposes were presented. As a result of carried out investigations, dependences of temperature and relative humidity changes of surrounding air were shown. Modified Henderson equation can be utilized for computer simulation of storing and drying processes concerning wood chips for energetic and furniture industry purposes. It reflects also obtained results from experiments carried out with above mentioned material. Using computer simulation program we can examine different wood chips storing conditions to avoid overheating and loss problems.

Global Positioning System (GPS) Energetic Particle Data

Data.gov (United States)

National Oceanic and Atmospheric Administration, Department of Commerce — Energetic particle data from the CXD and BDD instrument on the GPS constellation are available to the space weather research community. The release of these data...

Wrong directions of the energetic policy; Descaminhos da politica energetica

Energy Technology Data Exchange (ETDEWEB)

Carvalho, Joaquim Francisco

1997-12-31

The energetic planning should take an important role in the formulation of the economic and social development policy of any country. This work presents the opinion of the author in relation to this issue in what concerns the Brazilian experience. Several actions considered wrong by the author, which were taken by the government in what concerns energetic policy are presented and their expected consequences in the near future are discussed 6 refs., 1 tab.

Ion-beam-induced reactions in metal-thin-film-/BP system

International Nuclear Information System (INIS)

Kobayashi, N.; Kumashiro, Y.; Revesz, P.; Mayer, J.W.

1989-01-01

Ion-beam-induced reactions in Ni thin films on BP(100) have been investigated and compared with the results of the thermal reaction. The full reaction of Ni layer with BP induced by energetic heavy ion bombardments (600 keV Xe) was observed at 200degC and the formation of the crystalline phase corresponding to a composition of Ni 4 BP was observed. Amorphous layer with the same composition was formed by the bombardments below RT. For thermally annealed samples the reaction of the Ni layer on BP started at temperatures between 350degC and 400degC and full reaction was observed at 450degC. Metal-rich ternary phase or mixed binary phase is thought to be the first crystalline phase formed both in the ion-beam-induced and in the thermally induced reactions. The crystalline phase has the same composition and X-ray diffraction pattern both for ion-beam-induced and thermal reactions. Linear dependence of the reacted thickness on the ion fluence was also observed. The authors would like to express their sincere gratitude to Jian Li and Shi-Qing Wang for X-ray diffraction measurements at Cornell University. One of the authors (N.K.) acknowledge the Agency of Science and Technology of Japan for the financial support of his stay at Cornell. We also acknowledge Dr. H. Tanoue at ETL for his help in ion bombardment experiments. (author)

Stochastic simulation of enzyme-catalyzed reactions with disparate timescales.

Science.gov (United States)

Barik, Debashis; Paul, Mark R; Baumann, William T; Cao, Yang; Tyson, John J

2008-10-01

Many physiological characteristics of living cells are regulated by protein interaction networks. Because the total numbers of these protein species can be small, molecular noise can have significant effects on the dynamical properties of a regulatory network. Computing these stochastic effects is made difficult by the large timescale separations typical of protein interactions (e.g., complex formation may occur in fractions of a second, whereas catalytic conversions may take minutes). Exact stochastic simulation may be very inefficient under these circumstances, and methods for speeding up the simulation without sacrificing accuracy have been widely studied. We show that the "total quasi-steady-state approximation" for enzyme-catalyzed reactions provides a useful framework for efficient and accurate stochastic simulations. The method is applied to three examples: a simple enzyme-catalyzed reaction where enzyme and substrate have comparable abundances, a Goldbeter-Koshland switch, where a kinase and phosphatase regulate the phosphorylation state of a common substrate, and coupled Goldbeter-Koshland switches that exhibit bistability. Simulations based on the total quasi-steady-state approximation accurately capture the steady-state probability distributions of all components of these reaction networks. In many respects, the approximation also faithfully reproduces time-dependent aspects of the fluctuations. The method is accurate even under conditions of poor timescale separation.

Knock-on tail formation due to nuclear elastic scattering and its observation method using γ-ray-generating "6Li+d reaction in tokamak deuterium plasmas

International Nuclear Information System (INIS)

Matsuura, Hideaki; Sugiyama, Shota; Kajimoto, Shogo; Sawada, Daisuke; Nishimura, Yosuke; Kawamoto, Yasuko

2016-01-01

A knock-on tail formation in deuteron velocity distribution function due to nuclear elastic scattering (NES) by energetic protons and its observation method using γ-ray-generating "6Li(d,pγ)"7Li reaction are examined for proton-beam-injected deuterium plasmas. The proton velocity distribution function is obtained by means of the ion trajectory analysis in a Tokamak magnetic configuration. The knock-on tail in two-dimensional (2D) deuteron velocity distribution function due to NES by energetic protons is evaluated via Boltzmann collision integral and 2D Fokker-Planck simulation. From the 2D deuteron velocity distribution function obtained, enhancement of the emission rate of 0.48-MeV γ-rays by "6Li(d,p)"7Li*, "7Li*→"7Li+γ reaction due to NES is evaluated. It is shown that the γ-ray emission rate is significantly influenced by the magnitude of the knock-on tail, and the γ-ray-generating reaction can be a useful tool for the knock-on tail observation. (author)

Procedure for the preparation of catalysts for application in catalytic gas phase reactions

International Nuclear Information System (INIS)

1976-01-01

The invention describes the preparation of catalysts to be used in catalytic reactions in the gaseous phase. The catalytic material is disposed at the surface of a ceramic or carbon substrate (av. particle size 0.1 μ - 0.5 cm, surface area smaller than 20 m 2 /g) by bombardment of the catalytic material (Pt, Rh, Pd, Ru, Os, Ir) with energetic ions (Ne, Ar, Kr, Xe) in the vicinity of the substrate in medium vacuum

Structural and energetic characterization of anhydrous and hemihydrated 2-mercaptoimidazole: Calorimetric, X-ray diffraction, and computational studies

International Nuclear Information System (INIS)

Silva, Ana L.R.; Morais, Victor M.F.; Ribeiro da Silva, Maria D.M.C.; Simões, Ricardo G.; Bernardes, Carlos E.S.

2016-01-01

Highlights: • Rotating-bomb combustion calorimetry was used to obtain the enthalpy of formation of crystalline 2-mercaptoimidazole. • Enthalpy of sublimation of 2-mercaptoimidazole was measured by Calvet microcalorimetry. • Enthalpy of interaction between substituents is calculated using isodesmic reactions. • Crystal X-ray diffraction determinations for anhydrous and hemihydrate 2-mercaptoimidazole forms were carried. • Gas-phase enthalpies of formation of 2-mercaptoimidazole and 1,3-dihydro-2H-imidazole-2-thione estimated by the G3 method. - Abstract: This paper reports an experimental and theoretical study on the structural and energetic characterization of the 2-mercaptoimidazole (2-MI) in the solid and in the gaseous phases. The single crystal X-ray diffraction determinations on the anhydrous and hemihydrate 2-MI forms were carried out at T = (296 ± 2) K and T = (150 ± 2) K, respectively, and suggest that in both forms the 2-MI molecule is closer to the thione conformation, albeit some single bond character is possible. The energy of combustion of the title compound was measured by rotating-bomb combustion calorimetry, being used to derive the corresponding enthalpy of formation in the crystalline-phase. The enthalpy of sublimation of 2-MI, at T = 298.15 K, was obtained from high temperature Calvet microcalorimetry measurements. These two parameters yielded the gas-phase enthalpy of formation, allowing the inherent energetic analysis of the molecule. This result was discussed together with the corresponding predictions for 2-MI and its tautomer, 1,3-dihydro-2H-imidazole-2-thione, by the G3 method. The dehydration reaction of 2-MI · 0.5H_2O(cr) was also investigated and the corresponding enthalpy of dehydration was determined by Calvet microcalorimetry.

The energetics of electric organ discharge generation in gymnotiform weakly electric fish.

Science.gov (United States)

Salazar, Vielka L; Krahe, Rüdiger; Lewis, John E

2013-07-01

Gymnotiform weakly electric fish produce an electric signal to sense their environment and communicate with conspecifics. Although the generation of such relatively large electric signals over an entire lifetime is expected to be energetically costly, supporting evidence to date is equivocal. In this article, we first provide a theoretical analysis of the energy budget underlying signal production. Our analysis suggests that wave-type and pulse-type species invest a similar fraction of metabolic resources into electric signal generation, supporting previous evidence of a trade-off between signal amplitude and frequency. We then consider a comparative and evolutionary framework in which to interpret and guide future studies. We suggest that species differences in signal generation and plasticity, when considered in an energetics context, will not only help to evaluate the role of energetic constraints in the evolution of signal diversity but also lead to important general insights into the energetics of bioelectric signal generation.

Modeling σ-Bond Activations by Nickel(0) Beyond Common Approximations: How Accurately Can We Describe Closed-Shell Oxidative Addition Reactions Mediated by Low-Valent Late 3d Transition Metal?

Science.gov (United States)

Hu, Lianrui; Chen, Kejuan; Chen, Hui

2017-10-10

Accurate modelings of reactions involving 3d transition metals (TMs) are very challenging to both ab initio and DFT approaches. To gain more knowledge in this field, we herein explored typical σ-bond activations of H-H, C-H, C-Cl, and C-C bonds promoted by nickel(0), a low-valent late 3d TM. For the key parameters of activation energy (ΔE ‡ ) and reaction energy (ΔE R ) for these reactions, various issues related to the computational accuracy were systematically investigated. From the scrutiny of convergence issue with one-electron basis set, augmented (A) basis functions are found to be important, and the CCSD(T)/CBS level with complete basis set (CBS) limit extrapolation based on augmented double-ζ and triple-ζ basis pair (ADZ and ATZ), which produces deviations below 1 kcal/mol from the reference, is recommended for larger systems. As an alternative, the explicitly correlated F12 method can accelerate the basis set convergence further, especially after its CBS extrapolations. Thus, the CCSD(T)-F12/CBS(ADZ-ATZ) level with computational cost comparable to the conventional CCSD(T)/CBS(ADZ-ATZ) level, is found to reach the accuracy of the conventional CCSD(T)/A5Z level, which produces deviations below 0.5 kcal/mol from the reference, and is also highly recommendable. Scalar relativistic effects and 3s3p core-valence correlation are non-negligible for achieving chemical accuracy of around 1 kcal/mol. From the scrutiny of convergence issue with the N-electron basis set, in comparison with the reference CCSDTQ result, CCSD(T) is found to be able to calculate ΔE ‡ quite accurately, which is not true for the ΔE R calculations. Using highest-level CCSD(T) results of ΔE ‡ in this work as references, we tested 18 DFT methods and found that PBE0 and CAM-B3LYP are among the three best performing functionals, irrespective of DFT empirical dispersion correction. With empirical dispersion correction included, ωB97XD is also recommendable due to its improved

2,1,3-Benzothiadiazole: Study of its structure, energetics and aromaticity

International Nuclear Information System (INIS)

Miranda, Margarida S.; Matos, M. Agostinha R.; Morais, Victor M.F.; Liebman, Joel F.

2012-01-01

Highlights: ► Enthalpies of formation of 2,1,3-benzothiadiazole were determined. ► The structure of 2,1,3-benzothiadiazole was obtained from DFT calculations. ► Calculations allowed estimation of enthalpy of formation in gas phase. ► The aromaticity was evaluated by analysis of NICS values. - Abstract: The present work reports an experimental study on the energetics of 2,1,3-benzothiadiazole and a computational study on its structure, energetics and aromaticity. In the experimental part the standard (p° = 0.1 MPa) massic energy of combustion, at T = 298.15 K, was measured by rotating bomb combustion calorimetry, in oxygen, and allowed the calculation of the respective standard molar enthalpy of formation, in the crystalline phase, at T = 298.15 K. The standard molar enthalpy of sublimation, at T = 298.15 K, was measured by high-temperature Calvet microcalorimetry. From the combination of data obtained by both techniques we were able to calculate the respective standard molar enthalpy of formation, in the gas phase, at T = 298.15 K: (276.6 ± 2.5) kJ · mol −1 . This thermochemical parameter was compared with estimates obtained from high level ab initio quantum chemical calculations using the G3(MP2)//B3LYP composite method and various appropriately chosen reactions. The molecular structure of 2,1,3-benzothiadiazole was obtained from DFT calculations with the B3LYP density functional and various basis sets: 6-31G(d), 6-311(d,p), 6-311+G(3df,2p), aug-ccpVTZ and aug-ccpVQZ and its aromaticity and that of some related molecules were evaluated by analysis of nucleus independent chemical shifts (NICS) values.

Amorphous-tetrahedral diamondlike carbon layered structures resulting from film growth energetics

Science.gov (United States)

Siegal, M. P.; Barbour, J. C.; Provencio, P. N.; Tallant, D. R.; Friedmann, T. A.

1998-08-01

High-resolution transmission electron microscopy (HRTEM) shows that amorphous-tetrahedral diamondlike carbon (a-tC) films grown by pulsed-laser deposition on Si(100) consist of three-to-four layers, depending on the growth energetics. We estimate the density of each layer using both HRTEM image contrast and Rutherford backscattering spectrometry. The first carbon layer and final surface layer have relatively low density. The bulk of the film between these two layers has higher density. For films grown under the most energetic conditions, there exists a superdense a-tC layer between the interface and bulk layers. The density of all four layers, and the thickness of the surface and interfacial layers, correlate well with the energetics of the depositing carbon species.

Bio-energetic rehabilitation of human health with use of therapeutic fasting

International Nuclear Information System (INIS)

Kechutkina, E.M.; Inyushin, V.M.; Asanov, D.R.

2000-01-01

The work devoted to study of mothers' and children's coming from ecologically unfavorable regions rehabilitation measures effectiveness and health improvement in condition of sanatorium-resort conditions. Comprehensive approach was developed in this direction. The approach includes of bio-energetic, psychologic, clearing measures in combination with weight-out faltering and observation of health status with help of electro-physiological methods. In result of conducted study and following analysis positive influence of hunger (in complex with resonance photoactivation bio-energetic excesses, psycho-training) process of bio-energetic rehabilitation of human health. It is concluded that most powerful energizing of reserve opportunities of body takes place at complete refusal from food and transition on internal nourishment (endogenous) that was confirm at 7-day festering by indexes of homeostasis shift

Rapid decompression and desorption induced energetic failure in coal

Directory of Open Access Journals (Sweden)

Shugang Wang

2015-06-01

Full Text Available In this study, laboratory experiments are conducted to investigate the rapid decompression and desorption induced energetic failure in coal using a shock tube apparatus. Coal specimens are recovered from Colorado at a depth of 610 m. The coal specimens are saturated with the strong sorbing gas CO2 for a certain period and then the rupture disc is suddenly broken on top of the shock tube to generate a shock wave propagating upwards and a rarefaction wave propagating downwards through the specimen. This rapid decompression and desorption has the potential to cause energetic fragmentation in coal. Three types of behaviors in coal after rapid decompression are found, i.e. degassing without fragmentation, horizontal fragmentation, and vertical fragmentation. We speculate that the characteristics of fracture network (e.g. aperture, spacing, orientation and stiffness and gas desorption play a role in this dynamic event as coal can be considered as a dual porosity, dual permeability, dual stiffness sorbing medium. This study has important implications in understanding energetic failure process in underground coal mines such as coal gas outbursts.

Energetics and efficiency of a molecular motor model

International Nuclear Information System (INIS)

Fogedby, Hans C; Svane, Axel

2013-01-01

The energetics and efficiency of a linear molecular motor model proposed by Mogilner et al are analyzed from an analytical point of view. The model, which is based on protein friction with a track, is described by coupled Langevin equations for the motion in combination with coupled master equations for the ATP hydrolysis. Here the energetics and efficiency of the motor are addressed using a many body scheme with focus on the efficiency at maximum power (EMP). It is found that the EMP is reduced from about 10% in a heuristic description of the motor to about 1 per mille when incorporating the full motor dynamics, owing to the strong dissipation associated with the motor action. (paper)

Nanoclusters in bcc-Fe containing vacancies, copper and nickel: Structure and energetics

International Nuclear Information System (INIS)

Al-Motasem, A.T.; Posselt, M.; Bergner, F.

2011-01-01

of the clusters and the capillary model, compact and rather accurate analytical formulae for the total binding energy have been derived from the results of the atomistic simulations. Other important energetic characteristics of clusters, e.g. monomer or dimer binding energies, can be easily obtained from these analytical expressions and can be used in rate theory or object kinetic Monte Carlo simulations of nanocluster evolution.

Identifying Reaction Pathways and their Environments

DEFF Research Database (Denmark)

Maronsson, Jon Bergmann

Finding the mechanisms and estimating the rate of chemical reactions is an essential part of modern research of atomic scale systems. In this thesis, the application of well established methods for reaction rates and paths to important systems for hydrogen storage is considered before developing...... extensions to further identify the reaction environment for a more accurate rate. Complex borohydrides are materials of high hydrogen storage capacity and high thermodynamic stability (too high for hydrogen storage). In an effort to gain insight into the structural transitions of two such materials, Ca(BH4......-interstitial defects. In good agreement with the experiments, C3-type rotations activate at lower temperature than C2-type rotations. In order to investigate the environment of reaction pathways, a method for finding the ridge between first order saddle points on a multidimensional surface was developed...

Design and operation of the pellet charge exchange diagnostic for measurement of energetic confined alphas and tritons on TFTR

International Nuclear Information System (INIS)

Medley, S.S.; Duong, H.H.

1996-05-01

Radially-resolved energy and density distributions of the energetic confined alpha particles in D-T experiments on TFTR are being measured by active neutral particle analysis using low-Z impurity pellet injection. When injected into a high temperature plasma, an impurity pellet (e.g. Lithium or Boron) rapidly ablates forming an elongated cloud which is aligned with the magnetic field and moves with the pellet. This ablation cloud provides a dense target with which the alpha particles produced in D-T fusion reactions can charge exchange. A small fraction of the alpha particles incident on the pellet ablation cloud will be converted to helium neutrals whose energy is essentially unchanged by the charge transfer process. By measuring the resultant helium neutrals escaping from the plasma using a mass and energy resolving charge exchange analyzer, this technique offers a direct measurement of the energy distribution of the incident high-energy alpha particles. Other energetic ion species can be detected as well, such as tritons generated in D-D plasmas and H or He 3 RF-driven minority ion tails. The diagnostic technique and its application on TFTR are described in detail

Nuclear energetics as environmentally affable source - present and and future

International Nuclear Information System (INIS)

Suchomel, J.

2002-01-01

In this paper the situation in nuclear energetics in the world in 2000 year is presented. Climatic changes initiated by burning of the fossil fuels an influence of nuclear energetics are discussed. Author informs that European Union and U.S.A. supports developing of nuclear energetics. Nuclear phobia from radiation risk of some inhabitants is compared with risks of other man activities. Possibilities of the electricity production by alternative sources are compared. Liability of the Slovak Republic for decommissioning of two reactor of the V-1 Jaslovske Bohunice NPP in 2006 and 2008, which is compared with the Program of safety improvement of these reactors are discussed. Author and Slovak Nuclear Society accept gladly the suggestion of government of the Slovak Republic that they reassess this liability. The best alternative for decommissioned Jaslovske Bohunice NPP will be the completion of the 3 rd and 4 th blocks of the Mochovce NPP

Accurate measurements of neutron activation cross sections

International Nuclear Information System (INIS)

Semkova, V.

1999-01-01

The applications of some recent achievements of neutron activation method on high intensity neutron sources are considered from the view point of associated errors of cross sections data for neutron induced reaction. The important corrections in -y-spectrometry insuring precise determination of the induced radioactivity, methods for accurate determination of the energy and flux density of neutrons, produced by different sources, and investigations of deuterium beam composition are considered as factors determining the precision of the experimental data. The influence of the ion beam composition on the mean energy of neutrons has been investigated by measurement of the energy of neutrons induced by different magnetically analysed deuterium ion groups. Zr/Nb method for experimental determination of the neutron energy in the 13-15 MeV energy range allows to measure energy of neutrons from D-T reaction with uncertainty of 50 keV. Flux density spectra from D(d,n) E d = 9.53 MeV and Be(d,n) E d = 9.72 MeV are measured by PHRS and foil activation method. Future applications of the activation method on NG-12 are discussed. (author)

Long-lasting injection of solar energetic electrons into the heliosphere

Science.gov (United States)

Dresing, N.; Gómez-Herrero, R.; Heber, B.; Klassen, A.; Temmer, M.; Veronig, A.

2018-05-01

Context. The main sources of solar energetic particle (SEP) events are solar flares and shocks driven by coronal mass ejections (CMEs). While it is generally accepted that energetic protons can be accelerated by shocks, whether or not these shocks can also efficiently accelerate solar energetic electrons is still debated. In this study we present observations of the extremely widespread SEP event of 26 Dec 2013 To the knowledge of the authors, this is the widest longitudinal SEP distribution ever observed together with unusually long-lasting energetic electron anisotropies at all observer positions. Further striking features of the event are long-lasting SEP intensity increases, two distinct SEP components with the second component mainly consisting of high-energy particles, a complex associated coronal activity including a pronounced signature of a shock in radio type-II observations, and the interaction of two CMEs early in the event. Aims: The observations require a prolonged injection scenario not only for protons but also for electrons. We therefore analyze the data comprehensively to characterize the possible role of the shock for the electron event. Methods: Remote-sensing observations of the complex solar activity are combined with in situ measurements of the particle event. We also apply a graduated cylindrical shell (GCS) model to the coronagraph observations of the two associated CMEs to analyze their interaction. Results: We find that the shock alone is likely not responsible for this extremely wide SEP event. Therefore we propose a scenario of trapped energetic particles inside the CME-CME interaction region which undergo further acceleration due to the shock propagating through this region, stochastic acceleration, or ongoing reconnection processes inside the interaction region. The origin of the second component of the SEP event is likely caused by a sudden opening of the particle trap.

Hydro energetic inventory study from Chapecozinho river

International Nuclear Information System (INIS)

Pimenta, S.C.; Sureck, M.A.A.; Nascimento, P.R.; Kawasaki, M.; Silva Felipe, R. da.

1990-01-01

The Hydro energetic Inventory Study in Chapecozinho River Basin, Brazil is described, comparing the proposed results in 1979 with the actual review in 1989. An analysis for solution the socio-economic and environment problems is also presented. (author)

Ultrafast Vibrational Spectrometer for Engineered Nanometric Energetic Materials

National Research Council Canada - National Science Library

Dlott, Dana

2002-01-01

The proposer requested funding for laser equipment that would be used to study engineered nanometric energetic materials consisting of nanometer metal particles, passivation layers and oxidizing binders...

The composition of corotating energetic particle streams

International Nuclear Information System (INIS)

McGuire, R.E.; von Rosenvinge, T.T.; McDonald, F.B.

1978-01-01

The relative abundances of 1.5--23 MeV per nucleon ions in corotating nucleon streams are compared with ion abundances in particle events associated with solar flares and with solar and solar wind abundances. He/O and C/O ratios are found to be a factor of the order 2--3 greater in corotating streams than in flare-associated events. The distribution of H/He ratios in corotating streams is found to be much narrower and of lower average value than in flare-associated events. H/He in corotating energetic particle streams compares favorably in both lack of variability and numerical value with H/He in high-speed solar wind plasma streams. The lack of variability suggests that the source population for the corotating energetic particles is the solar wind, a suggestion consistent with acceleration of the corotating particles in interplanetary space

Green colorants based on energetic azole borates.

Science.gov (United States)

Glück, Johann; Klapötke, Thomas M; Rusan, Magdalena; Stierstorfer, Jörg

2014-11-24

The investigation of green-burning boron-based compounds as colorants in pyrotechnic formulations as alternative for barium nitrate, which is a hazard to health and to the environment, is reported. Metal-free and nitrogen-rich dihydrobis(5-aminotetrazolyl)borate salts and dihydrobis(1,3,4-triazolyl)borate salts have been synthesized and characterized by NMR spectroscopy, elemental analysis, mass spectrometry, and vibrational spectroscopy. Their thermal and energetic properties have been determined as well. Several pyrotechnic compositions using selected azolyl borate salts as green colorants were investigated. Formulations with ammonium dinitramide and ammonium nitrate as oxidizers and boron and magnesium as fuels were tested. The burn time, dominant wavelength, spectral purity, luminous intensity, and luminous efficiency as well as the thermal and energetic properties of these compositions were measured. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Nobel Prize 1992: Rudolph A. Marcus: theory of electron transfer reactions in chemical systems

International Nuclear Information System (INIS)

Ulate Segura, Diego Guillermo

2011-01-01

A review of the theory developed by Rudolph A. Marcus is presented, who for his rating to the theory of electron transfer in chemical systems was awarded the Nobel Prize in Chemistry in 1992. Marcus theory has constituted not only a good extension of the use of a spectroscopic principle, but also has provided an energy balance and the application of energy conservation for electron transfer reactions. A better understanding of the reaction coordinate is exposed in terms energetic and establishing the principles that govern the transfer of electrons, protons and some labile small molecular groups as studied at present. Also, the postulates and equations described have established predictive models of reaction time, very useful for industrial environments, biological, metabolic, and others that involve redox processes. Marcus theory itself has also constituted a large contribution to the theory of complex transition [es

DYNAMIC DEUTERIUM ENRICHMENT IN COMETARY WATER VIA ELEY–RIDEAL REACTIONS

Energy Technology Data Exchange (ETDEWEB)

Yao, Yunxi; Giapis, Konstantinos P., E-mail: giapis@cheme.caltech.edu [Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125 (United States)

2017-01-20

The deuterium-to-hydrogen ratio (D/H) in water found in the coma of Jupiter family comet (JFC) 67P/Churyumov–Gerasimenko was reported to be (5.3 ± 0.7) × 10{sup −4}, the highest among comets and three times the value for other JFCs with an ocean-like ratio. This discrepancy suggests the diverse origins of JFCs and clouds the issue of the origin of Earth’s oceanic water. Here we demonstrate that Eley–Rideal reactions between accelerated water ions and deuterated cometary surface analogs can lead to instantaneous deuterium enrichment in water scattered from the surface. The reaction proceeds with H{sub 2}O{sup +} abstracting adsorbed D atoms, forming an excited H{sub 2}DO* state, which dissociates subsequently to produce energetic HDO. Hydronium ions are also produced readily by the abstraction of H atoms, consistent with H{sub 3}O{sup +} detection and abundance in various comets. Experiments with water isotopologs and kinematic analysis on deuterated platinum surfaces confirmed the dynamic abstraction mechanism. The instantaneous fractionation process is independent of the surface temperature and may operate on the surface of cometary nuclei or dust grains, composed of deuterium-rich silicates and carbonaceous chondrites. The requisite energetic water ions have been detected in the coma of 67P in two populations. This dynamic fractionation process may temporarily increase the water D/H ratio, especially as the comet gets closer to the Sun. The magnitude of the effect depends on the water ion energy-flux and the deuterium content of the exposed cometary surfaces.

Energetics of the lithium-magnesium imide-magnesium amide and lithium hydride reaction for hydrogen storage: An ab initio study

International Nuclear Information System (INIS)

Velikokhatnyi, Oleg I.; Kumta, Prashant N.

2007-01-01

An ab initio study within the density functional theory of the recently described reversible hydrogen storage reaction Mg(NH 2 ) 2 + 2LiH ↔ Li 2 Mg(NH) 2 + 2H 2 has been conducted. The electronic structure, structural parameters, vibrational spectra, and enthalpies of formation of all the reactants and products as well as the heat of the overall reaction at zero and finite temperature have been calculated in the generalized gradient approximation (GGA) to the exchange correlation potential. The heat of the overall reaction is calculated to be 53.4 kJ/mol H 2 in contrast to the experimentally obtained overall heat of reaction of ∼44.1 kJ/mol H 2 . The difference of ∼20% between the experimental and calculated values is discussed

Progress Towards a Benchtop Energetics Capability (BRIEFING CHARTS)

National Research Council Canada - National Science Library

Fajardo, Mario E; Lewis, William K

2006-01-01

The incorporation of nanometric (sub-micron size) metal fuel and oxidizer particles into energetic materials is a promising approach to increasing significantly the systems-level performance of munitions...

Reflections on assumption of energetic politics. Viewpoint of a sceptial observer

International Nuclear Information System (INIS)

Taczanowski, S.; Pohorecki, W.

2000-01-01

The Polish assumptions of energetic politics up to 2020 have been critically assessed. Energy sources availability as well as predicted fuel prices have been discussed for interesting period. Fossil fuels and uranium have been taken into account. On the presented basis it has been concluded that rejection the nuclear option in Poland for energetics development plans up to 2020 seems to be a serious mistake

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

Science.gov (United States)

Rappoport, Dmitrij; Galvin, Cooper J; Zubarev, Dmitry Yu; Aspuru-Guzik, Alán

2014-03-11

While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and prebiotic chemistry. Chemical heuristics offer an expedient way of traversing high-dimensional reactive potential energy surfaces and are combined here with quantum chemical structure optimizations, which yield the structures and energies of the reaction intermediates and products. Application of heuristics-aided quantum chemical methodology to the formose reaction reproduces the experimentally observed reaction products, major reaction pathways, and autocatalytic cycles.

Kinetic and energetic analysis of lipid accumulation in batch culture of Rhodotorula glutinis

Energy Technology Data Exchange (ETDEWEB)

Pan, J.G.; Rhee, J.S.

1986-01-01

Kinetic and energetic analyses were made to describe the accumulation of lipid Rhodotorula glutinis more quantitatively. Accumulation of lipid in yeast was controlled by kinetic factors. The energetic efficiency of lipid formation was higher than that of growth. 18 references.

Effect of Neoclassical Transport Optimization on Energetic Ion Confinement in LHD

International Nuclear Information System (INIS)

Murakami, S.; Yamada, H.; Sasao, M.

2004-01-01

Confinement of energetic ions from neutral beam injection heating is investigated by changing the magnetic field configuration of the Large Helical Device from a classical heliotron configuration to an optimized neoclassical transport configuration to a level typical of ''advanced stellarators.'' The experimental results show the highest count rate of fast neutral particles not in the optimized configuration but in the inward-shifted one. The GNET simulation results show a relatively good agreement with the experimental results, and they also show a lower energy loss rate in the optimized configuration. This contradiction can be explained by the radial profile of the energetic ions. The relatively good agreement between experimental and simulation results suggest that ripple transport (neoclassical) dominates the energetic ion confinement and that the optimization process is effective in improving confinement in helical systems

MESSENGER observations of transient bursts of energetic electrons in Mercury's magnetosphere.

Science.gov (United States)

Ho, George C; Krimigis, Stamatios M; Gold, Robert E; Baker, Daniel N; Slavin, James A; Anderson, Brian J; Korth, Haje; Starr, Richard D; Lawrence, David J; McNutt, Ralph L; Solomon, Sean C

2011-09-30

The MESSENGER spacecraft began detecting energetic electrons with energies greater than 30 kilo-electron volts (keV) shortly after its insertion into orbit about Mercury. In contrast, no energetic protons were observed. The energetic electrons arrive as bursts lasting from seconds to hours and are most intense close to the planet, distributed in latitude from the equator to the north pole, and present at most local times. Energies can exceed 200 keV but often exhibit cutoffs near 100 keV. Angular distributions of the electrons about the magnetic field suggest that they do not execute complete drift paths around the planet. This set of characteristics demonstrates that Mercury's weak magnetic field does not support Van Allen-type radiation belts, unlike all other planets in the solar system with internal magnetic fields.

THE EFFECT OF EXTERNAL TRANSPORT ON ENERGETIC EFFICIENCY OF BIODIESEL PRODUCTION

Directory of Open Access Journals (Sweden)

Olga Anna Orynycz

2017-03-01

Full Text Available In several our publications energetic efficiency of biofuel production was defined as a ratio of the amount of energy obtained in a form of biofuel to the sum of energy contributions necessary to conduct production processes on all the production stages. It was also shown that such a definition enables subsequent inclusion of production steps due to additivity of reciprocals of energetic efficiency determined separately for each step. In the present work, several scenarios of the transport of biomass between plantation and industrial facility converting biomass into biofuel are considered, appropriate values of energetic efficiency are computed and compared. The analysis is confined to biodiesel production based on rapeseed. The results show substantial differences caused by various approaches to that stage of transport.

Reaction Wheel Disturbance Model Extraction Software - RWDMES

Science.gov (United States)

Blaurock, Carl

2009-01-01

The RWDMES is a tool for modeling the disturbances imparted on spacecraft by spinning reaction wheels. Reaction wheels are usually the largest disturbance source on a precision pointing spacecraft, and can be the dominating source of pointing error. Accurate knowledge of the disturbance environment is critical to accurate prediction of the pointing performance. In the past, it has been difficult to extract an accurate wheel disturbance model since the forcing mechanisms are difficult to model physically, and the forcing amplitudes are filtered by the dynamics of the reaction wheel. RWDMES captures the wheel-induced disturbances using a hybrid physical/empirical model that is extracted directly from measured forcing data. The empirical models capture the tonal forces that occur at harmonics of the spin rate, and the broadband forces that arise from random effects. The empirical forcing functions are filtered by a physical model of the wheel structure that includes spin-rate-dependent moments (gyroscopic terms). The resulting hybrid model creates a highly accurate prediction of wheel-induced forces. It accounts for variation in disturbance frequency, as well as the shifts in structural amplification by the whirl modes, as the spin rate changes. This software provides a point-and-click environment for producing accurate models with minimal user effort. Where conventional approaches may take weeks to produce a model of variable quality, RWDMES can create a demonstrably high accuracy model in two hours. The software consists of a graphical user interface (GUI) that enables the user to specify all analysis parameters, to evaluate analysis results and to iteratively refine the model. Underlying algorithms automatically extract disturbance harmonics, initialize and tune harmonic models, and initialize and tune broadband noise models. The component steps are described in the RWDMES user s guide and include: converting time domain data to waterfall PSDs (power spectral

Solar Energetic Particle Studies with PAMELA

Science.gov (United States)

Bravar, U.; Christian, E. R.; deNolfo, Georgia; Ryan, J. M.; Stochaj, S.

2011-01-01

The origin of the high-energy solar energetic particles (SEPs) may conceivably be found in composition signatures that reflect the elemental abundances of the low corona and chromosphere vs. the high corona and solar wind. The presence of secondaries, such as neutrons and positrons, could indicate a low coronal origin of these particles. Velocity dispersion of different species and over a wide energy range can be used to determine energetic particle release times at the Sun. Together with multi-wavelength imaging, in- situ observations of a variety of species, and coverage over a wide energy range provide a critical tool in identifying the origin of SEPs, understanding the evolution of these events within the context of solar active regions, and constraining the acceleration mechanisms at play. The Payload for Antimatter Matter Exploration and Light-nuclei Astrophysics (PAMELA)instrument, successfully launched in 2006 and expected to remain operational until at least the beginning of 2012, measures energetic particles in the same energy range as ground-based neutron monitors, and lower energies as well. It thus bridges the gap between low energy in-situ observations and ground-based Ground Level Enhancements (GLE) observations. It can measure the charge (up to Z=6) and atomic number of the detected particles, and it can identify and measure positrons and detect neutrons-an unprecedented array of data channels that we can bring to bear on the origin of high-energy SEPs. We present prelimiary results on the for the 2006 December 13 solar flare and GLE and the 2011 March 21 solar flare, both registering proton and helium enhancements in PAMELA. Together with multi- spacecraft contextual data and modeling, we discuss the PAMELA results in the context of the different acceleration mechanisms at play.

Kinetic Simulation and Energetic Neutral Atom Imaging of the Magnetosphere

Science.gov (United States)

Fok, Mei-Ching H.

2011-01-01

Advanced simulation tools and measurement techniques have been developed to study the dynamic magnetosphere and its response to drivers in the solar wind. The Comprehensive Ring Current Model (CRCM) is a kinetic code that solves the 3D distribution in space, energy and pitch-angle information of energetic ions and electrons. Energetic Neutral Atom (ENA) imagers have been carried in past and current satellite missions. Global morphology of energetic ions were revealed by the observed ENA images. We have combined simulation and ENA analysis techniques to study the development of ring current ions during magnetic storms and substorms. We identify the timing and location of particle injection and loss. We examine the evolution of ion energy and pitch-angle distribution during different phases of a storm. In this talk we will discuss the findings from our ring current studies and how our simulation and ENA analysis tools can be applied to the upcoming TRIO-CINAMA mission.

A Practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules.

Science.gov (United States)

Mendieta-Moreno, Jesús I; Marcos-Alcalde, Iñigo; Trabada, Daniel G; Gómez-Puertas, Paulino; Ortega, José; Mendieta, Jesús

2015-01-01

Quantum mechanics/molecular mechanics (QM/MM) methods are excellent tools for the modeling of biomolecular reactions. Recently, we have implemented a new QM/MM method (Fireball/Amber), which combines an efficient density functional theory method (Fireball) and a well-recognized molecular dynamics package (Amber), offering an excellent balance between accuracy and sampling capabilities. Here, we present a detailed explanation of the Fireball method and Fireball/Amber implementation. We also discuss how this tool can be used to analyze reactions in biomolecules using steered molecular dynamics simulations. The potential of this approach is shown by the analysis of a reaction catalyzed by the enzyme triose-phosphate isomerase (TIM). The conformational space and energetic landscape for this reaction are analyzed without a priori assumptions about the protonation states of the different residues during the reaction. The results offer a detailed description of the reaction and reveal some new features of the catalytic mechanism. In particular, we find a new reaction mechanism that is characterized by the intramolecular proton transfer from O1 to O2 and the simultaneous proton transfer from Glu 165 to C2. Copyright © 2015 Elsevier Inc. All rights reserved.

Mode structure symmetry breaking of energetic particle driven beta-induced Alfvén eigenmode

Science.gov (United States)

Lu, Z. X.; Wang, X.; Lauber, Ph.; Zonca, F.

2018-01-01

The mode structure symmetry breaking of energetic particle driven Beta-induced Alfvén Eigenmode (BAE) is studied based on global theory and simulation. The weak coupling formula gives a reasonable estimate of the local eigenvalue compared with global hybrid simulation using XHMGC. The non-perturbative effect of energetic particles on global mode structure symmetry breaking in radial and parallel (along B) directions is demonstrated. With the contribution from energetic particles, two dimensional (radial and poloidal) BAE mode structures with symmetric/asymmetric tails are produced using an analytical model. It is demonstrated that the symmetry breaking in radial and parallel directions is intimately connected. The effects of mode structure symmetry breaking on nonlinear physics, energetic particle transport, and the possible insight for experimental studies are discussed.

Status, problems and perspectives of the education on nuclear energetics and nuclear safety within the Technical University of Sofia

International Nuclear Information System (INIS)

Lakov, M.; Bonev, B.; Stoyanov, S.; Velev, V.

2004-01-01

Education on nuclear energetic within the Technical University of Sofia is conducted since 1966 within the framework of the specialty 'Thermal energetic' at that time, and since 1973, within the specialty 'Thermal and nuclear energetic'. In 1986 is opened a college on nuclear energetic teaching on specialty 'Nuclear Energetic' and 'Automation in Energetic'. Since 1998 the department 'Thermal and nuclear energetic' is the only one within the Republic of Bulgaria having the legal rights to train 'engineers-bachelors' and 'engineers-master of science' on 'Thermal and nuclear energetic', as well as doctors - engineers of the same specialty. The bachelor course is graduated from between 40 and 60 students annually. The training within the bachelor level is 4 years and finishes by defending diploma thesis. Part of the graduated bachelors (between 20 and 30 students) are closely specialized in the area of Nuclear Energetic. The specialization is trained through preparation of diploma thesis within the nuclear area. The master course has 3 semesters including preparation of diploma thesis. Within the master level are prepared 25 students annually. Within the sub-division 'Nuclear Energetic' are promulgated between 2 and 4 competitions for preparation of doctoral thesis annually. At the moment 7 students are preparing doctoral thesis. Graduated engineers on 'Nuclear Energetic' are engaged as operative personnel mainly in Kozloduy NPP. The rest of them are engaged within the engineering and scientific organizations, connected to nuclear energetic

Multi-spacecraft observations and transport simulations of solar energetic particles for the May 17th 2012 event

Science.gov (United States)

Battarbee, M.; Guo, J.; Dalla, S.; Wimmer-Schweingruber, R.; Swalwell, B.; Lawrence, D. J.

2018-05-01

Context. The injection, propagation and arrival of solar energetic particles (SEPs) during eruptive solar events is an important and current research topic of heliospheric physics. During the largest solar events, particles may have energies up to a few GeVs and sometimes even trigger ground-level enhancements (GLEs) at Earth. These large SEP events are best investigated through multi-spacecraft observations. Aims: We aim to study the first GLE-event of solar cycle 24, from 17th May 2012, using data from multiple spacecraft (SOHO, GOES, MSL, STEREO-A, STEREO-B and MESSENGER). These spacecraft are located throughout the inner heliosphere, at heliocentric distances between 0.34 and 1.5 astronomical units (au), covering nearly the whole range of heliospheric longitudes. Methods: We present and investigate sub-GeV proton time profiles for the event at several energy channels, obtained via different instruments aboard the above spacecraft. We investigated issues caused by magnetic connectivity, and present results of three-dimensional SEP propagation simulations. We gathered virtual time profiles and perform qualitative and quantitative comparisons with observations, assessed longitudinal injection and transport effects as well as peak intensities. Results: We distinguish different time profile shapes for well-connected and weakly connected observers, and find our onset time analysis to agree with this distinction. At select observers, we identify an additional low-energy component of Energetic Storm Particles (ESPs). Using well-connected observers for normalisation, our simulations are able to accurately recreate both time profile shapes and peak intensities at multiple observer locations. Conclusions: This synergetic approach combining numerical modelling with multi-spacecraft observations is crucial for understanding the propagation of SEPs within the interplanetary magnetic field. Our novel analysis provides valuable proof of the ability to simulate SEP propagation

A new method for determining gas phase heat of formation of aromatic energetic compounds

Energy Technology Data Exchange (ETDEWEB)

Keshavarz, Mohammad H. [Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P. O. Box 83145/115 (Iran); Tehrani, Masoud K. [Department of Physics, Malek-ashtar University of Technology, Shahin-shahr P. O. Box 83145/115 (Iran)

2007-04-15

A new correlation is introduced for desk calculation of gas phase heat of formation of aromatic energetic compounds that contain the elements of carbon, hydrogen, nitrogen and oxygen. Predicted gas phase heats of formation for 26 energetic compounds have a root mean square of deviation from experiment of 20.67 kJ/mol, which is in good agreement with respect to measured values of oxygen-lean and oxygen-rich aromatic energetic compounds. (Abstract Copyright [2007], Wiley Periodicals, Inc.)

Numerical analysis of energetic particle stabilization of ballooning modes in finite-aspect-ratio tokamaks

International Nuclear Information System (INIS)

He Qibing; Peng Qiyang; Qu Wenxiao

1993-09-01

The effect of energetic trapped particles on the stabilization of ballooning modes in finite-aspect-ratio tokamaks is numerically analyzed. The numerical solution of boundary value problem of an integro-differential equation is successfully obtained by RKF integral method with variable step size. The results show that the instability domain of ballooning modes becomes small along with the increase of energetic particles pressure. The energetic trapped particles can partially or completely suppress the instability of ballooning modes

Novel design concepts for generating intense accelerator based beams of mono-energetic fast neutrons

International Nuclear Information System (INIS)

Franklyn, C.B.; Govender, K.; Guzek, J.; Beer, A. de; Tapper, U.A.S.

2001-01-01

Full text: Successful application of neutron techniques in research, medicine and industry depends on the availability of suitable neutron sources. This is particularly important for techniques that require mono-energetic fast neutrons with well defined energy spread. There are a limited number of nuclear reactions available for neutron production and often the reaction yield is low, particularly for thin targets required for the production of mono-energetic neutron beams. Moreover, desired target materials are often in a gaseous form, such as the reactions D(d,n) 3 He and T(d,n) 3 He, requiring innovative design of targets, with sufficient target pressure and particle beam handling capability. Additional requirements, particularly important in industrial applications, and for research institutions with limited funds, are the cost effectiveness as well as small size, coupled with reliable and continuous operation of the system. Neutron sources based on high-power, compact radio-frequency quadrupole (RFQ) linacs can satisfy these criteria, if used with a suitable target system. This paper discusses the characteristics of a deuteron RFQ linear accelerator system coupled to a high pressure differentially pumped deuterium target. Such a source, provides in excess of 10 10 mono- energetic neutrons per second with minimal slow neutron and gamma-ray contamination, and is utilised for a variety of applications in the field of mineral identification and materials diagnostics. There is also the possibility of utilising a proposed enhanced system for isotope production. The RFQ linear accelerator consists of: 1) Deuterium 25 keV ion source injector; 2) Two close-coupled RFQ resonators, each powered by an rf amplifier supplying up to 300 kW of peak power at 425 MHz; 3) High energy beam transport system consisting of a beam line, a toroid for beam current monitoring, two steering magnets and a quadrupole triplet for beam focusing. Basic technical specifications of the RFQ linac

Collective phenomena with energetic particles in fusion plasmas

International Nuclear Information System (INIS)

Breizman, B.N.; Berk, H.L.; Candy, J.

2001-01-01

Recent progress in the theory of collective modes driven by energetic particles, as well as interpretations of fast particle effects observed in fusion-related experiments, are described. New developments in linear theory include: (a) Alfven-mode frequency gap widening due to energetic trapped ions, (b) interpretation of JET results for plasma pressure effect on TAE modes, and (c) ''counter'' propagation of TAE modes due to trapped fast ion anisotropy. The new nonlinear results are: (a) theoretical explanation for the pitchfork splitting effect observed in TAE experiments on JET, (b) existence of coherent structures with strong frequency chirping due to kinetic instability, (c) self-consistent nonlinear theory for fishbone instabilities, and (d) intermittent quasilinear diffusion model for anomalous fast particle losses. (author)

Collective phenomena with energetic particles in fusion plasmas

International Nuclear Information System (INIS)

Breizman, B.N.; Berk, H.L.; Candy, J.

1999-01-01

Recent progress in the theory of collective modes driven by energetic particles, as well as interpretations of fast particle effects observed in fusion-related experiments, are described. New developments in linear theory include: (a) Alfven-mode frequency gap widening due to energetic trapped ions, (b) interpretation of JET results for plasma pressure effect on TAE modes, and (c) 'counter' propagation of TAE modes due to trapped fast ion anisotropy. The new nonlinear results are: (a) theoretical explanation for the pitchfork splitting effect observed in TAE experiments on JET, (b) existence of coherent structures with strong frequency chirping due to kinetic instability, (c) self-consistent nonlinear theory for fishbone instabilities, and (d) intermittent quasilinear diffusion model for anomalous fast particle losses. (author)

Erosion tests of materials by energetic particle beams

Energy Technology Data Exchange (ETDEWEB)

Schechter, D.E.; Tsai, C.C.; Sluss, F.; Becraft, W.R.; Hoffman, D.J.

1985-01-01

The internal components of magnetic fusion devices must withstand erosion from and high heat flux of energetic plasma particles. The selection of materials for the construction of these components is important to minimize contamination of the plasma. In order to study various materials' comparative resistance to erosion by energetic particles and their ability to withstand high heat flux, water-cooled copper swirl tubes coated or armored with various materials were subjected to bombardment by hydrogen and helium particle beams. Materials tested were graphite, titanium carbide (TiC), chromium, nickel, copper, silver, gold, and aluminum. Details of the experimental arrangement and methods of application or attachment of the materials to the copper swirl tubes are presented. Results including survivability and mass losses are discussed.

Energetic particles and ionization in the nighttime middle and low latitude ionosphere

International Nuclear Information System (INIS)

Voss, H.D.; Smith, L.G.

1977-01-01

Seven Nike Apache rockets, each equipped with an energetic particle spectrometer (12 E 80 keV) and electron-density experiments, were launched from Wallops Island, Virginia and Chilca, Peru, under varying geomagnetic conditions near midnight. At Wallops Island the energetic particle flux (E 40 keV) is found to be strongly dependent on Kp. The pitch-angle distribution is asymmetrical about a peak at 90 D signifying a predominately quasi-trapped flux and explaining the linear increase of count rate with altitute in the altitude region 120 to 200 km. The height-averaged ionization rates derived from the electron-density profiles are consistent with the rates calculated from the observed total particle flux for magnetic index Kp 3. In the region 90 to 110 km it is found that the nighttime ionization is primarily a result of Ly-beta radiation from the geocorona and interplanetary hydrogen for even very disturbed conditions. Below 90 km during rather disturbed conditions energetic electrons can be a significant ionization source. Two energetic particle precipitation zones have been identified at midlatitudes

Energetic particles and ionization in the nighttime middle and low latitude ionosphere

Science.gov (United States)

Voss, H. D.; Smith, L. G.

1977-01-01

Seven Nike Apache rockets, each equipped with an energetic particle spectrometer (12 E 80 keV) and electron-density experiments, were launched from Wallops Island, Virginia and Chilca, Peru, under varying geomagnetic conditions near midnight. At Wallops Island the energetic particle flux (E 40 keV) is found to be strongly dependent on Kp. The pitch-angle distribution is asymmetrical about a peak at 90 D signifying a predominately quasi-trapped flux and explaining the linear increase of count rate with altitute in the altitude region 120 to 200 km. The height-averaged ionization rates derived from the electron-density profiles are consistent with the rates calculated from the observed total particle flux for magnetic index Kp 3. In the region 90 to 110 km it is found that the nighttime ionization is primarily a result of Ly-beta radiation from the geocorona and interplanetary hydrogen for even very disturbed conditions. Below 90 km during rather disturbed conditions energetic electrons can be a significant ionization source. Two energetic particle precipitation zones have been identified at midlatitudes.

Organic tank safety project: Preliminary results of energetics and thermal behavior studies of model organic nitrate and/or nitrite mixtures and a simulated organic waste

International Nuclear Information System (INIS)

Scheele, R.D.; Sell, R.L.; Sobolik, J.L.; Burger, L.L.

1995-08-01

As a result of years of production and recovery of nuclear defense materials and subsequent waste management at the Hanford Site, organic-bearing radioactive high-level wastes (HLW) are currently stored in large (up to 3. ML) single-shell storage tanks (SSTs). Because these wastes contain both fuels (organics) and the oxidants nitrate and nitrite, rapid energetic reactions at certain conditions could occur. In support of Westinghouse Hanford Company's (WHC) efforts to ensure continued safe storage of these organic- and oxidant-bearing wastes and to define the conditions necessary for reactions to occur, we measured the thermal sensitivities and thermochemical and thermokinetic properties of mixtures of selected organics and sodium nitrate and/or nitrite and a simulated Hanford organic-bearing waste using thermoanalytical technologies. These thermoanalytical technologies are used by chemical reactivity hazards evaluation organizations within the chemical industry to assess chemical reaction hazards

Organic tank safety project: Preliminary results of energetics and thermal behavior studies of model organic nitrate and/or nitrite mixtures and a simulated organic waste

Energy Technology Data Exchange (ETDEWEB)

Scheele, R.D.; Sell, R.L.; Sobolik, J.L.; Burger, L.L.

1995-08-01

As a result of years of production and recovery of nuclear defense materials and subsequent waste management at the Hanford Site, organic-bearing radioactive high-level wastes (HLW) are currently stored in large (up to 3. ML) single-shell storage tanks (SSTs). Because these wastes contain both fuels (organics) and the oxidants nitrate and nitrite, rapid energetic reactions at certain conditions could occur. In support of Westinghouse Hanford Company`s (WHC) efforts to ensure continued safe storage of these organic- and oxidant-bearing wastes and to define the conditions necessary for reactions to occur, we measured the thermal sensitivities and thermochemical and thermokinetic properties of mixtures of selected organics and sodium nitrate and/or nitrite and a simulated Hanford organic-bearing waste using thermoanalytical technologies. These thermoanalytical technologies are used by chemical reactivity hazards evaluation organizations within the chemical industry to assess chemical reaction hazards.

Energetic utilization of dietary fiber in pigs

NARCIS (Netherlands)

Rijnen, M.M.J.A.

2003-01-01

The energetic utilization of fermentable dietary fiber (fDF) of different fiber sources and its relation to physical activity and housing conditions was studied in three experiments. In all experiments the daily intake of digestible nutrients, nitrogen and energy balances, heat production, and

Temperature dependence on plasma-induced damage and chemical reactions in GaN etching processes using chlorine plasma

Science.gov (United States)

Liu, Zecheng; Ishikawa, Kenji; Imamura, Masato; Tsutsumi, Takayoshi; Kondo, Hiroki; Oda, Osamu; Sekine, Makoto; Hori, Masaru

2018-06-01

Plasma-induced damage (PID) on GaN was optimally reduced by high-temperature chlorine plasma etching. Energetic ion bombardments primarily induced PID involving stoichiometry, surface roughness, and photoluminescence (PL) degradation. Chemical reactions under ultraviolet (UV) irradiation and chlorine radical exposure at temperatures higher than 400 °C can be controlled by taking into account the synergism of simultaneous photon and radical irradiations to effectively reduce PID.

Association between magnetic field fluctuations and energetic particle bursts in the earth's magnetotail

Science.gov (United States)

Lui, A. T. Y.; Krimigis, S. M.; Armstrong, T. P.

1982-01-01

The association between energetic protons (0.29-0.50 MeV) and simultaneous local fluctuations of magnetic field at 35 to 45 earth radii in the magnetotail is examined statistically with data from APL/JHU particle telescopes aboard IMP 7 and IMP 8. About four satellite years of 5.5 min averaged measurements are used in this study. In addition to confirming that the level of magnetic field fluctuations generally increases with the presence of energetic protons and their streaming anisotropy, it is found that increases in occurrence frequency of streaming of energetic protons are ordered far better by magnetic field fluctuations than by proximity to the neutral sheet. However, the presence of large magnetic field fluctuations (delta B greater than 5 nT or delta B/B greater than 50%) is neither a necessary nor a sufficient condition for the detection of large streaming in energetic protons.

Discrete sensors distribution for accurate plantar pressure analyses.

Science.gov (United States)

Claverie, Laetitia; Ille, Anne; Moretto, Pierre

2016-12-01

The aim of this study was to determine the distribution of discrete sensors under the footprint for accurate plantar pressure analyses. For this purpose, two different sensor layouts have been tested and compared, to determine which was the most accurate to monitor plantar pressure with wireless devices in research and/or clinical practice. Ten healthy volunteers participated in the study (age range: 23-58 years). The barycenter of pressures (BoP) determined from the plantar pressure system (W-inshoe®) was compared to the center of pressures (CoP) determined from a force platform (AMTI) in the medial-lateral (ML) and anterior-posterior (AP) directions. Then, the vertical ground reaction force (vGRF) obtained from both W-inshoe® and force platform was compared for both layouts for each subject. The BoP and vGRF determined from the plantar pressure system data showed good correlation (SCC) with those determined from the force platform data, notably for the second sensor organization (ML SCC= 0.95; AP SCC=0.99; vGRF SCC=0.91). The study demonstrates that an adjusted placement of removable sensors is key to accurate plantar pressure analyses. These results are promising for a plantar pressure recording outside clinical or laboratory settings, for long time monitoring, real time feedback or for whatever activity requiring a low-cost system. Copyright © 2016 IPEM. Published by Elsevier Ltd. All rights reserved.

New Physics with Energetic Top Quarks

CERN Document Server

Andeen, Timothy; The ATLAS collaboration

2018-01-01

Many theories beyond the Standard Model predict new phenomena which decay to energetic top quarks. Searches for such new physics models are performed using the ATLAS experiment at the LHC using proton-proton collision data collected in 2015 and 2016 with a center-of-mass energy of 13 TeV. Selected recent results will be discussed.

Energetic and exergetic analyses of T56 turboprop engine

International Nuclear Information System (INIS)

Balli, Ozgur; Hepbasli, Arif

2013-01-01

Highlights: • Performing comprehensive energy and exergy analyses of T56 turboprop engine at various operation modes. • Proposing two new parameters, energetic and exergetic fuel-production ratios. • Calculating maximum energy efficiency values of 25.4% for Case A and 28.1% for Case B at Takeoff mode. • Accounting maximum exergy efficiency values of 23.8% for Case A and 26.3% for Case B at Takeoff mode. - Abstract: This study presents the results of energetic and exergetic analyses of T56 turboprop engine at various power loading operation modes (75%, 100%, Military and Takeoff). The energetic and exergetic performance evaluations were made for both the shaft power (Case A) and the shaft power plus the kinetic energy of exhaust gaseous (Case B). The energetic efficiency was calculated to be maximum at 25.4% for Case A and 28.1% for Case B while the exergy efficiency was obtained to be maximum at 23.8% for Case A and 26.3% for Case B at Takeoff mode, respectively. The maximum exergy destruction rate occurred within the combustion chamber. It increased from 4846.3 kW to 6234.1 kW depending on operation modes. The exergetic performance parameters, such as the relative exergy consumption, the fuel depletion ratio, the productivity lack ratio, the improvement potential and the fuel-production ratio, were also investigated. The fuel energy-production ratio decreased from 4.6 to 3.9 while the fuel exergy-production ratio decreased from 4.9 to 4.2 by increasing the produced shaft power and residual thrust. The results provided here can be helpful to regulate and select operation modes for these engine users

Synthesis of a new energetic nitrate ester

Energy Technology Data Exchange (ETDEWEB)

Chavez, David E [Los Alamos National Laboratory

2008-01-01

Nitrate esters have been known as useful energetic materials since the discovery of nitroglycerin by Ascanio Sobrero in 1846. The development of methods to increase the safety and utility of nitroglycerin by Alfred Nobel led to the revolutionary improvement in the utility of nitroglycerin in explosive applications in the form of dynamite. Since then, many nitrate esters have been prepared and incorporated into military applications such as double-based propellants, detonators and as energetic plasticizers. Nitrate esters have also been shown to have vasodilatory effects in humans and thus have been studied and used for treatments of ailments such as angina. The mechanism of the biological response towards nitrate esters has been elucidated recently. Interestingly, many of the nitrate esters used for military purposes are liquids (ethylene glycol dinitrate, propylene glycol dinitrate, etc). Pentaerythritol tetranitrate (PETN) is one of the only solid nitrate esters, besides nitrocellulose, that is used in any application. Unfortunately, PETN melting point is above 100 {sup o}C, and thus must be pressed as a solid for detonator applications. A more practical material would be a melt-castable explosive, for potential simplification of manufacturing processes. Herein we describe the synthesis of a new energetic nitrate ester (1) that is a solid at ambient temperatures, has a melting point of 85-86 {sup o}C and has the highest density of any known nitrate ester composed only of carbon, hydrogen, nitrogen and oxygen. We also describe the chemical, thermal and sensitivity properties of 1 as well as some preliminary explosive performance data.

Energetics of the protein-DNA-water interaction

Directory of Open Access Journals (Sweden)

Marabotti Anna

2007-01-01

Full Text Available Abstract Background To understand the energetics of the interaction between protein and DNA we analyzed 39 crystallographically characterized complexes with the HINT (Hydropathic INTeractions computational model. HINT is an empirical free energy force field based on solvent partitioning of small molecules between water and 1-octanol. Our previous studies on protein-ligand complexes demonstrated that free energy predictions were significantly improved by taking into account the energetic contribution of water molecules that form at least one hydrogen bond with each interacting species. Results An initial correlation between the calculated HINT scores and the experimentally determined binding free energies in the protein-DNA system exhibited a relatively poor r2 of 0.21 and standard error of ± 1.71 kcal mol-1. However, the inclusion of 261 waters that bridge protein and DNA improved the HINT score-free energy correlation to an r2 of 0.56 and standard error of ± 1.28 kcal mol-1. Analysis of the water role and energy contributions indicate that 46% of the bridging waters act as linkers between amino acids and nucleotide bases at the protein-DNA interface, while the remaining 54% are largely involved in screening unfavorable electrostatic contacts. Conclusion This study quantifies the key energetic role of bridging waters in protein-DNA associations. In addition, the relevant role of hydrophobic interactions and entropy in driving protein-DNA association is indicated by analyses of interaction character showing that, together, the favorable polar and unfavorable polar/hydrophobic-polar interactions (i.e., desolvation mostly cancel.

Defensive Metabolites from Antarctic Invertebrates: Does Energetic Content Interfere with Feeding Repellence?

Directory of Open Access Journals (Sweden)

Laura Núñez-Pons

2014-06-01

Full Text Available Many bioactive products from benthic invertebrates mediating ecological interactions have proved to reduce predation, but their mechanisms of action, and their molecular identities, are usually unknown. It was suggested, yet scarcely investigated, that nutritional quality interferes with defensive metabolites. This means that antifeedants would be less effective when combined with energetically rich prey, and that higher amounts of defensive compounds would be needed for predator avoidance. We evaluated the effects of five types of repellents obtained from Antarctic invertebrates, in combination with diets of different energetic values. The compounds came from soft corals, ascidians and hexactinellid sponges; they included wax esters, alkaloids, a meroterpenoid, a steroid, and the recently described organic acid, glassponsine. Feeding repellency was tested through preference assays by preparing diets (alginate pearls combining different energetic content and inorganic material. Experimental diets contained various concentrations of each repellent product, and were offered along with control compound-free pearls, to the Antarctic omnivore amphipod Cheirimedon femoratus. Meridianin alkaloids were the most active repellents, and wax esters were the least active when combined with foods of distinct energetic content. Our data show that levels of repellency vary for each compound, and that they perform differently when mixed with distinct assay foods. The natural products that interacted the most with energetic content were those occurring in nature at higher concentrations. The bioactivity of the remaining metabolites tested was found to depend on a threshold concentration, enough to elicit feeding repellence, independently from nutritional quality.

Defensive Metabolites from Antarctic Invertebrates: Does Energetic Content Interfere with Feeding Repellence?

Science.gov (United States)

Núñez-Pons, Laura; Avila, Conxita

2014-01-01

Many bioactive products from benthic invertebrates mediating ecological interactions have proved to reduce predation, but their mechanisms of action, and their molecular identities, are usually unknown. It was suggested, yet scarcely investigated, that nutritional quality interferes with defensive metabolites. This means that antifeedants would be less effective when combined with energetically rich prey, and that higher amounts of defensive compounds would be needed for predator avoidance. We evaluated the effects of five types of repellents obtained from Antarctic invertebrates, in combination with diets of different energetic values. The compounds came from soft corals, ascidians and hexactinellid sponges; they included wax esters, alkaloids, a meroterpenoid, a steroid, and the recently described organic acid, glassponsine. Feeding repellency was tested through preference assays by preparing diets (alginate pearls) combining different energetic content and inorganic material. Experimental diets contained various concentrations of each repellent product, and were offered along with control compound-free pearls, to the Antarctic omnivore amphipod Cheirimedon femoratus. Meridianin alkaloids were the most active repellents, and wax esters were the least active when combined with foods of distinct energetic content. Our data show that levels of repellency vary for each compound, and that they perform differently when mixed with distinct assay foods. The natural products that interacted the most with energetic content were those occurring in nature at higher concentrations. The bioactivity of the remaining metabolites tested was found to depend on a threshold concentration, enough to elicit feeding repellence, independently from nutritional quality. PMID:24962273

Energetical and economical assessment of the waste heat problem

International Nuclear Information System (INIS)

Demicheli, U.; Voort, E. van der; Schneiders, A.; Zegers, P.

1977-01-01

Electrical power plants produce large quantities of low grade heat that remain unused. For ecological reasons this waste heat must be dispersed by means of expensive cooling devices. Waste heat could be used in acquacultural and agricultural complexes this replacing large amounts of primary energy. Energetical and economical aspects are discussed. The state of the art of these and other utilisations is outlined. A different approach to the problem is to reduce the production of waste heat. Various strategies to achieve this challenge are outlined and their actual state and possible future developments are discussed. Finally, the various most promising utilizations are examined from an energetical point of view

Energetics of coal substitution by briquettes of agricultural residues

Energy Technology Data Exchange (ETDEWEB)

Purohit, Pallav; Tripathi, Arun Kumar; Kandpal, Tara Chandra [Centre for Energy Studies, Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016 (India)

2006-07-15

The suitability of using biomass briquettes to substitute coal is debatable, as a substantial amount of energy is required for briquetting of biomass. In the present work, an attempt to evaluate the energetic viability of briquetting of agricultural residues compared with the energy embodied in coal in India has been made. Briquetting of agricultural residues is not found to be an energetically viable option even for locations at a distance of about 1500km from the coal pithead (even if the briquetting unit is located very close to the place of availability of the agricultural residues). A need for transportation of agricultural residues further pushes this critical distance upwards. (author)

First spacecraft observations of energetic particles near comet Halley

International Nuclear Information System (INIS)

Somogyi, A.J.; Szegoe, K.; Gringauz, K.I.

1986-04-01

The TUENDE-M energetic particle instrument on board of VEGA-1 detected intense fluxes of energetic (>- 40 keV) ions in the vicinity of comet Halley, at a distance of 10sup(7) km. Three regions of different ion characteristics were identified. An outer region at several 10sup(6) km contains pick up ions in the solar wind. A second region of an extent of several 10sup(5) km inside the bow shock contains the most intense fluxes, whereas the innermost region of 10sup(4) km is characterized by lower intensities and sharp spikes around closest approach (8900 km from the nucleus). (author)

The energetics of AGN radiation pressure-driven outflows

Science.gov (United States)

Ishibashi, W.; Fabian, A. C.; Maiolino, R.

2018-05-01

The increasing observational evidence of galactic outflows is considered as a sign of active galactic nucleus (AGN) feedback in action. However, the physical mechanism responsible for driving the observed outflows remains unclear, and whether it is due to momentum, energy, or radiation is still a matter of debate. The observed outflow energetics, in particular the large measured values of the momentum ratio (\\dot{p}/(L/c) ˜ 10) and energy ratio (\\dot{E}_k/L ˜ 0.05), seems to favour the energy-driving mechanism; and most observational works have focused their comparison with wind energy-driven models. Here, we show that AGN radiation pressure on dust can adequately reproduce the observed outflow energetics (mass outflow rate, momentum flux, and kinetic power), as well as the scalings with luminosity, provided that the effects of radiation trapping are properly taken into account. In particular, we predict a sublinear scaling for the mass outflow rate (\\dot{M} ∝ L^{1/2}) and a superlinear scaling for the kinetic power (\\dot{E}_k ∝ L^{3/2}), in agreement with the observational scaling relations reported in the most recent compilation of AGN outflow data. We conclude that AGN radiative feedback can account for the global outflow energetics, at least equally well as the wind energy-driving mechanism, and therefore both physical models should be considered in the interpretation of future AGN outflow observations.

Average energetic ion flux variations associated with geomagnetic activity from EPIC/STICS on Geotail

Science.gov (United States)

Christon, S. P.; Gloeckler, G.; Eastman, T. E.; McEntire, R. W.; Roelef, E. C.; Lui, A. T. Y.; Williams, D. J.; Frank, L. A.; Paterson, W. R.; Kokubun, S.;

Energetic Cost of Ichthyophonus Infection in Juvenile Pacific Herring (Clupea pallasii)

OpenAIRE

Johanna J. Vollenweider; Jake L. Gregg; Ron A. Heintz; Paul K. Hershberger

2011-01-01

The energetic costs of fasting and Ichthyophonus infection were measured in juvenile Pacific herring (Clupea pallasii) in a lab setting at three temperatures. Infected herring incurred significant energetic costs, the magnitude of which depended on fish condition at the time of infection (fat versus lean). Herring that were fed continually and were in relatively good condition at the time of infection (fat) never stored lipid despite ad libitum feeding. In feeding herrin...

Nuclear structure effects on calculated fast neutron reaction cross sections

International Nuclear Information System (INIS)

Avrigeanu, V.

1992-01-01

The importance of accurate low-lying level schemes for reaction cross section calculation and need for microscopically calculated levels are proved with reference to fast neutron induced reactions in the A = 50 atomic mass range. The uses of the discrete levels both for normalization of phenomenological level density approaches and within Hauser-Feshbach calculations are discussed in this respect. (Author)

Apparatus and method for extracting power from energetic ions produced in nuclear fusion

Science.gov (United States)

Fisch, Nathaniel J.; Rax, Jean M.

1994-01-01

An apparatus and method of extracting power from energetic ions produced by nuclear fusion in a toroidal plasma to enhance respectively the toroidal plasma current and fusion reactivity. By injecting waves of predetermined frequency and phase traveling substantially in a selected poloidal direction within the plasma, the energetic ions become diffused in energy and space such that the energetic ions lose energy and amplify the waves. The amplified waves are further adapted to travel substantially in a selected toroidal direction to increase preferentially the energy of electrons traveling in one toroidal direction which, in turn, enhances or generates a toroidal plasma current. In an further adaptation, the amplified waves can be made to preferentially increase the energy of fuel ions within the plasma to enhance the fusion reactivity of the fuel ions. The described direct, or in situ, conversion of the energetic ion energy provides an efficient and economical means of delivering power to a fusion reactor.

The effects of coronal holes on the propagation of solar energetic protons

International Nuclear Information System (INIS)

Kunches, Joseph M.; Zwickl, Ronald D.

1999-01-01

The accurate prediction of the start of a Solar Energetic Particle Event (SEP) is a high priority for space weather forecasters. The Space Environment Center (SEC) has recorded parameters related to SEPs since 1976, and that list includes a total of 134 events for the period 1976-1997. The onset times of individual events are variable, especially SEPs originating from the solar eastern hemisphere. An examination of the data shows the full set can be divided into two families -- those that begin at the geosynchronous satellite at a time consistent with what would be expected for activity from a given heliolongitude, and those whose onset is later than what accepted forecast techniques would predict. There are 21 'long onset' events in this historical record. Seeking to understand what factors distinguished the slow-to-arrive events, Helium I 1083.0 nm observations were examined for the presence of coronal holes at the times of the SEPs. It was found that all SEPs with long onset times had a coronal hole situated between the flare site and the footpoint of the interplanetary magnetic field line connecting to Earth ( Solar-Terrestrial Predictions-V, Hiraiso Solar-Terrestrial Research Center, Ibaraki, Japan). This coronal hole configuration is important for accurate predictions, although the hole may serve as merely a proxy for the plasma conditions that actually affect the propagation and acceleration of the protons. Since coronal holes are easily identifiable using Helium I and other wavelengths, operational forecasters can employ this technique to improve their predictions of SEPs

Modeling Emission of Heavy Energetic Neutral Atoms from the Heliosphere

International Nuclear Information System (INIS)

Swaczyna, Paweł; Bzowski, Maciej

2017-01-01

Observations of energetic neutral atoms (ENAs) are a fruitful tool for remote diagnosis of the plasma in the heliosphere and its vicinity. So far, instruments detecting ENAs from the heliosphere were configured for observations of hydrogen atoms. Here, we estimate emissions of ENAs of the heavy chemical elements helium, oxygen, nitrogen, and neon. A large portion of the heliospheric ENAs is created in the inner heliosheath from neutralized interstellar pick-up ions (PUIs). We modeled this process and calculated full-sky intensities of ENAs for energies 0.2–130 keV/nuc. We found that the largest fluxes among considered species are expected for helium, smaller for oxygen and nitrogen, and smallest for neon. The obtained intensities are 50–10 6 times smaller than the hydrogen ENA intensities observed by IBEX . The detection of heavy ENAs will be possible if a future ENA detector is equipped with the capability to measure the masses of observed atoms. Because of different reaction cross-sections among the different species, observations of heavy ENAs can allow for a better understanding of global structure of the heliosphere as well as the transport and energization of PUIs in the heliosphere.

Modeling Emission of Heavy Energetic Neutral Atoms from the Heliosphere

Energy Technology Data Exchange (ETDEWEB)

Swaczyna, Paweł; Bzowski, Maciej, E-mail: pswaczyna@cbk.waw.pl [Space Research Centre of the Polish Academy of Sciences (CBK PAN), Bartycka 18A, 00-716 Warsaw (Poland)

2017-09-10

Observations of energetic neutral atoms (ENAs) are a fruitful tool for remote diagnosis of the plasma in the heliosphere and its vicinity. So far, instruments detecting ENAs from the heliosphere were configured for observations of hydrogen atoms. Here, we estimate emissions of ENAs of the heavy chemical elements helium, oxygen, nitrogen, and neon. A large portion of the heliospheric ENAs is created in the inner heliosheath from neutralized interstellar pick-up ions (PUIs). We modeled this process and calculated full-sky intensities of ENAs for energies 0.2–130 keV/nuc. We found that the largest fluxes among considered species are expected for helium, smaller for oxygen and nitrogen, and smallest for neon. The obtained intensities are 50–10{sup 6} times smaller than the hydrogen ENA intensities observed by IBEX . The detection of heavy ENAs will be possible if a future ENA detector is equipped with the capability to measure the masses of observed atoms. Because of different reaction cross-sections among the different species, observations of heavy ENAs can allow for a better understanding of global structure of the heliosphere as well as the transport and energization of PUIs in the heliosphere.

Energetic Particles at High Latitudes of the Heliosphere

International Nuclear Information System (INIS)

Zhang Ming

2004-01-01

Ulysses has by now made two complete out-of-ecliptic orbits around the sun. The first encounter of the solar poles occurred in 1994-1995, when the sun was near the minimum of its activity cycle, while the second one was in 2000-2001, when the sun was at solar maximum. To our surprise, energetic particles of all origins at high latitude are not much different from those we observe near the ecliptic for at least these two phases of solar cycle. The latitude gradients of galactic and anomalous cosmic rays are positive but small at the 1994-1995 solar minimum and almost zero at the 2000-2001 solar maximum, while temporal solar cycle variation dominates their flux variation at all latitudes. Solar energetic particles from all large gradual events can be seen at both Ulysses and Earth no matter how large their spatial separations from the solar event are, and the particle flux often reaches a uniform level in the entire inner heliosphere within a few days after event onset and remains so throughout the decay phase that can sometimes last over a month. Energetic particles accelerated by low-latitude CIRs can appear at high latitudes, far beyond the latitudinal range of CIRs. All these observations suggest that latitudinal transport of energetic particles is quite easy. In addition, because the average magnetic field is radial at the pole, The Ulysses observations indicate that parallel diffusion and drift in the radial direction need to be reduced at the poles relative to their equatorial values. To achieve such behaviors of particle transport, the heliospheric magnetic field needs a significant latitudinal component at the poles. A non-zero latitudinal magnetic field component can be produced by latitudinal motion of the magnetic field line in solar corona, which can be in form of either random walk suggested by Jokipii or large scale systematic motion suggested by Fisk

Solar energetic particles: observational studies and magnetohydrodynamic simulation

International Nuclear Information System (INIS)

Masson, S.

2010-10-01

Solar activity manifests itself through highly dynamical events, such as flares and coronal mass ejections, which result in energy release by magnetic reconnection. This thesis focuses on two manifestations of this energy release: solar energetic particles and dynamics of magnetic reconnection. The first part of my work consists in the detailed temporal analysis of several electromagnetic signatures, produced by energetic particles in the solar atmosphere, with respect to the energetic particle flux at Earth. Using multi-instrument observations, I highlighted that particles can be accelerated by the flare to relativistic energies during a specific episode of acceleration in the impulsive phase. This showed that particles traveled a longer path length than the theoretical length generally assumed. Using in-situ measurements of magnetic field and plasma, I identified the interplanetary magnetic field for 10 particle events, and performing a velocity dispersion analysis I obtained the interplanetary length traveled by particles. I showed that the magnetic structure of the interplanetary medium play a crucial role in the association of the particle flux at Earth and the acceleration signatures of particles at the Sun. The second part of my work focuses on the dynamics of magnetic reconnection. Observationally, the best evidence for magnetic reconnection is the appearance of brightnesses at the solar surface. Performing the first data-driven 3 dimensional magneto-hydrodynamic (MHD) simulation of an observed event, I discovered that the evolution of brightnesses can be explained by the succession of two different reconnection regimes, induced by a new topological association where null-point separatrix lines are embedded in quasi-separatrix layers. This new topological association induces a change of field line connectivity, but also a continuous reconnection process, leading to an apparent slipping motion of reconnected field lines. From a MHD simulation I showed that

Modeling the marine resources consumed in raising a king penguin chick: an energetics approach.

Science.gov (United States)

Halsey, L G; Butler, P J; Fahlman, A; Bost, C-A; Woakes, A J; Handrich, Y

2008-01-01

Accurate estimates of penguin energetics would represent an important contribution to our understanding of the trophodynamics of the Southern Ocean ecosystem and our ability to predict effects of environmental change on these species. We used the heart rate-rate of oxygen consumption technique to estimate rate of energy expenditure in adult king penguins raising a chick, in combination with data from the literature on changes in adult mass, chick energy requirements, and prey energy density. Our model estimated a variety of energetic costs and quantities of prey consumption related to raising a king penguin chick during the austral summer. The total energy requirements of a king penguin chick at the Crozet Archipelago from hatching until reaching a mass of 8 kg 90 d later is 271 MJ, representing the consumption of 38.4 kg of myctophid fish. A successfully breeding male requires 0.78 kg d(-1) of fish during the entirety of the incubation period and 1.14 kg d(-1) during the subsequent 90 d of chick rearing. Assuming the same energy requirements for females, the estimated 580,000 pairs of king penguins that breed successfully at Crozet each year, together with their chicks, consume a total of around 190,000 tons of fish during the incubation and summer rearing periods combined. If, due to depletion of fish stocks, the diet of breeders and chicks during the summer becomes identical to the typical diet of adults during the austral winter, the mass of prey required by both adults and chicks combined (where the chick still reaches 8 kg after 90 d) would increase by more than 25%.

Energetic balance and air pollutant emissions estimates in the Aburra Valley, 1999: A preliminary approximation

International Nuclear Information System (INIS)

Molina Perez; Francisco; Saavedra Duque, Marcela; Obregon Cardona Mauricio

2003-01-01

Based on the application of Material Fluxes Analysis, this paper presents the composition of the energetic basket in Valle de Aburra during 1999 and the atmospheric emissions caused by the consumption of those energetic materials. Basically, it was found that the daily energetic consumption of the system was 43,2 Tcal that generated 716 ton. by day of atmospheric contaminants as an output. The results show that the main energetic materials that participate in the global metabolism of the system, was those consumed in the transportation sector (gasoline and diesel). Therefore transportation sector contributes with the principal load of contaminants represented by carbon monoxide that overtake the 77,6% of the whole emissions

Energetic particles in the heliosphere and GCR modulation: Reviewing of SH-posters

International Nuclear Information System (INIS)

Struminsky, Alexei

2013-01-01

This rapporteur paper addresses the SH poster session titled 'Energetic particles in the heliosphere (solar and anomalous CRs, GCR modulation)' of the 23rd European Cosmic Ray Symposium (ECRS) and the 32nd Russian Cosmic Ray Conference (RCRC). The 65 posters presented are tentatively divided into five sections: Instruments and Methods; Solar Energetic Particles; Short Term Variations; Long Term Variations; Heliosphere.

Energetic Combustion Devices for Aerospace Propulsion and Power

Science.gov (United States)

Litchford, Ron J.

2000-01-01

Chemical reactions have long been the mainstay thermal energy source for aerospace propulsion and power. Although it is widely recognized that the intrinsic energy density limitations of chemical bonds place severe constraints on maximum realizable performance, it will likely be several years before systems based on high energy density nuclear fuels can be placed into routine service. In the mean time, efforts to develop high energy density chemicals and advanced combustion devices which can utilize such energetic fuels may yield worthwhile returns in overall system performance and cost. Current efforts in this vein are being carried out at NASA MSFC under the direction of the author in the areas of pulse detonation engine technology development and light metals combustion devices. Pulse detonation engines are touted as a low cost alternative to gas turbine engines and to conventional rocket engines, but actual performance and cost benefits have yet to be convincingly demonstrated. Light metal fueled engines also offer potential benefits in certain niche applications such as aluminum/CO2 fueled engines for endo-atmospheric Martian propulsion. Light metal fueled MHD generators also present promising opportunities with respect to electric power generation for electromagnetic launch assist. This presentation will discuss the applications potential of these concepts with respect to aero ace propulsion and power and will review the current status of the development efforts.

National energetic balance. Statistical compilation 1985-1991

International Nuclear Information System (INIS)

1992-01-01

Compiles the statistical information supplied by governmental and private institutions which integrate the national energetic sector in Paraguay. The first part, refers to the whole effort of energy; second, energy transformation centres and the last part presents the energy flows, consolidated balances and other economic-power indicators

H2O2 modulates the energetic metabolism of the cloud microbiome

Directory of Open Access Journals (Sweden)

N. Wirgot

2017-12-01

Full Text Available Chemical reactions in clouds lead to oxidation processes driven by radicals (mainly HO⚫, NO3⚫, or HO2⚫ or strong oxidants such as H2O2, O3, nitrate, and nitrite. Among those species, hydrogen peroxide plays a central role in the cloud chemistry by driving its oxidant capacity. In cloud droplets, H2O2 is transformed by microorganisms which are metabolically active. Biological activity can therefore impact the cloud oxidant capacity. The present article aims at highlighting the interactions between H2O2 and microorganisms within the cloud system. First, experiments were performed with selected strains studied as a reference isolated from clouds in microcosms designed to mimic the cloud chemical composition, including the presence of light and iron. Biotic and abiotic degradation rates of H2O2 were measured and results showed that biodegradation was the most efficient process together with the photo-Fenton process. H2O2 strongly impacted the microbial energetic state as shown by adenosine triphosphate (ATP measurements in the presence and absence of H2O2. This ATP depletion was not due to the loss of cell viability. Secondly, correlation studies were performed based on real cloud measurements from 37 cloud samples collected at the PUY station (1465 m a.s.l., France. The results support a strong correlation between ATP and H2O2 concentrations and confirm that H2O2 modulates the energetic metabolism of the cloud microbiome. The modulation of microbial metabolism by H2O2 concentration could thus impact cloud chemistry, in particular the biotransformation rates of carbon compounds, and consequently can perturb the way the cloud system is modifying the global atmospheric chemistry.

H2O2 modulates the energetic metabolism of the cloud microbiome

Science.gov (United States)

Wirgot, Nolwenn; Vinatier, Virginie; Deguillaume, Laurent; Sancelme, Martine; Delort, Anne-Marie

2017-12-01

Chemical reactions in clouds lead to oxidation processes driven by radicals (mainly HO⚫, NO3⚫, or HO2⚫) or strong oxidants such as H2O2, O3, nitrate, and nitrite. Among those species, hydrogen peroxide plays a central role in the cloud chemistry by driving its oxidant capacity. In cloud droplets, H2O2 is transformed by microorganisms which are metabolically active. Biological activity can therefore impact the cloud oxidant capacity. The present article aims at highlighting the interactions between H2O2 and microorganisms within the cloud system. First, experiments were performed with selected strains studied as a reference isolated from clouds in microcosms designed to mimic the cloud chemical composition, including the presence of light and iron. Biotic and abiotic degradation rates of H2O2 were measured and results showed that biodegradation was the most efficient process together with the photo-Fenton process. H2O2 strongly impacted the microbial energetic state as shown by adenosine triphosphate (ATP) measurements in the presence and absence of H2O2. This ATP depletion was not due to the loss of cell viability. Secondly, correlation studies were performed based on real cloud measurements from 37 cloud samples collected at the PUY station (1465 m a.s.l., France). The results support a strong correlation between ATP and H2O2 concentrations and confirm that H2O2 modulates the energetic metabolism of the cloud microbiome. The modulation of microbial metabolism by H2O2 concentration could thus impact cloud chemistry, in particular the biotransformation rates of carbon compounds, and consequently can perturb the way the cloud system is modifying the global atmospheric chemistry.

Energetic utilisation of biomass in Hungary

International Nuclear Information System (INIS)

Barotfi, I.

1994-01-01

Energetic utilisation of biomass has been known since prehistoric times and was only pushed into the background by the technological developments of the last century. The energy crisis and, more recently, environmental problems have now brought it back to the fore, and efforts are being made worldwide to find modern technical applications for biomass and contribute to its advance. (orig.) [de

ENERGETIC CHARGE OF AN INFORMATION PROCESS

Directory of Open Access Journals (Sweden)

Popova T.M.

2009-12-01

Full Text Available Main laws of technical thermodynamics are universal and could be applied to processes other than thermodynamic ones. The results of the comparison of peculiarities of irreversible informational and thermodynamic processes are presented in the article and a new term “Infopy” is used. A more precise definition of “infopy” as an energetic charge is given in the article.

Nitrogen-Rich Energetic Metal-Organic Framework: Synthesis, Structure, Properties, and Thermal Behaviors of Pb(II Complex Based on N,N-Bis(1H-tetrazole-5-yl-Amine

Directory of Open Access Journals (Sweden)

Qiangqiang Liu

2016-08-01

Full Text Available The focus of energetic materials is on searching for a high-energy, high-density, insensitive material. Previous investigations have shown that 3D energetic metal–organic frameworks (E-MOFs have great potential and advantages in this field. A nitrogen-rich E-MOF, Pb(bta·2H2O [N% = 31.98%, H2bta = N,N-Bis(1H-tetrazole-5-yl-amine], was prepared through a one-step hydrothermal reaction in this study. Its crystal structure was determined through single-crystal X-ray diffraction, Fourier transform infrared spectroscopy, and elemental analysis. The complex has high heat denotation (16.142 kJ·cm−3, high density (3.250 g·cm−3, and good thermostability (Tdec = 614.9 K, 5 K·min−1. The detonation pressure and velocity obtained through theoretical calculations were 43.47 GPa and 8.963 km·s−1, respectively. The sensitivity test showed that the complex is an impact-insensitive material (IS > 40 J. The thermal decomposition process and kinetic parameters of the complex were also investigated through thermogravimetry and differential scanning calorimetry. Non-isothermal kinetic parameters were calculated through the methods of Kissinger and Ozawa-Doyle. Results highlighted the nitrogen-rich MOF as a potential energetic material.

Energetic balance from biodiesel production of oilseed radish (Raphanus sativus L.)

Energy Technology Data Exchange (ETDEWEB)

Siqueira, Rubens [Parana Agronomical Institute (IAPAR), Londrina, PR (Brazil)], E-mail: siqueira@iapar.br; Gamero, Carlos Antonio [Universidade Estadual Paulista (FCA/UNESP), Botucatu, SP (Brazil). Fac. de Ciencias Agronomicas; Boller, Walter [University of Passo Fundo (UPF), RS (Brazil). Agronomical and Veterinary College

2008-07-01

It was evaluated the energetic balance and the energetic efficiency of the oilseed radish (Raphanus sativus L.) crop under the no-tillage system. The energy input totalized 6,718 MJ ha{sup -1} where the industrial processing, the fertilizer and the herbicide had participation of 30.7; 23.0 and 20.2 %, respectively. The energy production was 56,650.94 MJ ha{sup -1} and the produced grains have represented 33.2 % of the total. The energetic demand for the production of one kg of biomass of the aerial part, one kg of oil and one kg of biodiesel were respectively 1,829; 19,000 and 27,422 kJ. There was a return of 8.44 for each energy unit used in the process. The net gain of energy was 49,932 MJ ha{sup -1} which is equivalent in energy to 1,295 L diesel oil. (author)

Myocardial Energetics and Heart Failure: a Review of Recent Therapeutic Trials.

Science.gov (United States)

Bhatt, Kunal N; Butler, Javed

2018-06-01

Several novel therapeutics being tested in patients with heart failure are based on myocardial energetics. This review will provide a summary of the recent trials in this area, including therapeutic options targeting various aspects of cellular and mitochondrial metabolism. Agents that improve the energetic balance in myocardial cells have the potential to improve clinical heart failure status. The most promising therapies currently under investigation in this arena include (1) elamipretide, a cardiolipin stabilizer; (2) repletion of iron deficiency with intravenous ferrous carboxymaltose; (3) coenzyme Q10; and (4) the partial adenosine receptor antagonists capadenoson and neladenosone. Myocardial energetics-based therapeutics are groundbreaking in that they utilize novel mechanisms of action to improve heart failure symptoms, without causing the adverse neurohormonal side effects associated with current guideline-based therapies. The drugs appear likely to be added to the heart failure therapy armamentarium as adjuncts to current regimens in the near future.

Electrodeless, multi-megawatt reactor for room-temperature, lithium-6/deuterium nuclear reactions

International Nuclear Information System (INIS)

Drexler, J.

1993-01-01

This paper describes a reactor design to facilitate a room-temperature nuclear fusion/fission reaction to generate heat without generating unwanted neutrons, gamma rays, tritium, or other radioactive products. The room-temperature fusion/fission reaction involves the sequential triggering of billions of single-molecule, 6 LiD 'fusion energy pellets' distributed in lattices of a palladium ion accumulator that also acts as a catalyst to produce the molecules of 6 LiD from a solution comprising D 2 O, 6 LiOD with D 2 gas bubbling through it. The D 2 gas is the source of the negative deuterium ions in the 6 LiD molecules. The next step is to trigger a first nuclear fusion/fission reaction of some of the 6 LiD molecules, according to the well-known nuclear reaction: 6 Li + D → 2 4 He + 22.4 MeV. The highly energetic alpha particles ( 4 He nuclei) generated by this nuclear reaction within the palladium will cause shock and vibrations in the palladium lattices, leading to compression of other 6 LiD molecules and thereby triggering a second series of similar fusion/fission reactions, leading to a third series, and so on. The absorption of the kinetic energy in the palladium will, in turn, generate a continuous flow of heat into the heavy water carrier, which would be removed with a heat exchanger. (author)

Photo-neutron reaction cross-section for 93Nb in the end-point bremsstrahlung energies of 12–16 and 45–70 MeV

International Nuclear Information System (INIS)

Naik, H.; Kim, G.N.; Schwengner, R.; Kim, K.; Zaman, M.; Tatari, M.; Sahid, M.; Yang, S.C.; John, R.; Massarczyk, R.; Junghans, A.; Shin, S.G.; Key, Y.; Wagner, A.; Lee, M.W.; Goswami, A.; Cho, M.-H.

2013-01-01

The photo-neutron cross-sections of 93 Nb at the end-point bremsstrahlung energies of 12, 14 and 16 MeV as well as 45, 50, 55, 60 and 70 MeV have been determined by the activation and the off-line γ-ray spectrometric techniques using the 20 MeV electron linac (ELBE) at Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Dresden, Germany, and 100 MeV electron linac at Pohang Accelerator Laboratory (PAL), Pohang, Korea. The 93 Nb(γ, xn, x=1–4) reaction cross-sections as a function of photon energy were also calculated using computer code TALYS 1.4. The flux-weighted average values were obtained from the experimental and the theoretical (TALYS) values based on mono-energetic photons. The experimental values of present work are in good agreement with the flux-weighted theoretical values of TALYS 1.4 but are slightly higher than the flux-weighted experimental data of mono-energetic photons. It was also found that the theoretical and the experimental values of present work and literature data for the 93 Nb(γ, xn) reaction cross-sections increase from the threshold values to a certain energy, where other reaction channels opens. However, the increase of 93 Nb(γ, n) and 93 Nb(γ, 2n) reaction cross-sections are sharper compared to 93 Nb(γ, 3n) and 93 Nb(γ, 4n) reaction cross-sections. The sharp increase of 93 Nb(γ, n) and 93 Nb(γ, 2n) reaction cross-sections from the threshold value up to 17–22 MeV is due to the Giant Dipole Resonance (GDR) effect besides the role of excitation energy. After a certain values, the individual 93 Nb(γ, xn) reaction cross-sections decrease with increase of bremsstrahlung energy due to opening of other reaction channels

Xenon Defects in Uranium Dioxide From First Principles and Interatomic Potentials

Science.gov (United States)

Thompson, Alexander

In this thesis, we examine the defect energetics and migration energies of xenon atoms in uranium dioxide (UO2) from first principles and interatomic potentials. We also parameterize new, accurate interatomic potentials for xenon and uranium dioxide. To achieve accurate energetics and provide a foundation for subsequent calculations, we address difficulties in finding consistent energetics within Hubbard U corrected density functional theory (DFT+U). We propose a method of slowly ramping the U parameter in order to guide the calculation into low energy orbital occupations. We find that this method is successful for a variety of materials. We then examine the defect energetics of several noble gas atoms in UO2 for several different defect sites. We show that the energy to incorporate large noble gas atoms into interstitial sites is so large that it is energetically favorable for a Schottky defect cluster to be created to relieve the strain. We find that, thermodynamically, xenon will rarely ever be in the interstitial site of UO2. To study larger defects associated with the migration of xenon in UO 2, we turn to interatomic potentials. We benchmark several previously published potentials against DFT+U defect energetics and migration barriers. Using a combination of molecular dynamics and nudged elastic band calculations, we find a new, low energy migration pathway for xenon in UO2. We create a new potential for xenon that yields accurate defect energetics. We fit this new potential with a method we call Iterative Potential Refinement that parameterizes potentials to first principles data via a genetic algorithm. The potential finds accurate energetics for defects with relatively low amounts of strain (xenon in defect clusters). It is important to find accurate energetics for these sorts of low-strain defects because they essentially represent small xenon bubbles. Finally, we parameterize a new UO2 potential that simultaneously yields accurate vibrational properties

Direct mapping of the angle-dependent barrier to reaction for Cl + CHD3 using polarized scattering data

Science.gov (United States)

Pan, Huilin; Wang, Fengyan; Czakó, Gábor; Liu, Kopin

2017-12-01

The transition state, which gates and modulates reactive flux, serves as the central concept in our understanding of activated reactions. The barrier height of the transition state can be estimated from the activation energy taken from thermal kinetics data or from the energetic threshold in the measured excitation function (the dependence of reaction cross-sections on initial collision energies). However, another critical and equally important property, the angle-dependent barrier to reaction, has not yet been amenable to experimental determination until now. Here, using the benchmark reaction of Cl + CHD3(v1 = 1) as an example, we show how to map this anisotropic property of the transition state as a function of collision energy from the preferred reactant bond alignment of the backward-scattered products—the imprints of small impact-parameter collisions. The deduced bend potential at the transition state agrees with ab initio calculations. We expect that the method should be applicable to many other direct reactions with a collinear barrier.

Energetic Physiology Mediates Individual Optimization of Breeding Phenology in a Migratory Arctic Seabird.

Science.gov (United States)

Hennin, Holly L; Bêty, Jöel; Legagneux, Pierre; Gilchrist, H Grant; Williams, Tony D; Love, Oliver P

2016-10-01

The influence of variation in individual state on key reproductive decisions impacting fitness is well appreciated in evolutionary ecology. Rowe et al. (1994) developed a condition-dependent individual optimization model predicting that three key factors impact the ability of migratory female birds to individually optimize breeding phenology to maximize fitness in seasonal environments: arrival condition, arrival date, and ability to gain in condition on the breeding grounds. While empirical studies have confirmed that greater arrival body mass and earlier arrival dates result in earlier laying, no study has assessed whether individual variation in energetic management of condition gain effects this key fitness-related decision. Using an 8-year data set from over 350 prebreeding female Arctic common eiders (Somateria mollissima), we tested this component of the model by examining whether individual variation in two physiological traits influencing energetic management (plasma triglycerides: physiological fattening rate; baseline corticosterone: energetic demand) predicted individual variation in breeding phenology after controlling for arrival date and body mass. As predicted by the optimization model, individuals with higher fattening rates and lower energetic demand had the earliest breeding phenology (shortest delays between arrival and laying; earliest laying dates). Our results are the first to empirically determine that individual flexibility in prebreeding energetic management influences key fitness-related reproductive decisions, suggesting that individuals have the capacity to optimally manage reproductive investment.

Selection of low-risk design guidelines for energetic events

International Nuclear Information System (INIS)

Ferguson, D.; Marchaterre, J.; Graham, J.

1982-01-01

This paper recommends the establishment of specific design guidelines for protection against potential, but low-probability, energetic events. These guidelines recognize the plant protective features incorporated to prevent such events, as well as the inherent capability of the plant to accommodate a certain level of energy release. Further, their application is recommended within the context of necessary standardized and agreed-upon acceptance criteria which are less restrictive than ASME code requirements. The paper provides the background upon which the selection of the design is made, including the characterization of energetic events dependent on various core-design parameters, and including the necessity of a low-risk design balanced between prevention of accidents and the mitigation of consequences

A New Multiscale Technique for Time-Accurate Geophysics Simulations

Science.gov (United States)

Omelchenko, Y. A.; Karimabadi, H.

2006-12-01

Large-scale geophysics systems are frequently described by multiscale reactive flow models (e.g., wildfire and climate models, multiphase flows in porous rocks, etc.). Accurate and robust simulations of such systems by traditional time-stepping techniques face a formidable computational challenge. Explicit time integration suffers from global (CFL and accuracy) timestep restrictions due to inhomogeneous convective and diffusion processes, as well as closely coupled physical and chemical reactions. Application of adaptive mesh refinement (AMR) to such systems may not be always sufficient since its success critically depends on a careful choice of domain refinement strategy. On the other hand, implicit and timestep-splitting integrations may result in a considerable loss of accuracy when fast transients in the solution become important. To address this issue, we developed an alternative explicit approach to time-accurate integration of such systems: Discrete-Event Simulation (DES). DES enables asynchronous computation by automatically adjusting the CPU resources in accordance with local timescales. This is done by encapsulating flux- conservative updates of numerical variables in the form of events, whose execution and synchronization is explicitly controlled by imposing accuracy and causality constraints. As a result, at each time step DES self- adaptively updates only a fraction of the global system state, which eliminates unnecessary computation of inactive elements. DES can be naturally combined with various mesh generation techniques. The event-driven paradigm results in robust and fast simulation codes, which can be efficiently parallelized via a new preemptive event processing (PEP) technique. We discuss applications of this novel technology to time-dependent diffusion-advection-reaction and CFD models representative of various geophysics applications.

The effects of sloshing energetic particles on ballooning modes in tokamaks

International Nuclear Information System (INIS)

Stotler, D.P.; Berk, H.L.

1986-10-01

Distributions that give rise to energetic trapped particle pressures peaked in the ''good curvature'' region of a tokamak (sloshing distributions) are examined in an attempt to find stable regimes for both the magnetohydrodynamic (MHD) and precessional modes. It is the precessional drift destabilization of ballooning modes that inhibits bridging the unstable gap to second stability by the use of deeply-trapped energetic particles unless the hot particles have an extremely large energy (∼0.35 MeV for a tokamak like PDX). Unfortunately, our calculations indicate that the sloshing particles do not have a significant stabilizing effect. An analytic treatment shows that complete stability can be found only if the sign of the energetic particle magnetic drift-frequency can be reversed from its value in vacuum bad curvature without hot species diamagnetism. This is difficult to do in a tokamak because of the destabilizing contribution of the geodesic curvature to the drift frequency. Furthermore, for each of the two sloshing distributions employed (one contains only trapped particles; the other includes trapped and passing particles), a new ''continuum instability'' (where asymptotically along the field line the mode is a propagating plane wave) is found to be driven by geodesic curvature. These results indicate that energetic sloshing particles are not able to bridge the unstable gap to second stability

Basic physics of Alfven instabilities driven by energetic particles in toroidally confined plasmas

International Nuclear Information System (INIS)

Heidbrink, W. W.

2008-01-01

Superthermal energetic particles (EP) often drive shear Alfven waves unstable in magnetically confined plasmas. These instabilities constitute a fascinating nonlinear system where fluid and kinetic nonlinearities can appear on an equal footing. In addition to basic science, Alfven instabilities are of practical importance, as the expulsion of energetic particles can damage the walls of a confinement device. Because of rapid dispersion, shear Alfven waves that are part of the continuous spectrum are rarely destabilized. However, because the index of refraction is periodic in toroidally confined plasmas, gaps appear in the continuous spectrum. At spatial locations where the radial group velocity vanishes, weakly damped discrete modes appear in these gaps. These eigenmodes are of two types. One type is associated with frequency crossings of counterpropagating waves; the toroidal Alfven eigenmode is a prominent example. The second type is associated with an extremum of the continuous spectrum; the reversed shear Alfven eigenmode is an example of this type. In addition to these normal modes of the background plasma, when the energetic particle pressure is very large, energetic particle modes that adopt the frequency of the energetic particle population occur. Alfven instabilities of all three types occur in every toroidal magnetic confinement device with an intense energetic particle population. The energetic particles are most conveniently described by their constants of motion. Resonances occur between the orbital frequencies of the energetic particles and the wave phase velocity. If the wave resonance with the energetic particle population occurs where the gradient with respect to a constant of motion is inverted, the particles transfer energy to the wave, promoting instability. In a tokamak, the spatial gradient drive associated with inversion of the toroidal canonical angular momentum P ζ is most important. Once a mode is driven unstable, a wide variety of

Jupiter energetic particle experiment ESAD proton sensor design

International Nuclear Information System (INIS)

Gruhn, C.R.; Higbie, P.R.

1977-12-01

A proton sensor design for the Jupiter Energetic Particle Experiment is described. The sensor design uses avalanche multiplication in order to lower the effective energy threshold. A complete signal-to-noise analysis is given for this design

On contribution of energetic and heavy ions to the plasma pressure: Storm Sept 27 - Oct 4, 2002

Science.gov (United States)

Kronberg, E. A.; Mouikis, C.; Kistler, L. M.; Dandouras, I. S.; Daly, P. W.; Welling, D. T.; Grigorenko, E. E.

2015-12-01

Contribution of the energetic ions (>> 40 keV) and of heavy ions into the total plasma pressure is often neglected. In this study we evaluate the contribution of these components for the storm observed from September 27 to October 4 in 2002. The thermal component of the pressure for the protons, helium and oxygen at 0--40 keV/q is measured by the Cluster/CIS/CODIF sensor. The contribution of the energetic ions at energies >> 40 keV is calculated from the Cluster/RAPID/IIMS observations. The results show that before the storm has initiated, the contribution of the energetic ions in to the total pressure is indeed negligible in the tail plasma sheet, less than ˜1%. However, with the storm development contribution of the energetic part becomes significant, up to ˜30%, towards the recovery phase and cannot be neglected. Heavy ions contribute to the 27% of the total pressure and half of them are energetic. The contribution of energetic ions to the pressure of the ring current (L≃5) is significant. The heavy ions play a dominant role in the plasma pressure, about 62% during the main phase of the magnetic storm. Half of them are energetic ions. The SWMF/BATS-R-US MHD model underestimates the contribution of the energetic and heavy ions in to the ion distribution in the magnetotail plasma sheet and the ring current. The ring current plasma pressure distorts the terrestrial internal magnetic field and defines magnetic storm. Therefore, it is essential to take in to account the contribution of the energetic and heavy ions.

Alternative Energetics DC Microgrid With Hydrogen Energy Storage System

Directory of Open Access Journals (Sweden)

Zaļeskis Genadijs

2016-12-01

Full Text Available This paper is related to an alternative energetics microgrid with a wind generator and a hydrogen energy storage system. The main aim of this research is the development of solutions for effective use of the wind generators in alternative energetics devices, at the same time providing uninterrupted power supply of the critical loads. In this research, it was accepted that the alternative energetics microgrid operates in an autonomous mode and the connection to the conventional power grid is not used. In the case when wind speed is low, the necessary power is provided by the energy storage system, which includes a fuel cell and a tank with stored hydrogen. The theoretical analysis of the storage system operation is made. The possible usage time of the stored hydrogen depends on the available amount of hydrogen and the consumption of the hydrogen by the fuel cell. The consumption, in turn, depends on used fuel cell power. The experimental results suggest that if the wind generator can provide only a part of the needed power, the abiding power can be provided by the fuel cell. In this case, a load filter is necessary to decrease the fuel cell current pulsations.

Comparing Positively and Negatively Charged Distonic Radical Ions in Phenylperoxyl Forming Reactions.

Science.gov (United States)

Williams, Peggy E; Marshall, David L; Poad, Berwyck L J; Narreddula, Venkateswara R; Kirk, Benjamin B; Trevitt, Adam J; Blanksby, Stephen J

2018-06-04

In the gas phase, arylperoxyl forming reactions play a significant role in low-temperature combustion and atmospheric processing of volatile organic compounds. We have previously demonstrated the application of charge-tagged phenyl radicals to explore the outcomes of these reactions using ion trap mass spectrometry. Here, we present a side-by-side comparison of rates and product distributions from the reaction of positively and negatively charge tagged phenyl radicals with dioxygen. The negatively charged distonic radical ions are found to react with significantly greater efficiency than their positively charged analogues. The product distributions of the anion reactions favor products of phenylperoxyl radical decomposition (e.g., phenoxyl radicals and cyclopentadienone), while the comparable fixed-charge cations yield the stabilized phenylperoxyl radical. Electronic structure calculations rationalize these differences as arising from the influence of the charged moiety on the energetics of rate-determining transition states and reaction intermediates within the phenylperoxyl reaction manifold and predict that this influence could extend to intra-molecular charge-radical separations of up to 14.5 Å. Experimental observations of reactions of the novel 4-(1-carboxylatoadamantyl)phenyl radical anion confirm that the influence of the charge on both rate and product distribution can be modulated by increasing the rigidly imposed separation between charge and radical sites. These findings provide a generalizable framework for predicting the influence of charged groups on polarizable radicals in gas phase distonic radical ions. Graphical Abstract.

Hydrogen molecules inside fullerene C70: quantum dynamics, energetics, maximum occupancy, and comparison with C60.

Science.gov (United States)

Sebastianelli, Francesco; Xu, Minzhong; Bacić, Zlatko; Lawler, Ronald; Turro, Nicholas J

2010-07-21

energetic destabilization of (p-H(2))(2)@C(60). For these reasons, the T-R ZPE has to be calculated accurately and taken into account for reliable theoretical predictions regarding the stability of the endohedral fullerene complexes with hydrogen molecules and their maximum H(2) content.

The bending stiffness of shoes is beneficial to running energetics if it does not disturb the natural MTP joint flexion.

Science.gov (United States)

Oh, Keonyoung; Park, Sukyung

2017-02-28

A local minimum for running energetics has been reported for a specific bending stiffness, implying that shoe stiffness assists in running propulsion. However, the determinant of the metabolic optimum remains unknown. Highly stiff shoes significantly increase the moment arm of the ground reaction force (GRF) and reduce the leverage effect of joint torque at ground push-off. Inspired by previous findings, we hypothesized that the restriction of the natural metatarsophalangeal (MTP) flexion caused by stiffened shoes and the corresponding joint torque changes may reduce the benefit of shoe bending stiffness to running energetics. We proposed the critical stiffness, k cr , which is defined as the ratio of the MTP joint (MTPJ) torque to the maximal MTPJ flexion angle, as a possible threshold of the elastic benefit of shoe stiffness. 19 subjects participated in a running test while wearing insoles with five different bending stiffness levels. Joint angles, GRFs, and metabolic costs were measured and analyzed as functions of the shoe stiffness. No significant changes were found in the take-off velocity of the center of mass (CoM), but the horizontal ground push-offs were significantly reduced at different shoe stiffness levels, indicating that complementary changes in the lower-limb joint torques were introduced to maintain steady running. Slight increases in the ankle, knee, and hip joint angular impulses were observed at stiffness levels exceeding the critical stiffness, whereas the angular impulse at the MTPJ was significantly reduced. These results indicate that the shoe bending stiffness is beneficial to running energetics if it does not disturb the natural MTPJ flexion. Copyright © 2017 Elsevier Ltd. All rights reserved.

Online Measurement of Oxygen-Dependent Enzyme Reaction Kinetics

DEFF Research Database (Denmark)

Meissner, Murray Peter; Nordblad, Mathias; Woodley, John M

2018-01-01

accurate measurement of the oxygen mass balance in the gas-phase of a reactor. The method was successfully validated and demonstrated using two model reactions: firstly the oxidation of glucose by glucose oxidase and secondly the Baeyer-Villiger oxidation of macrocyclic ketones to lactones. Initial...

Plasma Interaction and Energetic Particle Dynamics near Callisto

Science.gov (United States)

Liuzzo, L.; Simon, S.; Feyerabend, M.; Motschmann, U. M.

2017-12-01

Callisto's magnetic environment is characterized by a complex admixture of induction signals from its conducting subsurface ocean, the interaction of corotating Jovian magnetospheric plasma with the moon's ionosphere and induced dipole, and the non-linear coupling between the effects. In contrast to other Galilean moons, ion gyroradii near Callisto are comparable to its size, requiring a kinetic treatment of the interaction region near the moon. Thus, we apply the hybrid simulation code AIKEF to constrain the competing effects of plasma interaction and induction. We determine their influence on the magnetic field signatures measured by Galileo during various Callisto flybys. We use the magnetic field calculated by the model to investigate energetic particle dynamics and their effect on Callisto's environment. From this, we provide a map of global energetic particle precipitation onto Callisto's surface, which may contribute to the generation of its atmosphere.

Measurement of energetic radiation caused by thunderstorm activities by a sounding balloon and ground observation

Science.gov (United States)

Torii, T.

2015-12-01

Energetic radiation caused by thunderstorm activity is observed at various places, such as the ground, high mountain areas, and artificial satellites. In order to investigate the radiation source and its energy distribution, we measured energetic radiation by a sounding balloon, and the ground observation. On the measurement inside/above the thundercloud, we conducted a sounding observation using a radiosonde mounted two GM tubes (for gamma-rays, and for beta/gamma-rays), in addition to meteorological instruments. The balloon passed through a region of strong echoes in a thundercloud shown by radar image, at which time an increase in counting rate of the GM tube about 2 orders of magnitude occurred at the altitude from 5 km to 7.5 km. Furthermore, the counting rate of two GM tubes indicated the tendency different depending on movement of a balloon. This result suggests that the ratio for the gamma-rays (energetic photons) of the beta-rays (energetic electrons) varies according to the place in the thundercloud. Furthermore, we carried out a ground observation of the energetic gamma rays during winter thunderstorm at a coastal area facing the Sea of Japan. Two types of the energetic radiation have been observed at this time. We report the outline of these measurements and analysis in the session of the AGU meeting.

Physico-mathematical model of motor vehicle of divided weight with unifying energetic element

Directory of Open Access Journals (Sweden)

Leonid M. Petrov

2015-12-01

Full Text Available The traction characteristics are important for ensuring of motor vehicle work process. In providing the traction characteristics the average velocity of mobile energetic transport grows, energy costs for work process execution are uprating and operation costs are reducing. The implementation of traction characteristics is performed by transmission of mobile energetic transport. Aim: The aim of the work is improvement of torque transfer technology from the engine to the wheel driving forces through the establishment of new construction of divided weight vehicle transmission. Materials and Methods: Consider a motor vehicle of divided weight with unifying energetic element which performs rotary motions relative to the vehicle frame. Results: It was shown that, the momentum which creates the rotational motion depends on the module and the direction of rotation speed of the unifying energetic element. For the first time, the technology and design of vehicle transmission which differs from previous designs by significant simplifying of the torque transmission from the engine to driving wheels at increased value of efficiency coefficient were proposed.