Study on Na layer response to geomagnetic activities based on Odin/OSIRIS Na density data

NASA Astrophysics Data System (ADS)

Tsuda, Takuo; Nakamura, Takuji; Hedin, Jonas; Gumbel, Jorg; Hosokawa, Keisuke; Ejiri, Mitsumu K.; Nishiyama, Takanori; Takahashi, Toru

2016-07-01

The Na layer is normally distributed from 80 to 110 km, and the height range is corresponding to the ionospheric D and E region. In the polar region, the energetic particles precipitating from the magnetosphere can often penetrate into the E region and even into the D region. Thus, the influence of the energetic particles to the Na layer is one of interests in the aspect of the atmospheric composition change accompanied with the auroral activity. There are several previous studies in this issue. For example, recently, we have reported an initial result on a clear relationship between the electron density increase (due to the energetic particles) and the Na density decrease from observational data sets obtained by Na lidar, EISCAT VHF radar, and optical instruments at Tromsoe, Norway on 24-25 January 2012. However, all of the previous studies had been carried out based on case studies by ground-based lidar observations. In this study, we have performed, for the first time, statistical analysis using Na density data from 2004 to 2009 obtained with the Optical Spectrograph and InfraRed Imager System (OSIRIS) onboard Odin satellite. In the presentation, we will show relationship between the Na density and geomagnetic activities, and its latitudinal variation. Based on these results, the Na layer response to the energetic particles will be discussed.

Synthesis, crystal structure and catalytic effect on thermal decomposition of RDX and AP: An energetic coordination polymer [Pb{sub 2}(C{sub 5}H{sub 3}N{sub 5}O{sub 5}){sub 2}(NMP)·NMP]{sub n}

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

Liu, Jin-jian; Yancheng Teachers College, Yancheng 224002; Liu, Zu-Liang, E-mail: liuzl@mail.njust.edu.cn

2013-04-15

An energetic lead(II) coordination polymer based on the ligand ANPyO has been synthesized and its crystal structure has been got. The polymer was characterized by FT-IR spectroscopy, elemental analysis, DSC and TG-DTG technologies. Thermal analysis shows that there are one endothermic process and two exothermic decomposition stages in the temperature range of 50–600 °C with final residues 57.09%. The non-isothermal kinetic has also been studied on the main exothermic decomposition using the Kissinger's and Ozawa–Doyle's methods, the apparent activation energy is calculated as 195.2 KJ/mol. Furthermore, DSC measurements show that the polymer has significant catalytic effect on the thermal decompositionmore » of ammonium perchlorate. - Graphical abstract: An energetic lead(II) coordination polymer of ANPyO has been synthesized, structurally characterized and properties tested. Highlights: ► We have synthesized and characterized an energetic lead(II) coordination polymer. ► We have measured its molecular structure and thermal decomposition. ► It has significant catalytic effect on thermal decomposition of AP.« less

Sugars as the Optimal Biosynthetic Carbon Substrate of Aqueous Life throughout the Universe

NASA Technical Reports Server (NTRS)

Weber, Arthur L.

1999-01-01

Our previous analysis of the energetics of metabolism showed that both the biosynthesis of amino acids and lipids from sugars, and the fermentation of organic substrates, were energetically driven by electron transfer reactions resulting in carbon redox disproportionation (Weber 1997). Redox disproportionation -- the spontaneous (energetically favorable) direction of carbon group transformation in biosynthesis -- is brought about and driven by the energetically downhill transfer of electron pairs from more oxidized carbon groups (with lower half-cell reduction potentials) to more reduced carbon groups (with higher half-cell reduction potentials). In this report, we compare the redox and kinetic properties of carbon groups in order to evaluate the relative biosynthetic capability of organic substrates, and to identify the optimal biosubstrate. This analysis revealed that sugars (monocarbonyl alditols) are the optimal biosynthetic substrate because they contain the maximum number of biosynthetically useful .high energy electrons/carbon atom , while still containing a single carbonyl group needed to kinetically facilitate their conversion to useful biosynthetic intermediates. This conclusion applies to aqueous life throughout the Universe because it is based on invariant aqueous carbon chemistry -- primarily, the universal reduction potentials of carbon groups.

Sugars as the optimal biosynthetic carbon substrate of aqueous life throughout the universe

NASA Technical Reports Server (NTRS)

Weber, A. L.

2000-01-01

Our previous analysis of the energetics of metabolism showed that both the biosynthesis of amino acids and lipids from sugars, and the fermentation of organic substrates, were energetically driven by electron transfer reactions resulting in carbon redox disproportionation (Weber, 1997). Redox disproportionation--the spontaneous (energetically favorable) direction of carbon group transformation in biosynthesis--is brought about and driven by the energetically downhill transfer of electron pairs from more oxidized carbon groups (with lower half-cell reduction potentials) to more reduced carbon groups (with higher half-cell reduction potentials). In this report, we compare the redox and kinetic properties of carbon groups in order to evaluate the relative biosynthetic capability of organic substrates, and to identify the optimal biosubstrate. This analysis revealed that sugars (monocarbonyl alditols) are the optimal biosynthetic substrate because they contain the maximum number of biosynthetically useful high energy electrons/carbon atom while still containing a single carbonyl group needed to kinetically facilitate their conversion to useful biosynthetic intermediates. This conclusion applies to aqueous life throughout the Universe because it is based on invariant aqueous carbon chemistry--primarily, the universal reduction potentials of carbon groups.

Preliminary Breakdown: Physical Mechanisms and Potential for Energetic Emissions

NASA Astrophysics Data System (ADS)

Petersen, D.; Beasley, W. H.

2014-12-01

Observations and analysis of the preliminary breakdown phase of virgin negative cloud-to-ground (-CG) lightning strokes will be presented. Of primary interest are the physical processes responsible for the fast electric field "characteristic" pulses that are often observed during this phase. The pulse widths of characteristic pulses are shown to occur as a superposed bimodal distribution, with the short and long modes having characteristic timescales on the order of 1 microsecond and 10 microseconds, respectively. Analysis of these pulses is based on comparison with laboratory observations of long spark discharge processes and with recently acquired high-speed video observations of a single -CG event. It will be argued that the fast electric field bimodal distribution is the result of conventional discharge processes operating in an extensive strong ambient electric field environment. An important related topic will also be discussed, where it will be argued that preliminary breakdown discharges are capable of generating energetic electrons and may therefore seed relativistic electron avalanches that go on to produce pulsed energetic photon emissions.

Ignition sensitivity study of an energetic train configuration using experiments and simulation

NASA Astrophysics Data System (ADS)

Kim, Bohoon; Yu, Hyeonju; Yoh, Jack J.

2018-06-01

A full scale hydrodynamic simulation intended for the accurate description of shock-induced detonation transition was conducted as a part of an ignition sensitivity analysis of an energetic component system. The system is composed of an exploding foil initiator (EFI), a donor explosive unit, a stainless steel gap, and an acceptor explosive. A series of velocity interferometer system for any reflector measurements were used to validate the hydrodynamic simulations based on the reactive flow model that describes the initiation of energetic materials arranged in a train configuration. A numerical methodology with ignition and growth mechanisms for tracking multi-material boundary interactions as well as severely transient fluid-structure coupling between high explosive charges and metal gap is described. The free surface velocity measurement is used to evaluate the sensitivity of energetic components that are subjected to strong pressure waves. Then, the full scale hydrodynamic simulation is performed on the flyer impacted initiation of an EFI driven pyrotechnical system.

Circumsolar Energetic Particle Distribution on 2011 November 3

NASA Astrophysics Data System (ADS)

Gómez-Herrero, R.; Dresing, N.; Klassen, A.; Heber, B.; Lario, D.; Agueda, N.; Malandraki, O. E.; Blanco, J. J.; Rodríguez-Pacheco, J.; Banjac, S.

2015-01-01

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.

Energetic Particles of keV–MeV Energies Observed near Reconnecting Current Sheets at 1 au

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

Khabarova, Olga V.; Zank, Gary P.

2017-07-01

We provide evidence for particle acceleration up to ∼5 MeV at reconnecting current sheets in the solar wind based on both case studies and a statistical analysis of the energetic ion and electron flux data from the five Advanced Composition Explorer Electron, Proton, and Alpha Monitor (EPAM) detectors. The case study of a typical reconnection exhaust event reveals (i) a small-scale peak of the energetic ion flux observed in the vicinity of the reconnection exhaust and (ii) a long-timescale atypical energetic particle event (AEPE) encompassing the reconnection exhaust. AEPEs associated with reconnecting strong current sheets last for many hours, evenmore » days, as confirmed by statistical studies. The case study shows that time-intensity profiles of the ion flux may vary significantly from one EPAM detector to another partially because of the local topology of magnetic fields, but mainly because of the impact of upstream magnetospheric events; therefore, the occurrence of particle acceleration can be hidden. The finding of significant particle energization within a time interval of ±30 hr around reconnection exhausts is supported by a superposed epoch analysis of 126 reconnection exhaust events. We suggest that energetic particles initially accelerated via prolonged magnetic reconnection are trapped and reaccelerated in small- or medium-scale magnetic islands surrounding the reconnecting current sheet, as predicted by the transport theory of Zank et al. Other mechanisms of initial particle acceleration can contribute also.« less

Nitrogen-rich salts based on the energetic [monoaquabis(N,N-bis(1H-tetrazol-5-yl)amine)-zinc(II)] anion: a promising design in the development of new energetic materials.

PubMed

Li, Fugang; Bi, Yangang; Zhao, Wenyuan; Zhang, Tonglai; Zhou, Zunning; Yang, Li

2015-02-16

Nitrogen-rich energetic salts involving various cations (lithium, 1; ammonium, 2; hydrazinium, 3; hydroxylammonium, 4; guanidinium, 5; aminoguanidinium, 6; diaminoguanidinium, 7; and triaminoguanidinium, 8) based on nitrogen-rich anion [Zn(BTA)2(H2O)](2-) (N% = 65.37, BTA = N,N-bis[1H-tetrazol-5-yl]amine anion) were synthesized with a simple method. The crystal structures of all compounds except 1, 2, and 6 were determined by single-crystal X-ray diffraction and fully characterized by elemental analysis and FT-IR spectroscopy. The thermal stabilities were investigated by differential scanning calorimetry (DSC). The DSC results show that all compounds exhibit high thermal stabilities (decomposition temperature >200 °C). Additionally, the heats of formation were calculated on the basis of the experimental constant-volume energies of combustion measured by using bomb calorimetry. Lastly, the sensitivities toward impact and friction were assessed according to Bundesamt für Materialforschung (BAM) standard methods.

The energetics of central nervous system white matter

PubMed Central

Harris, Julia J.; Attwell, David

2012-01-01

The energetics of CNS white matter are poorly understood. We derive a signalling energy budget for rodent white matter (based on data from the optic nerve and corpus callosum) which can be compared to previous energy budgets for the grey matter regions of the brain, perform a cost-benefit analysis of the energetics of myelination, and assess mechanisms for energy production and glucose supply in myelinated axons. We show that white matter synapses consume ≤0.5% of the energy of grey matter synapses and that this, rather than more energy-efficient action potentials, is the main reason why CNS white matter uses less energy than grey matter. Surprisingly, while the energetic cost of building myelin could be repaid within months by the reduced ATP cost of neuronal action potentials, the energetic cost of maintaining the oligodendrocyte resting potential usually outweighs the saving on action potentials. Thus, although it dramatically speeds action potential propagation, myelination need not save energy. Finally, we show that mitochondria in optic nerve axons could sustain measured firing rates with a plausible density of glucose transporters in the nodal membrane, without the need for energy transfer from oligodendrocytes. PMID:22219296

Spectral Energetics Diagnoses and FGGE Special Observing Periods and Energetics Analyses of Forecast Experiments with GLAS GCM

NASA Technical Reports Server (NTRS)

Kung, E. C.

1984-01-01

Energetics characteristics of Goddard Laboratory for Atmospheric Sciences (GLAS) General Circulation Models (GCM) as they are reflected on the First GARD GLobal Experiment (FGGE) analysis data set are discussed. Energetics descriptions of GLAS GCM forecast experiments are discussed as well as Eneretics response of GLAS GCM climatic simulation experiments.

Incipient motion in gravel bed rivers due to energetic turbulent flow events

NASA Astrophysics Data System (ADS)

Valyrakis, Manousos

2013-04-01

This contribution reviews recent developments and contributions in the field of incipient motion and entrainment of coarse sediment grains due to the action of near bed turbulent flows. Specifically, traditional shear based spatio-temporally averaged concepts and instantaneous stress tensor criteria are contrasted to the newly proposed flow event based impulse and energy criteria. The energy criterion, suggests that only sufficiently energetic turbulent events can remove a particle from its resting position on the bed surface and result on its entrainment downstream. While the impulse and energy criteria are interconnected through the energy-impulse equation, the later appears to be more versatile and appropriate for generalising to sediment transport. These flow event based criteria have a sound physical basis for describing the intermittent character of particle entrainment as inherited by near boundary turbulence at near threshold conditions. These criteria can be derived from fundamental laws of physics such as Newtonian classical mechanics and the Lagrange equations respectively. The energetic events that are capable of performing geomorphic work at the scale of individual particles are shown to follow a power law, meaning that more energetic events (capable of removing larger stones) are expected to occur less frequently. In addition, this paper discusses the role of the coefficient of energy transfer efficiency introduced in the energy equation for particle entrainment. A preliminary investigation from analysis of a series of mobile grain flume experiments illustrates that different signatures of turbulence or sequence of flow structures may have different effectiveness towards particle transport. Characteristic cases of specific energetic flow events and the associated particle response are shown and classified with regard to the time required for complete entrainment. Finally these findings are commented with respect to the implications for sediment transport.

An analysis of the Lorenz energy cycle for conditions of low, middle and high CO2 concentrations based on the RCP2.6, RCP4.5 and RCP8.5

NASA Astrophysics Data System (ADS)

Veiga, J. A.; Ambrizzi, T.

2013-05-01

The energetic analysis in this study takes account the new set of scenarios forcing experiments: RCP85, RCP45, RCP26. The model used in this study pertains to the fifth Coupled Model Intercomparison Project (CMIP5). The results show a decrease in the most of energy terms of the Lorenz energetics for the global domain. The reduction of the values in the energy cycle is clear and is independent of the CO2 emission scenario. However, the strongest reduction is related to the highest radiative forcing experiment the RCP85. As an inverse behavior the results show an increase in CK, KZ and KE components of the energy cycle. Similar reduction in the energetics intensity is observed for the SH domain, with RCP85 emission scenario provoking the most intense decrease in the energy terms. However, for this scenario the energetics projection indicates an increase in KZ of 24.6%, which is higher than for global (21.56%) and for the NH (9.36%) domains. The increase of KZ for all domains is attributed to the increase in CK, which in this case acts as a source of energy for KZ, and to the efficiency factor, which is defined as the rate between conversion and generation. The NH energetics suffer changes in the energy cycle as well. The results showed a reduction in CE for all scenarios, however KE suffer low rate of increase relative for the historical experiment.

Unfolding and folding internal friction of β-hairpins is smaller than that of α-helices.

PubMed

Schulz, Julius C F; Miettinen, Markus S; Netz, R R

2015-04-02

By the forced unfolding of polyglutamine and polyalanine homopeptides in competing α-helix and β-hairpin secondary structures, we disentangle equilibrium free energetics from nonequilibrium dissipative effects. We find that α-helices are characterized by larger friction or dissipation upon unfolding, regardless of whether they are free energetically preferred over β-hairpins or not. Our analysis, based on MD simulations for atomistic peptide models with explicit water, suggests that this difference is related to the internal friction and mostly caused by the different number of intrapeptide hydrogen bonds in the α-helix and β-hairpin states.

Viability of long range dragonfly migration across the Indian Ocean: An energetics perspective

NASA Astrophysics Data System (ADS)

Saha, Sandeep; Nirwal, Satvik

2016-11-01

Recently Pantala flavescens (dragonflies) have been reported to migrate in millions from India to Eastern Africa on a multigenerational migratory circuit of length 14000-18000 kms. We attempt to understand the ability of dragonflies to perform long range migration by examining the energetics using computer simulations. In absence of a theory for long range insect migrations, we resort to the extensive literature on long range bird migration from the energetics perspective. The flight energetics depends upon instantaneous power and velocity. The mechanical flight power is computed from the power curve which is then converted to mass depletion using Brequet's equation. However, the mechanical flight power itself depends upon the instantaneous velocity which can vary depending upon the current mass. In order to predict the range in our simulations, we assume that the insect progressively tries to achieve the maximum range velocity. The results indicate that the migration range is approximately 1260 kms in 70 hours based on the true airspeed. However, our analysis is restricted by the lack of data and certain caveats in drag prediction and basal metabolism rate.

Enhanced Scattering of Diffuse Ions on Front of the Earth's Quasi-Parallel Bow Shock: a Case Study

NASA Astrophysics Data System (ADS)

Kis, A.; Matsukiyo, S.; Otsuka, F.; Hada, T.; Lemperger, I.; Dandouras, I. S.; Barta, V.; Facsko, G. I.

2017-12-01

In the analysis we present a case study of three energetic upstream ion events at the Earth's quasi-parallel bow shock based on multi-spacecraft data recorded by Cluster. The CIS-HIA instrument onboard Cluster provides partial energetic ion densities in 4 energy channels between 10 and 32 keV.The difference of the partial ion densities recorded by the individual spacecraft at various distances from the bow shock surface makes possible the determination of the spatial gradient of energetic ions.Using the gradient values we determined the spatial profile of the energetic ion partial densities as a function of distance from the bow shock and we calculated the e-folding distance and the diffusion coefficient for each event and each ion energy range. Results show that in two cases the scattering of diffuse ions takes place in a normal way, as "by the book", and the e-folding distance and diffusion coefficient values are comparable with previous results. On the other hand, in the third case the e-folding distance and the diffusion coefficient values are significantly lower, which suggests that in this case the scattering process -and therefore the diffusive shock acceleration (DSA) mechanism also- is much more efficient. Our analysis provides an explanation for this "enhanced" scattering process recorded in the third case.

3D Simulations of Void collapse in Energetic Materials

NASA Astrophysics Data System (ADS)

Rai, Nirmal Kumar; Udaykumar, H. S.

2017-06-01

Voids present in the microstructure of heterogeneous energetic materials effect the sensitivity towards ignition. It is established that the morphology of voids can play a significant role in sensitivity enhancement of energetic materials. Depending on the void shape, sensitivity can be either increased or decreased under given loading conditions. In the past, effects of different void shapes i.e. triangular, ellipse, cylindrical etc. on the sensitivity of energetic materials have been analyzed. However, most of these studies are performed in 2D and are limited under the plain strain assumption. Axisymmetric studies have also been performed in the past to incorporate the 3D effects, however axisymmetric modeling is limited to only certain geometries i.e. sphere. This work analyzes the effects of various void shapes in three dimensions on the ignition behavior of HMX. Various void shapes are analyzed including spherical, prolate and oblate speheroid oriented at different orientations, etc. Three dimensional void collapse simulations are performed on a single void to quantify the effects void morphology on initiation. A Cartesian grid based Eulerian solver SCIMITAR3D is used to perform the void collapse simulations. Various aspects of void morphology i.e. size, thickness of voids, elongation, orientation etc. are considered to obtain a comprehensive analysis. Also, 2D plane strain calculations are compared with the three dimensional analysis to evaluate the salient differences between 2D and 3D modeling.

Phenomenology and energetics of diffusion across cell phase states.

PubMed

Ashrafuzzaman, Md

2015-11-01

Cell based transport properties have been mathematically addressed. Cell contained cross boundary diffusion of materials has been explained using valid formalisms and related analytical expressions have been developed. Various distinguishable physical structures and their properties raise different general structure specific diffusion mechanisms and controlled transport related parameters. Some of these parameters play phenomenological roles and some cause regulatory effects. The cell based compartments may be divided into three major physical phase states namely liquid, plasma and solid phase states. Transport of ions, nutrients, small molecules like proteins, etc. across inter phase states and intraphase states follows general transport related formalisms. Creation of some localized permanent and/or temporary structures e.g., ion channels, clustering of constituents, etc. and the transitions between such structures appear as regulators of the transport mechanisms. In this article, I have developed mainly a theoretical analysis of the commonly observed cell transport phenomena. I have attempted to develop formalisms on general cell based diffusion followed by a few numerical computations to address the analytical expression phenomenologically. I have then extended the analysis to adopting with the local structure originated energetics. Independent or correlated molecular transport naturally relies on some general parameters that define the nature of local cell environment as well as on some occasionally raised or transiently active stochastic resonance due to localized interactions. Short and long range interaction energies play crucial roles in this regard. Physical classification of cellular compartments has led us developing analytical expressions on both biologically observed diffusion mechanisms and the diffusions's occasional stochasticity causing energetics. These analytical expressions help us address the diffusion phenomena generally considering the physical properties of the biostructures across the diffusion pathways. A specific example case of single molecule transport and localized interaction energetics in a specific cell phase has been utilized to address the diffusion quite clearly. This article helps to address the mechanisms of cell based diffusion and nutrient movements and thus helps develop strategic templates to manipulate the diffusion mechanisms. Application of the theoretical knowledge into designing or discovering drugs or small molecule inhibitors targeting cell based structures may open up new avenues in biomedical sciences.

Bis(4-nitraminofurazanyl-3-azoxy)azofurazan and Derivatives: 1,2,5-Oxadiazole Structures and High-Performance Energetic Materials.

PubMed

Liu, Yuji; Zhang, Jiaheng; Wang, Kangcai; Li, Jinshan; Zhang, Qinghua; Shreeve, Jean'ne M

2016-09-12

Bis(4-nitraminofurazanyl-3-azoxy)azofurazan (1) and ten of its energetic salts were prepared and fully characterized. Computational analysis based on isochemical shielding surface and trigger bond dissociation enthalpy provide a better understanding of the thermal stabilities for nitramine-furazans. These energetic compounds exhibit good densities, high heats of formation, and excellent detonation velocity and pressure. Some representative compounds, for example, 1 (vD : 9541 m s(-1) ; P: 40.5 GPa), and 4 (vD : 9256 m s(-1) ; P: 38.0 GPa) exhibit excellent detonation performances, which are comparable with current high explosives such as RDX (vD : 8724 m s(-1) ; P: 35.2 GPa) and HMX (vD : 9059 m s(-1) ; P: 39.2 GPa). © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

High-frequency shear Alfven instability driven by circulating energetic ions in NSTX

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

Kolesnichenko, Ya. I.; White, R. B.; Yakovenko, Yu. V.

2006-12-15

It is shown that a number of features of an instability with the frequency comparable to the ion gyrofrequency observed in the National Spherical Torus Experiment [E. D. Fredrickson et al., 'Observation of hole-clump pair generation by global or compressional Alfven eigenmodes', Contributed Papers, 33rd European Physical Society Conference on Plasma Physics, Rome, 2006, Europhysics Conference Abstracts (European Physical Society, Petit-Lancy, 2006), Report P5.058 (unpublished)] is consistent with the features of the Alfven instability with large, about the inverse, Larmor radius of the energetic ions ({rho}{sub b}{sup -1}) longitudinal wavenumbers. The conclusions drawn are based on an analysis of themore » resonant interaction of the energetic circulating ions and the waves, as well as on the calculation of the instability growth rate taking into account effects of the finite Larmor radius, {rho}{sub b}.« less

Constraint-Based Modeling of Carbon Fixation and the Energetics of Electron Transfer in Geobacter metallireducens

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

Feist, AM; Nagarajan, H; Rotaru, AE

2014-04-24

Geobacter species are of great interest for environmental and biotechnology applications as they can carry out direct electron transfer to insoluble metals or other microorganisms and have the ability to assimilate inorganic carbon. Here, we report on the capability and key enabling metabolic machinery of Geobacter metallireducens GS-15 to carry out CO2 fixation and direct electron transfer to iron. An updated metabolic reconstruction was generated, growth screens on targeted conditions of interest were performed, and constraint-based analysis was utilized to characterize and evaluate critical pathways and reactions in G. metallireducens. The novel capability of G. metallireducens to grow autotrophically withmore » formate and Fe(III) was predicted and subsequently validated in vivo. Additionally, the energetic cost of transferring electrons to an external electron acceptor was determined through analysis of growth experiments carried out using three different electron acceptors (Fe(III), nitrate, and fumarate) by systematically isolating and examining different parts of the electron transport chain. The updated reconstruction will serve as a knowledgebase for understanding and engineering Geobacter and similar species. Author Summary The ability of microorganisms to exchange electrons directly with their environment has large implications for our knowledge of industrial and environmental processes. For decades, it has been known that microbes can use electrodes as electron acceptors in microbial fuel cell settings. Geobacter metallireducens has been one of the model organisms for characterizing microbe-electrode interactions as well as environmental processes such as bioremediation. Here, we significantly expand the knowledge of metabolism and energetics of this model organism by employing constraint-based metabolic modeling. Through this analysis, we build the metabolic pathways necessary for carbon fixation, a desirable property for industrial chemical production. We further discover a novel growth condition which enables the characterization of autotrophic (i.e., carbon-fixing) metabolism in Geobacter. Importantly, our systems-level modeling approach helped elucidate the key metabolic pathways and the energetic cost associated with extracellular electron transfer. This model can be applied to characterize and engineer the metabolism and electron transfer capabilities of Geobacter for biotechnological applications.« less

Modeling Whistler Wave Generation Regimes In Magnetospheric Cyclotron Maser

NASA Astrophysics Data System (ADS)

Pasmanik, D. L.; Demekhov, A. G.; Trakhtengerts, V. Y.; Parrot, M.

Numerical analysis of the model for cyclotron instability development in the Earth magnetosphere is made.This model, based on the self-consistent set of equations of quasi-linear plasma theory, describes different regimes of wave generation and related energetic particle precipitation. As the source of free energy the injection of energetic electrons with transverse anisotropic distribution function to the interaction region is considered. Two different mechanisms of energetic electron loss from the interaction region are discussed. The first one is precipitation of energetic particles via the loss cone. The other mechanism is drift of particles away from the interaction region across the mag- netic field line. In the case of interaction in plasmasphere or rather large areas of cold plasma density enhancement the loss cone precipitation are dominant. For interaction in a subauroral duct losses due to drift are most effective. A parametric study of the model for both mechanisms of particle losses is made. The main attention is paid to the analysis of generation regimes for different characteristics of energetic electron source, such as the shape of pitch-angle distributions and elec- tron density. We show that in addition to the well-known stationary generation and periodic regime with successive spikes of similar shape, more complex forms of wave spectrum exist. In particular, we found a periodic regime, in which a single period in- cludes two separate spikes with different spectral shapes. In another regime, periodic generation of spikes at higher frequencies together with quasi-stationary generation at lower frequencies occurs. Quasi-periodic regime with spike overlapping, i.e. when generation of a new spike begins before the previous one is over is also found. Results obtained are compared with experimental data on quasi-periodic regimes of whistler wave generation.

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

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

Chen, Liu

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 novelmore » 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.« less

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

PubMed

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.

Size dependence of energetic properties in nanowire-based energetic materials

NASA Astrophysics Data System (ADS)

Menon, L.; Aurongzeb, D.; Patibandla, S.; Bhargava Ram, K.; Richter, C.; Sacco, A.

2006-08-01

We prepared nanowire-array-based thin film energetic nanocomposites based on Al -Fe2O3. The ignition properties as a function of wire dimensions and interwire spacing have been investigated. We show significant variations in ignition behavior, which we relate to the kinetic and heat transfer dynamics of the various configurations studied. Our results indicate the possibility for nanoscale control of reaction parameters such as flame temperature and burn rate in such composites for optimized configurations (optimum wire size, interwire spacing, film thickness, etc.).

Momentum and Energy Assessments with NASA and Other Model and Data Assimilation Systems

NASA Technical Reports Server (NTRS)

Salstein, David; Nelson, Peter; Hu, Wen-Jie

2001-01-01

Support from the NASA Global Modeling and Analysis Program has been used for the following research objectives: 1) the study of aspects of dynamics of torques and angular momentum based on the Goddard GEOS and other analyses; 2) the study of how models participating in the second Atmospheric Model Intercomparison Project (AMIP-2) have success in simulating certain large-scale quantities; 3) the study of the energetics and momentum cycle from certain runs from the Goddard Laboratory for Atmospheres and other models as well; 4) the assessment of changes in diabatic heating and related energetics in the community climate model (CCM3); 5) the analysis of modes of climate of the atmosphere, especially the Arctic and North Atlantic Oscillations. Further information on these endeavors will be provided in published works and the Final Report of the project.

Defect charge states in Si doped hexagonal boron-nitride monolayer

NASA Astrophysics Data System (ADS)

Mapasha, R. E.; Molepo, M. P.; Andrew, R. C.; Chetty, N.

2016-02-01

We perform ab initio density functional theory calculations to investigate the energetics, electronic and magnetic properties of isolated stoichiometric and non-stoichiometric substitutional Si complexes in a hexagonal boron-nitride monolayer. The Si impurity atoms substituting the boron atom sites SiB giving non-stoichiometric complexes are found to be the most energetically favourable, and are half-metallic and order ferromagnetically in the neutral charge state. We find that the magnetic moments and magnetization energies increase monotonically when Si defects form a cluster. Partial density of states and standard Mulliken population analysis indicate that the half-metallic character and magnetic moments mainly arise from the Si 3p impurity states. The stoichiometric Si complexes are energetically unfavorable and non-magnetic. When charging the energetically favourable non-stoichiometric Si complexes, we find that the formation energies strongly depend on the impurity charge states and Fermi level position. We also find that the magnetic moments and orderings are tunable by charge state modulation q  =  -2, -1, 0, +1, +2. The induced half-metallic character is lost (retained) when charging isolated (clustered) Si defect(s). This underlines the potential of a Si doped hexagonal boron-nitride monolayer for novel spin-based applications.

Conformational elasticity can facilitate TALE-DNA recognition

PubMed Central

Lei, Hongxing; Sun, Jiya; Baldwin, Enoch P.; Segal, David J.; Duan, Yong

2015-01-01

Sequence-programmable transcription activator-like effector (TALE) proteins have emerged as a highly efficient tool for genome engineering. Recent crystal structures depict a transition between an open unbound solenoid and more compact DNA-bound solenoid formed by the 34 amino acid repeats. How TALEs switch conformation between these two forms without substantial energetic compensation, and how the repeat-variable di-residues (RVDs) discriminate between the cognate base and other bases still remain unclear. Computational analysis on these two aspects of TALE-DNA interaction mechanism has been conducted in order to achieve a better understanding of the energetics. High elasticity was observed in the molecular dynamics simulations of DNA-free TALE structure that started from the bound conformation where it sampled a wide range of conformations including the experimentally determined apo- and bound- conformations. This elastic feature was also observed in the simulations starting from the apo form which suggests low free energy barrier between the two conformations and small compensation required upon binding. To analyze binding specificity, we performed free energy calculations of various combinations of RVDs and bases using Poisson-Boltzmann/surface area (PBSA) and other approaches. The PBSA calculations indicated that the native RVD-base structures had lower binding free energy than mismatched structures for most of the RVDs examined. Our theoretical analyses provided new insight on the dynamics and energetics of TALE-DNA binding mechanism. PMID:24629191

Conformational elasticity can facilitate TALE-DNA recognition.

PubMed

Lei, Hongxing; Sun, Jiya; Baldwin, Enoch P; Segal, David J; Duan, Yong

2014-01-01

Sequence-programmable transcription activator-like effector (TALE) proteins have emerged as a highly efficient tool for genome engineering. Recent crystal structures depict a transition between an open unbound solenoid and more compact DNA-bound solenoid formed by the 34 amino acid repeats. How TALEs switch conformation between these two forms without substantial energetic compensation, and how the repeat-variable di-residues (RVDs) discriminate between the cognate base and other bases still remain unclear. Computational analysis on these two aspects of TALE-DNA interaction mechanism has been conducted in order to achieve a better understanding of the energetics. High elasticity was observed in the molecular dynamics simulations of DNA-free TALE structure that started from the bound conformation where it sampled a wide range of conformations including the experimentally determined apo and bound conformations. This elastic feature was also observed in the simulations starting from the apo form which suggests low free energy barrier between the two conformations and small compensation required upon binding. To analyze binding specificity, we performed free energy calculations of various combinations of RVDs and bases using Poisson-Boltzmann surface area (PBSA) and other approaches. The PBSA calculations indicated that the native RVD-base structures had lower binding free energy than mismatched structures for most of the RVDs examined. Our theoretical analyses provided new insight on the dynamics and energetics of TALE-DNA binding mechanism. © 2014 Elsevier Inc. All rights reserved.

Morphological effects on sensitivity of heterogeneous energetic materials

NASA Astrophysics Data System (ADS)

Roy, Sidhartha; Rai, Nirmal; Sen, Oishik; Udaykumar, H. S.

2017-06-01

The mesoscale physical response under shock loading in heterogeneous energetics is inherently linked to the microstructural characteristics. The current work demonstrates the connection between the microstructural features of porous energetic material and its sensitivity. A unified levelset based framework is developed to characterize the microstructures of a given sample. Several morphological metrics describing the mesoscale geometry of the materials are extracted using the current tool including anisotropy, tortuosity, surface to volume, nearest neighbors, size and curvature distributions. The relevant metrics among the ones extracted are identified and correlated to the mesoscale response of the energetic materials under shock loading. Two classes of problems are considered here: (a) field of idealized voids embedded in the HMX material and (b) real samples of pressed HMX. The effects of stochasticity associated with void arrangements on the sensitivity of the energetic material samples are shown. In summary, this work demonstrates the relationship between the mesoscale morphology and shock response of heterogeneous energetic materials using a levelset based framework.

Structural, energetic, and electronic trends in low-dimensional late-transition-metal systems

NASA Astrophysics Data System (ADS)

Hu, C. H.; Chizallet, C.; Toulhoat, H.; Raybaud, P.

2009-05-01

Using first-principles calculations, we present a comprehensive investigation of the structural trends of low dimensionality late 4d (from Tc to Ag) and 5d (from Re to Au) transition-metal systems including 13-atom clusters. Energetically favorable clusters not being reported previously are discovered by molecular-dynamics simulation based on the simulated annealing method. They allow a better agreement between experiments and theory for their magnetic properties. The structural periodic trend exhibits a nonmonotonic variation of the ratio of square to triangular facets for the two rows, with a maximum for Rh13 and Ir13 . By a comparative analysis of the relevant energetic and electronic properties performed on other metallic systems with reduced dimensionalities such as four-atom planar clusters, one-dimensional (1D) scales, double scales, 1D cylinders, monatomic films, two and seven layer slabs, we highlight that this periodic trend can be generalized. Hence, it appears that 1D-metallic nanocylinders or 1D-double nanoscales (with similar binding energies as TM13 ) also favor square facets for Rh and Ir. We finally propose an interpretation based on the evolution of the width of the valence band and of the Coulombic repulsions of the bonding basins.

DMSO/base hydrolysis method for the disposal of high explosives and related energetic materials

DOEpatents

Desmare, Gabriel W.; Cates, Dillard M.

2002-05-14

High explosives and related energetic materials are treated via a DMSO/base hydrolysis method which renders them non-explosive and/or non-energetic. For example, high explosives such as 1,3,5,7-tetraaza-1,3,5,7-tetranitrocyclooctane (HMX), 1,3,5-triaza-1,3,5-trinitrocyclohexane (RDX), 2,4,6-trinitrotoluene (TNT), or mixtures thereof, may be dissolved in a polar, aprotic solvent and subsequently hydrolyzed by adding the explosive-containing solution to concentrated aqueous base. Major hydrolysis products typically include nitrite, formate, and nitrous oxide.

Energy crops on landfills: functional, environmental, and costs analysis of different landfill configurations.

PubMed

Pivato, Alberto; Garbo, Francesco; Moretto, Marco; Lavagnolo, Maria Cristina

2018-02-09

The cultivation of energy crops on landfills represents an important challenge for the near future, as the possibility to use devalued sites for energy production is very attractive. In this study, four scenarios have been assessed and compared with respect to a reference case defined for northern Italy. The scenarios were defined taking into consideration current energy crops issues. In particular, the first three scenarios were based on energy maximisation, phytotreatment ability, and environmental impact, respectively. The fourth scenario was a combination of these characteristics emphasised by the previous scenarios. A multi-criteria analysis, based on economic, energetic, and environmental aspects, was performed. From the analysis, the best scenario resulted to be the fourth, with its ability to pursue several objectives simultaneously and obtain the best score relatively to both environmental and energetic criteria. On the contrary, the economic criterion emerges as weak, as all the considered scenarios showed some limits from this point of view. Important indications for future designs can be derived. The decrease of leachate production due to the presence of energy crops on the top cover, which enhances evapotranspiration, represents a favourable but critical aspect in the definition of the results.

Novel Energetic Compounds Based on 3-Methyl-1,2,5-Oxadiazole 2-Oxide

NASA Astrophysics Data System (ADS)

Xu, Zhen; Yang, Hongwei; Cheng, Guangbin

2018-01-01

Two derivatives of 3-methyl-1,2,5-oxadiazole 2-oxide, (E) 4-methyl-1,2,5-oxadiazole-3-carboxaldehyde 5-oxide (2,4,6-trinitrophenyl)hydrazone (1) and 2,2,2-trinitroethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate 5-oxide (2), were designed, synthesized, and fully characterized. The structures of the new compounds were confirmed by single-crystal X-ray analysis. Physicochemical and energetic properties including density, thermal stability, and sensitivity were investigated, and energetic properties (e.g., detonation velocities and detonation pressures) were calculated using EXPLO5 code. The results indicated that compound 1 exhibits positive heat of formation of 448.0 kJ mol-1 and acceptable sensitivities (IS: 20 J, FS: 280 N). In addition, compound 2 possesses low melting point (99.92°C), moderate decomposition temperature (183.67°C), good detonation performances (D: 8430 m s-1; P: 31.5 GPa), and lower sensitivities (IS: 18 J; FS: 220 N), which suggest 2 has the potential to be melt-cast explosive.

Computer-aided drug design of falcipain inhibitors: virtual screening, structure-activity relationships, hydration site thermodynamics, and reactivity analysis.

PubMed

Shah, Falgun; Gut, Jiri; Legac, Jennifer; Shivakumar, Devleena; Sherman, Woody; Rosenthal, Philip J; Avery, Mitchell A

2012-03-26

Falcipains (FPs) are hemoglobinases of Plasmodium falciparum that are validated targets for the development of antimalarial chemotherapy. A combined ligand- and structure-based virtual screening of commercial databases was performed to identify structural analogs of virtual screening hits previously discovered in our laboratory. A total of 28 low micromolar inhibitors of FP-2 and FP-3 were identified and the structure-activity relationship (SAR) in each series was elaborated. The SAR of the compounds was unusually steep in some cases and could not be explained by a traditional analysis of the ligand-protein interactions (van der Waals, electrostatics, and hydrogen bonds). To gain further insights, a statistical thermodynamic analysis of explicit solvent in the ligand binding domains of FP-2 and FP-3 was carried out to understand the roles played by water molecules in binding of these inhibitors. Indeed, the energetics associated with the displacement of water molecules upon ligand binding explained some of the complex trends in the SAR. Furthermore, low potency of a subset of FP-2 inhibitors that could not be understood by the water energetics was explained in the context of poor chemical reactivity of the reactive centers of these compounds. The present study highlights the importance of considering energetic contributors to binding beyond traditional ligand-protein interactions. © 2012 American Chemical Society

Prediction of luciferase inhibitors by the high-performance MIEC-GBDT approach based on interaction energetic patterns.

PubMed

Chen, Fu; Sun, Huiyong; Liu, Hui; Li, Dan; Li, Youyong; Hou, Tingjun

2017-04-12

High-throughput screening (HTS) is widely applied in many fields ranging from drug discovery to clinical diagnostics and toxicity assessment. Firefly luciferase is commonly used as a reporter to monitor the effect of chemical compounds on the activity of a specific target or pathway in HTS. However, the false positive rate of luciferase-based HTS is relatively high because many artifacts or promiscuous compounds that have direct interaction with the luciferase reporter enzyme are usually identified as active compounds (hits). Therefore, it is necessary to develop a rapid screening method to identify these compounds that can inhibit the luciferase activity directly. In this study, a virtual screening (VS) classification model called MIEC-GBDT (MIEC: Molecular Interaction Energy Components; GBDT: Gradient Boosting Decision Tree) was developed to distinguish luciferase inhibitors from non-inhibitors. The MIECs calculated by Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) free energy decomposition were used to energetically characterize the binding pattern of each small molecule at the active site of luciferase, and then the GBDT algorithm was employed to construct the classifiers based on MIECs. The predictions to the test set show that the optimized MIEC-GBDT model outperformed molecular docking and MM/GBSA rescoring. The best MIEC-GBDT model based on the MIECs with the energy terms of ΔG ele , ΔG vdW , ΔG GB , and ΔG SA achieves the prediction accuracies of 87.2% and 90.3% for the inhibitors and non-inhibitors in the test sets, respectively. Moreover, the energetic analysis of the vital residues suggests that the energetic contributions of the vital residues to the binding of inhibitors are quite different from those to the binding of non-inhibitors. These results suggest that the MIEC-GBDT model is reliable and can be used as a powerful tool to identify potential interference compounds in luciferase-based HTS experiments.

The NASA Physics of the Cosmos Program

NASA Astrophysics Data System (ADS)

Bock, Jamie

2015-04-01

The NASA Physics of the Cosmos program is a portfolio of space-based investigations for studying fundamental processes in the universe. Areas of focus include: probing the physical process of inflation associated with the birth of the universe, studying the nature of the dark energy that dominates the mass-energy of the modern universe, advancing new ways to observe the universe through gravitational-wave astronomy, studying the universe in X-rays and gamma rays to probe energetic astrophysical processes and to study the formation and behavior of black holes in strong gravity, and determining the energetic origins and history of cosmic rays. The program is supported by an analysis group called the PhysPAG that serves as a forum for community input and analysis. Space offers unique advantages for these exciting investigations, and the program seeks to guide the development of future space missions through observations from current facilities, and by formulating new technologies and capabilities.

Constraint-based modeling of carbon fixation and the energetics of electron transfer in Geobacter metallireducens.

PubMed

Feist, Adam M; Nagarajan, Harish; Rotaru, Amelia-Elena; Tremblay, Pier-Luc; Zhang, Tian; Nevin, Kelly P; Lovley, Derek R; Zengler, Karsten

2014-04-01

Geobacter species are of great interest for environmental and biotechnology applications as they can carry out direct electron transfer to insoluble metals or other microorganisms and have the ability to assimilate inorganic carbon. Here, we report on the capability and key enabling metabolic machinery of Geobacter metallireducens GS-15 to carry out CO2 fixation and direct electron transfer to iron. An updated metabolic reconstruction was generated, growth screens on targeted conditions of interest were performed, and constraint-based analysis was utilized to characterize and evaluate critical pathways and reactions in G. metallireducens. The novel capability of G. metallireducens to grow autotrophically with formate and Fe(III) was predicted and subsequently validated in vivo. Additionally, the energetic cost of transferring electrons to an external electron acceptor was determined through analysis of growth experiments carried out using three different electron acceptors (Fe(III), nitrate, and fumarate) by systematically isolating and examining different parts of the electron transport chain. The updated reconstruction will serve as a knowledgebase for understanding and engineering Geobacter and similar species.

Analyzing the effect of homogeneous frustration in protein folding.

PubMed

Contessoto, Vinícius G; Lima, Debora T; Oliveira, Ronaldo J; Bruni, Aline T; Chahine, Jorge; Leite, Vitor B P

2013-10-01

The energy landscape theory has been an invaluable theoretical framework in the understanding of biological processes such as protein folding, oligomerization, and functional transitions. According to the theory, the energy landscape of protein folding is funneled toward the native state, a conformational state that is consistent with the principle of minimal frustration. It has been accepted that real proteins are selected through natural evolution, satisfying the minimum frustration criterion. However, there is evidence that a low degree of frustration accelerates folding. We examined the interplay between topological and energetic protein frustration. We employed a Cα structure-based model for simulations with a controlled nonspecific energetic frustration added to the potential energy function. Thermodynamics and kinetics of a group of 19 proteins are completely characterized as a function of increasing level of energetic frustration. We observed two well-separated groups of proteins: one group where a little frustration enhances folding rates to an optimal value and another where any energetic frustration slows down folding. Protein energetic frustration regimes and their mechanisms are explained by the role of non-native contact interactions in different folding scenarios. These findings strongly correlate with the protein free-energy folding barrier and the absolute contact order parameters. These computational results are corroborated by principal component analysis and partial least square techniques. One simple theoretical model is proposed as a useful tool for experimentalists to predict the limits of improvements in real proteins. Copyright © 2013 Wiley Periodicals, Inc.

Energetic evolution of cellular Transportomes.

PubMed

Darbani, Behrooz; Kell, Douglas B; Borodina, Irina

2018-05-30

Transporter proteins mediate the translocation of substances across the membranes of living cells. Many transport processes are energetically expensive and the cells use 20 to 60% of their energy to power the transportomes. We hypothesized that there may be an evolutionary selection pressure for lower energy transporters. We performed a genome-wide analysis of the compositional reshaping of the transportomes across the kingdoms of bacteria, archaea, and eukarya. We found that the share of ABC transporters is much higher in bacteria and archaea (ca. 27% of the transportome) than in primitive eukaryotes (13%), algae and plants (10%) and in fungi and animals (5-6%). This decrease is compensated by an increased occurrence of secondary transporters and ion channels. The share of ion channels is particularly high in animals (ca. 30% of the transportome) and algae and plants with (ca. 13%), when compared to bacteria and archaea with only 6-7%. Therefore, our results show a move to a preference for the low-energy-demanding transporters (ion channels and carriers) over the more energy-costly transporter classes (ATP-dependent families, and ABCs in particular) as part of the transition from prokaryotes to eukaryotes. The transportome analysis also indicated seven bacterial species, including Neorickettsia risticii and Neorickettsia sennetsu, as likely origins of the mitochondrion in eukaryotes, based on the phylogenetically restricted presence therein of clear homologues of modern mitochondrial solute carriers. The results indicate that the transportomes of eukaryotes evolved strongly towards a higher energetic efficiency, as ATP-dependent transporters diminished and secondary transporters and ion channels proliferated. These changes have likely been important in the development of tissues performing energetically costly cellular functions.

Dissection of a nuclear localization signal.

PubMed

Hodel, M R; Corbett, A H; Hodel, A E

2001-01-12

The regulated process of protein import into the nucleus of a eukaryotic cell is mediated by specific nuclear localization signals (NLSs) that are recognized by protein import receptors. This study seeks to decipher the energetic details of NLS recognition by the receptor importin alpha through quantitative analysis of variant NLSs. The relative importance of each residue in two monopartite NLS sequences was determined using an alanine scanning approach. These measurements yield an energetic definition of a monopartite NLS sequence where a required lysine residue is followed by two other basic residues in the sequence K(K/R)X(K/R). In addition, the energetic contributions of the second basic cluster in a bipartite NLS ( approximately 3 kcal/mol) as well as the energy of inhibition of the importin alpha importin beta-binding domain ( approximately 3 kcal/mol) were also measured. These data allow the generation of an energetic scale of nuclear localization sequences based on a peptide's affinity for the importin alpha-importin beta complex. On this scale, a functional NLS has a binding constant of approximately 10 nm, whereas a nonfunctional NLS has a 100-fold weaker affinity of 1 microm. Further correlation between the current in vitro data and in vivo function will provide the foundation for a comprehensive quantitative model of protein import.

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

PubMed

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 technique. Training sessions should feature a higher percentage of technical drills with the goal of enhancing the swim technique. Another goal should be the association of technique enhancement with aerobic and anaerobic sets, enabling the swimmer to improve the swimming efficiency.

Construct 3D porous hollow Co3O4 micro-sphere: A potential oxidizer of nano-energetic materials with superior reactivity

NASA Astrophysics Data System (ADS)

Wang, Jun; Zheng, Bo; Qiao, Zhiqiang; Chen, Jin; Zhang, Liyuan; Zhang, Long; Li, Zhaoqian; Zhang, Xingquan; Yang, Guangcheng

2018-06-01

High energy density and rapid reactivity are the future trend for nano-energetic materials. Energetic performance of nano-energetic materials depends on the interfacial diffusion and mass transfer during the reacted process. However, the development of desired structure to significantly enhance reactivity still remains challenging. Here we focused on the design and preparation of 3D porous hollow Co3O4 micro-spheres, in which gas-blowing agents (air) and maximize interfacial interactions were introduced to enhance mass transport and reduce the diffusion distance between the oxidizer and fuel (Aluminum). The 3D hierarchical Co3O4/Al based nano-energetic materials show a low-onset decomposition temperature (423 °C), and high heat output (3118 J g-1) resulting from porous and hollow nano-structure of Co3O4 micro-spheres. Furthermore, 3D hierarchical Co3O4/Al arrays were directly fabricated on the silicon substrate, which was fully compatible with silicon-based microelectromechanical systems to achieve functional nanoenergetics-on-a-chip. This approach provides a simple and efficient way to fabricate 3D ordered nano-energetic arrays with superior reactivity and the potential on the application in micro-energetic devices.

Investigating the Energetic Ordering of Stable and Metastable TiO 2 Polymorphs Using DFT+ U and Hybrid Functionals

DOE PAGES

Curnan, Matthew T.; Kitchin, John R.

2015-08-12

Prediction of transition metal oxide BO 2 (B = Ti, V, etc.) polymorph energetic properties is critical to tunable material design and identifying thermodynamically accessible structures. Determining procedures capable of synthesizing particular polymorphs minimally requires prior knowledge of their relative energetic favorability. Information concerning TiO 2 polymorph relative energetic favorability has been ascertained from experimental research. In this study, the consistency of first-principles predictions and experimental results involving the relative energetic ordering of stable (rutile), metastable (anatase and brookite), and unstable (columbite) TiO 2 polymorphs is assessed via density functional theory (DFT). Considering the issues involving electron–electron interaction and chargemore » delocalization in TiO 2 calculations, relative energetic ordering predictions are evaluated over trends varying Ti Hubbard U 3d or exact exchange fraction parameter values. Energetic trends formed from varying U 3d predict experimentally consistent energetic ordering over U 3d intervals when using GGA-based functionals, regardless of pseudopotential selection. Given pertinent linear response calculated Hubbard U values, these results enable TiO 2 polymorph energetic ordering prediction. Here, the hybrid functional calculations involving rutile–anatase relative energetics, though demonstrating experimentally consistent energetic ordering over exact exchange fraction ranges, are not accompanied by predicted fractions, for a first-principles methodology capable of calculating exact exchange fractions precisely predicting TiO 2 polymorph energetic ordering is not available.« less

Myocardial Energetics and Heart Failure: a Review of Recent Therapeutic Trials.

PubMed

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.

Energetics analysis of interstitial loops in single-phase concentrated solid-solution alloys

NASA Astrophysics Data System (ADS)

Wang, Xin-Xin; Niu, Liang-Liang; Wang, Shaoqing

2018-04-01

Systematic energetics analysis on the shape preference, relative stability and radiation-induced segregation of interstitial loops in nickel-containing single-phase concentrated solid-solution alloys have been conducted using atomistic simulations. It is shown that the perfect loops prefer rhombus shape for its low potential energy, while the Frank faulted loops favor ellipse for its low potential energy and the possible large configurational entropy. The decrease of stacking fault energy with increasing compositional complexity provides the energetic driving force for the formation of faulted loops, which, in conjunction with the kinetic factors, explains the experimental observation that the fraction of faulted loops rises with increasing compositional complexity. Notably, the kinetics is primarily responsible for the absence of faulted loops in nickel-cobalt with a very low stacking fault energy. We further demonstrate that the simultaneous nickel enrichment and iron/chromium depletion on interstitial loops can be fully accounted for by their energetics.

Kinetic Simulation and Energetic Neutral Atom Imaging of the Magnetosphere

NASA Technical Reports Server (NTRS)

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.

Analysis of the Variation of Energetic Electron Flux with Respect to Longitude and Distance Normal to the Magnetic Equatorial Plane for Galileo Energetic Particle Detector Data

NASA Technical Reports Server (NTRS)

Swimm, Randall; Garrett, Henry B.; Jun, Insoo; Evans, Robin W.

2004-01-01

In this study we examine ten-minute omni-directional averages of energetic electron data measured by the Galileo spacecraft Energetic Particle Detector (EPD). Count rates from electron channels B1, DC2, and DC3 are evaluated using a power law model to yield estimates of the differential electron fluxes from 1 MeV to 11 MeV at distances between 8 and 51 Jupiter radii. Whereas the orbit of the Galileo spacecraft remained close to the rotational equatorial plane of Jupiter, the approximately 11 degree tilt of the magnetic axis of Jupiter relative to its rotational axis allowed the EPD instrument to sample high energy electrons at limited distances normal to the magnetic equatorial plane. We present a Fourier analysis of the semi-diurnal variation of electron fluxes with longitude.

Phase space effects on fast ion distribution function modeling in tokamaks

NASA Astrophysics Data System (ADS)

Podestà, M.; Gorelenkova, M.; Fredrickson, E. D.; Gorelenkov, N. N.; White, R. B.

2016-05-01

Integrated simulations of tokamak discharges typically rely on classical physics to model energetic particle (EP) dynamics. However, there are numerous cases in which energetic particles can suffer additional transport that is not classical in nature. Examples include transport by applied 3D magnetic perturbations and, more notably, by plasma instabilities. Focusing on the effects of instabilities, ad-hoc models can empirically reproduce increased transport, but the choice of transport coefficients is usually somehow arbitrary. New approaches based on physics-based reduced models are being developed to address those issues in a simplified way, while retaining a more correct treatment of resonant wave-particle interactions. The kick model implemented in the tokamak transport code TRANSP is an example of such reduced models. It includes modifications of the EP distribution by instabilities in real and velocity space, retaining correlations between transport in energy and space typical of resonant EP transport. The relevance of EP phase space modifications by instabilities is first discussed in terms of predicted fast ion distribution. Results are compared with those from a simple, ad-hoc diffusive model. It is then shown that the phase-space resolved model can also provide additional insight into important issues such as internal consistency of the simulations and mode stability through the analysis of the power exchanged between energetic particles and the instabilities.

A multivariate relationship for the impact sensitivities of energetic N-nitrocompounds based on bond dissociation energy.

PubMed

Li, Jinshan

2010-02-15

The ZPE-corrected N-NO(2) bond dissociation energies (BDEs(ZPE)) of a series of model N-nitrocompounds and typical energetic N-nitrocompounds have been calculated using density functional theory methods. Computed results show that using the 6-31G** basis set the UB3LYP calculated BDE(ZPE) is similar to the B3PW91 but is less than the UB3P86 and that for both UB3P86 and UB3PW91 methods the 6-31G(**) calculated BDE(ZPE) is close to the 6-31++G(**). For the series of model N-nitrocompounds it is drawn from the NBO analysis that at the UB3LYP/6-31G(**) level the order of BDE(ZPE) is not only in line with that of bond order but also with that of the energy gap between N-NO(2) bond and antibond orbitals. For the typical energetic N-nitrocompounds the impact sensitivity is strongly related to the BDE(ZPE) indeed, and based on the BDEs(ZPE) calculated at different density functional theory levels this work has established a good multivariate correlation of impact sensitivity with molecular parameters, which provides a method to address the sensitivity problem.

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

Podesta, M.; Gorelenkova, M.; Fredrickson, E. D.

Here, integrated simulations of tokamak discharges typically rely on classical physics to model energetic particle (EP) dynamics. However, there are numerous cases in which energetic particles can suffer additional transport that is not classical in nature. Examples include transport by applied 3D magnetic perturbations and, more notably, by plasma instabilities. Focusing on the effects of instabilities,ad-hocmodels can empirically reproduce increased transport, but the choice of transport coefficients is usually somehow arbitrary. New approaches based on physics-based reduced models are being developed to address those issues in a simplified way, while retaining a more correct treatment of resonant wave-particle interactions. Themore » kick model implemented in the tokamaktransport code TRANSP is an example of such reduced models. It includes modifications of the EP distribution by instabilities in real and velocity space, retaining correlations between transport in energy and space typical of resonant EP transport. The relevance of EP phase space modifications by instabilities is first discussed in terms of predicted fast ion distribution. Results are compared with those from a simple, ad-hoc diffusive model. It is then shown that the phase-space resolved model can also provide additional insight into important issues such as internal consistency of the simulations and mode stability through the analysis of the power exchanged between energetic particles and the instabilities.« less

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

Podestà, M., E-mail: mpodesta@pppl.gov; Gorelenkova, M.; Fredrickson, E. D.

Integrated simulations of tokamak discharges typically rely on classical physics to model energetic particle (EP) dynamics. However, there are numerous cases in which energetic particles can suffer additional transport that is not classical in nature. Examples include transport by applied 3D magnetic perturbations and, more notably, by plasma instabilities. Focusing on the effects of instabilities, ad-hoc models can empirically reproduce increased transport, but the choice of transport coefficients is usually somehow arbitrary. New approaches based on physics-based reduced models are being developed to address those issues in a simplified way, while retaining a more correct treatment of resonant wave-particle interactions.more » The kick model implemented in the tokamak transport code TRANSP is an example of such reduced models. It includes modifications of the EP distribution by instabilities in real and velocity space, retaining correlations between transport in energy and space typical of resonant EP transport. The relevance of EP phase space modifications by instabilities is first discussed in terms of predicted fast ion distribution. Results are compared with those from a simple, ad-hoc diffusive model. It is then shown that the phase-space resolved model can also provide additional insight into important issues such as internal consistency of the simulations and mode stability through the analysis of the power exchanged between energetic particles and the instabilities.« less

Phase space effects on fast ion distribution function modeling in tokamaks

DOE Data Explorer

White, R. B. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Podesta, M. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Gorelenkova, M. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Fredrickson, E. D. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Gorelenkov, N. N. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States)

2016-06-01

Integrated simulations of tokamak discharges typically rely on classical physics to model energetic particle (EP) dynamics. However, there are numerous cases in which energetic particles can suffer additional transport that is not classical in nature. Examples include transport by applied 3D magnetic perturbations and, more notably, by plasma instabilities. Focusing on the effects of instabilities, ad-hoc models can empirically reproduce increased transport, but the choice of transport coefficients is usually somehow arbitrary. New approaches based on physics-based reduced models are being developed to address those issues in a simplified way, while retaining a more correct treatment of resonant wave-particle interactions. The kick model implemented in the tokamak transport code TRANSP is an example of such reduced models. It includes modifications of the EP distribution by instabilities in real and velocity space, retaining correlations between transport in energy and space typical of resonant EP transport. The relevance of EP phase space modifications by instabilities is first discussed in terms of predicted fast ion distribution. Results are compared with those from a simple, ad-hoc diffusive model. It is then shown that the phase-space resolved model can also provide additional insight into important issues such as internal consistency of the simulations and mode stability through the analysis of the power exchanged between energetic particles and the instabilities.

Analysis of Mass Profiles and Cooling Flows of Bright, Early-Type Galaxies AO2, AO3 and Surface Brightness Profiles and Energetics of Intracluster Gas in Cool Galaxy Clusters AO3

NASA Technical Reports Server (NTRS)

White, Raymond E., III

1998-01-01

This final report uses ROSAT observations to analyze two different studies. These studies are: Analysis of Mass Profiles and Cooling Flows of Bright, Early-Type Galaxies; and Surface Brightness Profiles and Energetics of Intracluster Gas in Cool Galaxy Clusters.

Energetic ion losses caused by magnetohydrodynamic activity resonant and non-resonant with energetic ions in Large Helical Device

NASA Astrophysics Data System (ADS)

Ogawa, Kunihiro; Isobe, Mitsutaka; Toi, Kazuo; Shimizu, Akihiro; Spong, Donald A.; Osakabe, Masaki; Yamamoto, Satoshi; the LHD Experiment Group

2014-09-01

Experiments to reveal energetic ion dynamics associated with magnetohydrodynamic activity are ongoing in the Large Helical Device (LHD). Interactions between beam-driven toroidal Alfvén eigenmodes (TAEs) and energetic ions have been investigated. Energetic ion losses induced by beam-driven burst TAEs have been observed using a scintillator-based lost fast-ion probe (SLIP) in neutral beam-heated high β plasmas. The loss flux of co-going beam ions increases as the TAE amplitude increases. In addition to this, the expulsion of beam ions associated with edge-localized modes (ELMs) has been also recognized in LHD. The SLIP has indicated that beam ions having co-going and barely co-going orbits are affected by ELMs. The relation between ELM amplitude and ELM-induced loss has a dispersed structure. To understand the energetic ion loss process, a numerical simulation based on an orbit-following model, DELTA5D, that incorporates magnetic fluctuations is performed. The calculation result shows that energetic ions confined in the interior region are lost due to TAE instability, with a diffusive process characterizing their loss. For the ELM, energetic ions existing near the confinement/loss boundary are lost through a convective process. We found that the ELM-induced loss flux measured by SLIP changes with the ELM phase. This relation between the ELM amplitude and measured ELM-induced loss results in a more dispersed loss structure.

Degradation of Energetic Compounds using Zero-Valent Iron (ZVI)

DTIC Science & Technology

2012-03-01

control number. 1. REPORT DATE MAR 2012 2. REPORT TYPE 3. DATES COVERED 00-00-2012 to 00-00-2012 4 . TITLE AND SUBTITLE Degradation of Energetic...the column effluents were collected and passed through a 0.22- µm cellulose membrane filter (Millipore, Bedford, MA) for HPLC analysis. Degradation ...FINAL REPORT Degradation of Energetic Compounds Using Zero-Valent Iron (ZVI) ESTCP Project WP-200524 MARCH 2012 Byung J. Kim U.S

Temperature analysis of laser ignited metalized material using spectroscopic technique

NASA Astrophysics Data System (ADS)

Bassi, Ishaan; Sharma, Pallavi; Daipuriya, Ritu; Singh, Manpreet

2018-05-01

The temperature measurement of the laser ignited aluminized Nano energetic mixture using spectroscopy has a great scope in in analysing the material characteristic and combustion analysis. The spectroscopic analysis helps to do in depth study of combustion of materials which is difficult to do using standard pyrometric methods. Laser ignition was used because it consumes less energy as compared to electric ignition but ignited material dissipate the same energy as dissipated by electric ignition and also with the same impact. Here, the presented research is primarily focused on the temperature analysis of energetic material which comprises of explosive material mixed with nano-material and is ignited with the help of laser. Spectroscopy technique is used here to estimate the temperature during the ignition process. The Nano energetic mixture used in the research does not comprise of any material that is sensitive to high impact.

ARE THERE TWO DISTINCT SOLAR ENERGETIC PARTICLE RELEASES IN THE 2012 MAY 17 GROUND LEVEL ENHANCEMENT EVENT?

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

Ding, Liu-Guan; Jiang, Yong; Li, Gang, E-mail: gang.li@uah.edu

We examine ion release times in the solar vicinity for the 2012 May 17 Ground Level Enhancement event using the velocity dispersion analysis method. In situ energetic proton data from Solar and Heliospheric Observatory (SOHO)/Energetic and Relativistic Nuclei and Electron and Geostationary Operational Environmental Satellite are used. We find two distinct releases of Solar Energetic Particles (SEPs) near the Sun, separated by ∼40 minutes. From soft X-ray observations, we find that the first release coincides with the solar flare eruption: the release starts from the flare onset and ends near the peak of the soft X-ray; type-III radio bursts alsomore » occur when the release starts. A type II radio burst may also start at the begining of the release. However, the associated Coronal Mass Ejection (CME) only has a height of 0.08R{sub s} from extrapolation of SOHO/LASCO data. At the start of the second release, the CME propagates to more than 8.4R{sub s} in height, and there are signatures of an enhanced type II radio burst. The time-integrated spectra for the two releases differ. The spectrum for the second release shows the common double-power-law feature of gradual SEP events. The spectrum for the first release does not resemble power laws because there is considerable modulation at lower energies. Based on our analysis, we suggest that SEPs of the first release were dominated by particles accelerated at the flare, and those of the second release were dominated by particles accelerated at the associated CME-driven shock. Our study may be important to understand certain extreme SEP events.« less

Energy efficiency and pulmonary artery flow after balloon pulmonary angioplasty for inoperable, chronic thromboembolic pulmonary hypertension: Analysis by phase-contrast MRI.

PubMed

Nagao, Michinobu; Yamasaki, Yuzo; Abe, Kohtaro; Hosokawa, Kazuya; Kawanami, Satoshi; Kamitani, Takeshi; Yamanouchi, Torahiko; Yabuuchi, Hidetake; Fukushima, Kenji; Honda, Hiroshi

2017-02-01

The aims of this study were to propose a new quantitative method for pulmonary artery (PA) flow energetics using phase-contrast magnetic resonance imaging (PC-MRI), and to investigate how balloon pulmonary angioplasty (BPA) impacts energetics in chronic thromboembolic pulmonary hypertension (CTEPH). PC-MRI at 3-Teslar and with a flow sensitive gradient echo was used to examine energetics prior to and following BPA for 24 CTEPH patients. Stroke volume (m; ml) and mean velocity (V; mm/s) for the main pulmonary artery (PA), right PA, and left PA were calculated from a time-flow curve derived from PC-MRI. Based on the Bernoulli principle, PA energy was identified as 1/2mV 2 (μj/kg), and energy loss was defined as the following equation "energy loss=main PA energy-(rt. PA energy+lt. PA energy)". Right PA energy was significantly greater post-BPA than pre-BPA (61±55 vs. 32±40μj/kg). There was no difference in main PA and left PA energies. Energy loss was significantly decreased post-BPA (18±97μj/kg) than pre-BPA (79±125μj/kg). An optimal cutoff of left PA energy of 45μj/kg pre-BPA can be used to predict patients with mPAP≥30mmHg after BPA, with an area under the curve of 0.91, 78% sensitivity, and 92% specificity. Analysis of PA energetics using phase-contrast MRI demonstrates that BPA improves energy loss in CTEPH. In addition, BPA responses can be predicted by PA energy status pre-treatment. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

[Statistical analysis of body and lung mass of animals subjected to a single experimental insufflation of soil dust and electro-energetic ashes].

PubMed

Matysiak, W; Królikowska-Prasał, I; Staszyc, J; Kifer, E; Romanowska-Sarlej, J

1989-01-01

The studies were performed on 44 white female Wistar rats which were intratracheally administered the suspension of the soil dust and the electro-energetic ashes. The electro-energetic ashes were collected from 6 different local heat and power generating plants while the soil dust from several random places of our country. The statistical analysis of the body and the lung mass of the animals subjected to the single dust and ash insufflation was performed. The applied variants proved the statistically significant differences between the body and the lung mass. The observed differences are connected with the kinds of dust and ash used in the experiment.

Analysis of Alfvén eigenmode destabilization by energetic particles in Large Helical Device using a Landau-closure model

DOE PAGES

Varela, Jacobo Rodriguez; Spong, D. A.; Garcia, L.

2017-03-06

Here, energetic particle populations in nuclear fusion experiments can destabilize the Alfvén Eigenmodes through inverse Landau damping and couplings with gap modes in the shear Alfvén continua. We use the reduced MHD equations to describe the linear evolution of the poloidal flux and the toroidal component of the vorticity in a full 3D system, coupled with equations of density and parallel velocity moments for the energetic particles. We add the Landau damping and resonant destabilization effects using a closure relation. We apply the model to study the Alfvén mode stability in the inward-shifted configurations of the Large Helical Device (LHD), performing a parametric analysis of the energetic particle β (more » $${{\\beta}_{f}}$$ ) in a range of realistic values, the ratios of the energetic particle thermal/Alfvén velocities ($${{V}_{\\text{th}}}/{{V}_{A0}}$$ ), the magnetic Lundquist numbers (S) and the toroidal modes (n). The n = 1 and n = 2 TAEs are destabilized, although the n = 3 and n = 4 TAEs are weakly perturbed. The most unstable configurations are associated with the density gradients of energetic particles in the plasma core: the TAEs are destabilized, even for small energetic particle populations, if their thermal velocity is lower than 0.4 times the Alfvén velocity. The frequency range of MHD bursts measured in the LHD are 50–70 kHz for the n = 1 and 60–80 kHz for the n = 2 TAE, which is consistent with the model predictions.« less

The terrestrial ring current - From in situ measurements to global images using energetic neutral atoms

NASA Technical Reports Server (NTRS)

Roelof, Edmond C.; Williams, Donald J.

1988-01-01

Electrical currents flowing in the equatorial magnetosphere, first inferred from ground-based magnetic disturbances, are carried by trapped energetic ions. Spacecraft measurements have determined the spectrum and composition of those currents, and the newly developed technique of energetic-neutral-atom imaging allows the global dynamics of that entire ion population to be viewed from a single spacecraft.

Novel Energetic Materials for Counter WMD Applications

DTIC Science & Technology

2011-09-01

insensitive dianionic dinitrourea salts: The CN4ol · anion paired with nitrogen-rich cations C. Energetic ionic liquids based on anionic rare earth nitrate ...and their derivatives as energetic materials by click chemistry 1-Pentafluorosulfanyl acetylene and its derivatives react with azide or diazomethane...extended to the syntheses and characterization often DNU dianionic salts by the metathesis oftetrazolium and guanidinium sulfates with in situ

A further study of spectral energetics in the winter atmosphere

NASA Technical Reports Server (NTRS)

Chen, T.-C.

1982-01-01

The contributions of standing (time-mean) and transient (time-departure) waves to the atmospheric spectral energetics are analyzed using the NMC (National Meteorological Center) data of winter 1976-1977. It is found that the standing long waves are responsible for the major horizontal sensible heat transport and also for the significant horizontal momentum transport. Furthermore, the major contents of eddy available energy and eddy kinetic energy of standing waves are in the long-wave regime. However, the spectral energetics analysis indicates that the standing long waves are energetically less efficient than the transient long and short waves. It is suggested that the lower efficiency of the standing long waves in the atmospheric energetics may be one of the physical factors causing the underforecast of the standing long waves in the numerical weather prediction models.

Relationships for the impact sensitivities of energetic C-nitro compounds based on bond dissociation energy.

PubMed

Li, Jinshan

2010-02-18

The ZPE-corrected C-NO(2) bond dissociation energies (BDEs(ZPE)) of a series of model C-nitro compounds and 26 energetic C-nitro compounds have been calculated using density functional theory methods. Computed results show that for C-nitro compounds the UB3LYP calculated BDE(ZPE) is less than the UB3P86 using the 6-31G** basis set, and the UB3P86 BDE(ZPE) changes slightly with the basis set varying from 6-31G** to 6-31++G**. For the series of model C-nitro compounds with different chemical skeletons, it is drawn from NBO analysis that the order of BDE(ZPE) is not only in line with that of the NAO bond order but also with that of the energy gap between C-NO(2) bonding and antibonding orbitals. It is found that for the energetic C-nitro compounds whose drop energies (Es(dr)) are below 24.5 J a good linear correlation exists between E(dr) and BDE(ZPE), implying that these compounds ignite through the C-NO(2) dissociation mechanism. After excluding the so-called trinitrotoluene mechanism compounds, a polynomial correlation of ln(E(dr)) with the BDE(ZPE) calculated at density functional theory levels has been established successfully for the 18 C-NO(2) dissociation energetic C-nitro compounds.

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

PubMed Central

Liu, Qiangqiang; Jin, Bo; Zhang, Qingchun; Shang, Yu; Guo, Zhicheng; Tan, Bisheng; Peng, Rufang

2016-01-01

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. PMID:28773805

Organized energetic composites based on micro and nanostructures and methods thereof

DOEpatents

Gash, Alexander E.; Han, Thomas Yong-Jin; Sirbuly, Donald J.

2012-09-04

An ordered energetic composite structure according to one embodiment includes an ordered array of metal fuel portions; and an oxidizer in gaps located between the metal fuel portions. An ordered energetic composite structure according to another embodiment includes at least one metal fuel portion having an ordered array of nanopores; and an oxidizer in the nanopores. A method for forming an ordered energetic composite structure according to one embodiment includes forming an ordered array of metal fuel portions; and depositing an oxidizer in gaps located between the metal fuel portions. A method for forming an ordered energetic composite structure according to another embodiment includes forming an ordered array of nanopores in at least one metal fuel portion; and depositing an oxidizer in the nanopores.

Energetic Interrelationship between Spontaneous Low-Frequency Fluctuations in Regional Cerebral Blood Volume, Arterial Blood Pressure, Heart Rate, and Respiratory Rhythm

NASA Astrophysics Data System (ADS)

Katura, Takusige; Yagyu, Akihiko; Obata, Akiko; Yamazaki, Kyoko; Maki, Atsushi; Abe, Masanori; Tanaka, Naoki

2007-07-01

Strong spontaneous fluctuations around 0.1 and 0.3 Hz have been observed in blood-related brain-function measurements such as functional magnetic resonance imaging and optical topography (or functional near-infrared spectroscopy). These fluctuations seem to reflect the interaction between the cerebral circulation system and the systemic circulation system. We took an energetic viewpoint in our analysis of the interrelationships between fluctuations in cerebral blood volume (CBV), mean arterial blood pressure (MAP), heart rate (HR), and respiratory rhythm based on multivariate autoregressive modeling. This approach involves evaluating the contribution of each fluctuation or rhythm to specific ones by performing multivariate spectral analysis. The results we obtained show MAP and HR can account slightly for the fluctuation around 0.1 Hz in CBV, while the fluctuation around 0.3 Hz is derived mainly from the respiratory rhythm. During our presentation, we will report on the effects of posture on the interrelationship between the fluctuations and the respiratory rhythm.

Fenton mediated ultrasonic disintegration of sludge biomass: Biodegradability studies, energetic assessment, and its economic viability.

PubMed

Kavitha, S; Rajesh Banu, J; IvinShaju, C D; Kaliappan, S; Yeom, Ick Tae

2016-12-01

Mechanical disintegration of sludge through ultrasonication demands high energy and cost. Therefore, in the present study, a comprehensive investigation was performed to analyze the potential of a novel method, fenton mediated sonic disintegration (FSD). In FSD process, extracellular polymeric substance (EPS) of sludge was first removed via fenton treatment. It was subsequently disintegrated via ultrasonication. Energetic assessment and economic analysis were then performed using net energy and cost gain (spent) as key factor to evaluate the practical viability of the FSD process. FSD was found to be superior over sonic disintegration based on its higher sludge solubilization (34.4% vs. 23.2%) and methane production potential (0.3gCOD/gCOD vs. 0.2gCOD/gCOD). Both energy analysis and cost assessment of the present study revealed that FSD could reduce the energy demand of ultrasonication considerably with a positive net profit of about 44.93USD/Ton of sludge. Copyright © 2016 Elsevier Ltd. All rights reserved.

A case study of magnetotail current sheet disruption and diversion

NASA Technical Reports Server (NTRS)

Lui, A. T. Y.; Lopez, R. E.; Krimigis, S. M.; Mcentire, R. W.; Zanetti, L. J.

1988-01-01

On June 1, 1985 the AMPTE/CCE spacecraft (at a geocentric distance of about 8.8 earth radii at the midnight neutral sheet region) observed a dispersionless energetic particle injection and an increase in magnetic field magnitude, which are features commonly attributed to disruption of the near-earth cross-tail current sheet during substorm expansion onsets. An analysis based on high time-resolution measurements from the magnetometer and the energetic particle detector indicates that the current sheet disruption region exhibited localized (less than 1 earth radius) and transient (less than 1 min) particle intensity enhancements, accompanied by complex magnetic field changes with occasional development of a southward magnetic field component. Similar features are seen in other current disruption/diversion events observed by the CCE. The present analysis suggests that the current disruption region is quite turbulent, similar to laboratory experiments on current sheet disruption, with signatures unlike those expected from an X-type neutral line configuration. No clear indication of periodicity in any magnetic field parameter is discernible for this current disruption event.

Marcus canonical integral for non-Gaussian processes and its computation: pathwise simulation and tau-leaping algorithm.

PubMed

Li, Tiejun; Min, Bin; Wang, Zhiming

2013-03-14

The stochastic integral ensuring the Newton-Leibnitz chain rule is essential in stochastic energetics. Marcus canonical integral has this property and can be understood as the Wong-Zakai type smoothing limit when the driving process is non-Gaussian. However, this important concept seems not well-known for physicists. In this paper, we discuss Marcus integral for non-Gaussian processes and its computation in the context of stochastic energetics. We give a comprehensive introduction to Marcus integral and compare three equivalent definitions in the literature. We introduce the exact pathwise simulation algorithm and give the error analysis. We show how to compute the thermodynamic quantities based on the pathwise simulation algorithm. We highlight the information hidden in the Marcus mapping, which plays the key role in determining thermodynamic quantities. We further propose the tau-leaping algorithm, which advance the process with deterministic time steps when tau-leaping condition is satisfied. The numerical experiments and its efficiency analysis show that it is very promising.

Widespread Transient Hoogsteen Base-Pairs in Canonical Duplex DNA with Variable Energetics

PubMed Central

Alvey, Heidi S.; Gottardo, Federico L.; Nikolova, Evgenia N.; Al-Hashimi, Hashim M.

2015-01-01

Hoogsteen base-pairing involves a 180 degree rotation of the purine base relative to Watson-Crick base-pairing within DNA duplexes, creating alternative DNA conformations that can play roles in recognition, damage induction, and replication. Here, using Nuclear Magnetic Resonance R1ρ relaxation dispersion, we show that transient Hoogsteen base-pairs occur across more diverse sequence and positional contexts than previously anticipated. We observe sequence-specific variations in Hoogsteen base-pair energetic stabilities that are comparable to variations in Watson-Crick base-pair stability, with Hoogsteen base-pairs being more abundant for energetically less favorable Watson-Crick base-pairs. Our results suggest that the variations in Hoogsteen stabilities and rates of formation are dominated by variations in Watson-Crick base pair stability, suggesting a late transition state for the Watson-Crick to Hoogsteen conformational switch. The occurrence of sequence and position-dependent Hoogsteen base-pairs provide a new potential mechanism for achieving sequence-dependent DNA transactions. PMID:25185517

Structure-Activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide.

PubMed

Salter-Blanc, Alexandra J; Bylaska, Eric J; Lyon, Molly A; Ness, Stuart C; Tratnyek, Paul G

2016-05-17

New energetic compounds are designed to minimize their potential environmental impacts, which includes their transformation and the fate and effects of their transformation products. The nitro groups of energetic compounds are readily reduced to amines, and the resulting aromatic amines are subject to oxidation and coupling reactions. Manganese dioxide (MnO2) is a common environmental oxidant and model system for kinetic studies of aromatic amine oxidation. In this study, a training set of new and previously reported kinetic data for the oxidation of model and energetic-derived aromatic amines was assembled and subjected to correlation analysis against descriptor variables that ranged from general purpose [Hammett σ constants (σ(-)), pKas of the amines, and energies of the highest occupied molecular orbital (EHOMO)] to specific for the likely rate-limiting step [one-electron oxidation potentials (Eox)]. The selection of calculated descriptors (pKa, EHOMO, and Eox) was based on validation with experimental data. All of the correlations gave satisfactory quantitative structure-activity relationships (QSARs), but they improved with the specificity of the descriptor. The scope of correlation analysis was extended beyond MnO2 to include literature data on aromatic amine oxidation by other environmentally relevant oxidants (ozone, chlorine dioxide, and phosphate and carbonate radicals) by correlating relative rate constants (normalized to 4-chloroaniline) to EHOMO (calculated with a modest level of theory).

Understanding the Relationships Between Architecture, Chemistry, and Energy Release of Energetic Nanocomposites

NASA Astrophysics Data System (ADS)

DeLisio, Jeffery Brandon

Energetic nanocomposites are a class of reactive material that incorporate nanosized materials or features in order to enhance reaction kinetics and energy densities. Typically, these systems employ metal nanoparticles as the fuel source and have demonstrated reactivities orders of magnitude larger than more traditionally used micron-sized metal fuels. One drawback of using nanosized metals is that the nascent oxide shell comprises a significant weight percent as the particle size decreases. This shell also complicates the understanding of oxidation mechanisms of nanosized metal fuels. In this dissertation, I apply a two-fold approach to understanding the relationships between architecture, chemistry, and energy release of energetic nanocomposites by 1) investigating alternative metal fuels to develop a deeper understanding of the reaction mechanisms of energetic nanocomposites and 2) creating unique microstructures to tailor macroscopic properties allowing for customizability of energetic performance. In order to accurately study these systems, new analytical techniques capable of high heating rate analysis were developed. The oxidation mechanisms of tantalum nanoparticles was first probed using high heating rate TEM and Temperature-Jump Time-of-Flight Mass Spectrometry (T-Jump TOFMS) and shell crystallization was found to plan an important role in the mechanism. An air-sensitive sample holder was developed and employed to analyze the decomposition and oxidation of molecular aluminum compounds, which theoretically can achieve similar energy release rates to monomolecular explosives in addition to much higher energy densities. In order to obtain simultaneous thermal and speciation data at high heating rates, a nanocalorimeter was integrated into the TOFMS system and measurements were performed on Al/CuO nanolaminates to probe the effect of bilayer thickness on energy release. An electrospray based approach to creating energetic nanocomposites with tunable architectures is also described. An in depth study on the electrospray synthesized nAl/PVDF thin film reaction mechanism was performed using T-Jump TOFMS. The nAl/PVDF system was also studied using a Molecular Beam Sampling Time-of-Flight Mass Spectrometer designed and built primarily to investigate the reaction mechanisms of energetic nanocomposites at 1 atm in both aerobic and anaerobic environments.

Timing Comparisons for GLEs and High-energy Proton Events using GPS Proton Measurements

NASA Astrophysics Data System (ADS)

Bernstein, V.; Winter, L. M.; Carver, M.; Morley, S.

2017-12-01

The newly released LANL GPS particle sensor data offers a unique snapshot of access of relativistic particles into the geomagnetic field. Currently, 23 of the 31 operational GPS satellites host energetic particle detectors which can detect the arrival of high-energy solar protons associated with Ground Level Enhancements (GLEs). We compare the timing profiles of solar energetic proton detections from GPS satellites as well as from ground-based Neutron Monitors and GOES spacecraft at geostationary orbit in order to understand how high-energy protons from the Sun enter the geomagnetic field and investigate potential differences in arrival time of energetic protons at GPS satellites as a function of location. Previous studies could only use one or two spacecraft at a similar altitude to track the arrival of energetic particles. With GPS data, we can now test whether the particles arrive isotropically, as assumed, or whether there exist differences in the timing and energetics viewed by each of the individual satellites. Extensions of this work could lead to improvements in space weather forecasting that predict more localized risk estimates for space-based technology.

Foreshock waves as observed in energetic ion flux

NASA Astrophysics Data System (ADS)

Petrukovich, A. A.; Chugunova, O. M.; Inamori, T.; Kudela, K.; Stetiarova, J.

2017-05-01

Oscillations of energetic ion fluxes with periods 10-100 s are often present in the Earth's foreshock. Detailed analysis of wave properties with Time History of Events and Macroscale Interactions during Substorms data and comparisons with other data sets confirm that these oscillations are the previously unnoticed part of well-known "30 s" waves but are observed mainly for higher-speed solar wind. Simultaneous magnetic oscillations have similar periods, large amplitudes, and nonharmonic unstable waveforms or shocklet-type appearance, suggesting their nonlinearity, also typical for high solar wind speed. Analysis of the general foreshock data set of Interball project shows that the average flux of the backstreaming energetic ions increases more than 1 order of magnitude, when solar wind speed increases from 400 to 500 km/s.

Design of Energetic Ionic Liquids (Preprint)

DTIC Science & Technology

2008-05-07

mesoscale-level simulations of bulk ionic liquids based upon multiscale coarse graining techniques. 15. SUBJECT TERMS 16. SECURITY...simulations utilizing polarizable force fields, and mesoscale-level simulations of bulk ionic liquids based upon multiscale coarse graining...Simulations of the Energetic Ionic Liquid 1-hydroxyethyl-4-amino-1, 2, 4- triazolium Nitrate (HEATN): Molecular dynamics (MD) simulations have been

Bioaccumulation of chemical warfare agents, energetic materials, and metals in deep-sea shrimp from discarded military munitions sites off Pearl Harbor

NASA Astrophysics Data System (ADS)

Koide, Shelby; Silva, Jeff A. K.; Dupra, Vilma; Edwards, Margo

2016-06-01

The bioaccumulation of munitions-related chemicals at former military deep-water disposal sites is poorly understood. This paper presents the results of human-food-item biota sampling to assess the potential for bioaccumulation of chemical warfare agents, energetic materials, arsenic, and additional munitions-related metals in deep-sea shrimp tissue samples collected during the Hawai'i Undersea Military Munitions Assessment (HUMMA) project to date. The HUMMA investigation area is located within a former munitions sea-disposal site located south of Pearl Harbor on the island of O'ahu, Hawai'i, designated site Hawaii-05 (HI-05) by the United States Department of Defense. Indigenous deep-sea shrimp (Heterocarpus ensifer) were caught adjacent to discarded military munitions (DMM) and at control sites where munitions were absent. Tissue analysis results showed that chemical warfare agents and their degradation products were not present within the edible portions of these samples at detectable concentrations, and energetic materials and their degradation products were detected in only a few samples at concentrations below the laboratory reporting limits. Likewise, arsenic, copper, and lead concentrations were below the United States Food and Drug Administration's permitted concentrations of metals in marine biota tissue (if defined), and their presence within these samples could not be attributed to the presence of DMM within the study area based on a comparative analysis of munitions-adjacent and control samples collected. Based on this current dataset, it can be concluded that DMM existing within the HUMMA study area is not contributing to the bioaccumulation of munitions-related chemicals for the biota species investigated to date.

Phase space effects on fast ion distribution function modeling in tokamaks

DOE PAGES

Podesta, M.; Gorelenkova, M.; Fredrickson, E. D.; ...

2016-04-14

Here, integrated simulations of tokamak discharges typically rely on classical physics to model energetic particle (EP) dynamics. However, there are numerous cases in which energetic particles can suffer additional transport that is not classical in nature. Examples include transport by applied 3D magnetic perturbations and, more notably, by plasma instabilities. Focusing on the effects of instabilities,ad-hocmodels can empirically reproduce increased transport, but the choice of transport coefficients is usually somehow arbitrary. New approaches based on physics-based reduced models are being developed to address those issues in a simplified way, while retaining a more correct treatment of resonant wave-particle interactions. Themore » kick model implemented in the tokamaktransport code TRANSP is an example of such reduced models. It includes modifications of the EP distribution by instabilities in real and velocity space, retaining correlations between transport in energy and space typical of resonant EP transport. The relevance of EP phase space modifications by instabilities is first discussed in terms of predicted fast ion distribution. Results are compared with those from a simple, ad-hoc diffusive model. It is then shown that the phase-space resolved model can also provide additional insight into important issues such as internal consistency of the simulations and mode stability through the analysis of the power exchanged between energetic particles and the instabilities.« less

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

PubMed

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.

Analysis of Alfvén eigenmode destabilization by energetic particles in Large Helical Device using a Landau-closure model

NASA Astrophysics Data System (ADS)

Varela, J.; Spong, D. A.; Garcia, L.

2017-04-01

Energetic particle populations in nuclear fusion experiments can destabilize the Alfvén Eigenmodes through inverse Landau damping and couplings with gap modes in the shear Alfvén continua. We use the reduced MHD equations to describe the linear evolution of the poloidal flux and the toroidal component of the vorticity in a full 3D system, coupled with equations of density and parallel velocity moments for the energetic particles. We add the Landau damping and resonant destabilization effects using a closure relation. We apply the model to study the Alfvén mode stability in the inward-shifted configurations of the Large Helical Device (LHD), performing a parametric analysis of the energetic particle β ({βf} ) in a range of realistic values, the ratios of the energetic particle thermal/Alfvén velocities ({{V}\\text{th}}/{{V}A0} ), the magnetic Lundquist numbers (S) and the toroidal modes (n). The n  =  1 and n  =  2 TAEs are destabilized, although the n  =  3 and n  =  4 TAEs are weakly perturbed. The most unstable configurations are associated with the density gradients of energetic particles in the plasma core: the TAEs are destabilized, even for small energetic particle populations, if their thermal velocity is lower than 0.4 times the Alfvén velocity. The frequency range of MHD bursts measured in the LHD are 50-70 kHz for the n  =  1 and 60-80 kHz for the n  =  2 TAE, which is consistent with the model predictions. ).

Mode structure symmetry breaking of energetic particle driven beta-induced Alfvén eigenmode

NASA Astrophysics Data System (ADS)

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.

Conformational analysis of a covalently cross-linked Watson-Crick base pair model.

PubMed

Jensen, Erik A; Allen, Benjamin D; Kishi, Yoshito; O'Leary, Daniel J

2008-11-15

Low-temperature NMR experiments and molecular modeling have been used to characterize the conformational behavior of a covalently cross-linked DNA base pair model. The data suggest that Watson-Crick or reverse Watson-Crick hydrogen bonding geometries have similar energies and can interconvert at low temperatures. This low-temperature process involves rotation about the crosslink CH(2)C(5') (psi) carbon-carbon bond, which is energetically preferred over the alternate CH(2)N(3) (phi) carbon-nitrogen bond rotation.

Biologically tunable reactivity of energetic nanomaterials using protein cages.

PubMed

Slocik, Joseph M; Crouse, Christopher A; Spowart, Jonathan E; Naik, Rajesh R

2013-06-12

The performance of aluminum nanomaterial based energetic formulations is dependent on the mass transport, diffusion distance, and stability of reactive components. Here we use a biologically inspired approach to direct the assembly of oxidizer loaded protein cages onto the surface of aluminum nanoparticles to improve reaction kinetics by reducing the diffusion distance between the reactants. Ferritin protein cages were loaded with ammonium perchlorate (AP) or iron oxide and assembled with nAl to create an oxidation-reduction based energetic reaction and the first demonstration of a nanoscale biobased thermite material. Both materials showed enhanced exothermic behavior in comparison to nanothermite mixtures of bulk free AP or synthesized iron oxide nanopowders prepared without the use of ferritin. In addition, by utilizing a layer-by-layer (LbL) process to build multiple layers of protein cages containing iron oxide and iron oxide/AP on nAl, stoichiometric conditions and energetic performance can be optimized.

Methylene blue binding to DNA with alternating AT base sequence: minor groove binding is favored over intercalation.

PubMed

Rohs, Remo; Sklenar, Heinz

2004-04-01

The results presented in this paper on methylene blue (MB) binding to DNA with AT alternating base sequence complement the data obtained in two former modeling studies of MB binding to GC alternating DNA. In the light of the large amount of experimental data for both systems, this theoretical study is focused on a detailed energetic analysis and comparison in order to understand their different behavior. Since experimental high-resolution structures of the complexes are not available, the analysis is based on energy minimized structural models of the complexes in different binding modes. For both sequences, four different intercalation structures and two models for MB binding in the minor and major groove have been proposed. Solvent electrostatic effects were included in the energetic analysis by using electrostatic continuum theory, and the dependence of MB binding on salt concentration was investigated by solving the non-linear Poisson-Boltzmann equation. We find that the relative stability of the different complexes is similar for the two sequences, in agreement with the interpretation of spectroscopic data. Subtle differences, however, are seen in energy decompositions and can be attributed to the change from symmetric 5'-YpR-3' intercalation to minor groove binding with increasing salt concentration, which is experimentally observed for the AT sequence at lower salt concentration than for the GC sequence. According to our results, this difference is due to the significantly lower non-electrostatic energy for the minor groove complex with AT alternating DNA, whereas the slightly lower binding energy to this sequence is caused by a higher deformation energy of DNA. The energetic data are in agreement with the conclusions derived from different spectroscopic studies and can also be structurally interpreted on the basis of the modeled complexes. The simple static modeling technique and the neglect of entropy terms and of non-electrostatic solute-solvent interactions, which are assumed to be nearly constant for the compared complexes of MB with DNA, seem to be justified by the results.

Energetic particles flux experiment for ISEE mother/daughter spacecraft

NASA Technical Reports Server (NTRS)

Anderson, K. A.

1981-01-01

The history of the energetic particle experiments on the International Sun Earth Explorer 1 and 2 spacecraft is outlined, and descriptions of the instruments are given. The inflight performance and data analysis are summarized. The research is completed and ongoing are described and a bibliography is included.

Sub-500 fs electronically nonadiabatic chemical dynamics of energetic molecules from the S1 excited state: Ab initio multiple spawning study

NASA Astrophysics Data System (ADS)

Ghosh, Jayanta; Gajapathy, Harshad; Konar, Arindam; Narasimhaiah, Gowrav M.; Bhattacharya, Atanu

2017-11-01

Energetic materials store a large amount of chemical energy. Different ignition processes, including laser ignition and shock or compression wave, initiate the energy release process by first promoting energetic molecules to the electronically excited states. This is why a full understanding of initial steps of the chemical dynamics of energetic molecules from the excited electronic states is highly desirable. In general, conical intersection (CI), which is the crossing point of multidimensional electronic potential energy surfaces, is well established as a controlling factor in the initial steps of chemical dynamics of energetic molecules following their electronic excitations. In this article, we have presented different aspects of the ultrafast unimolecular relaxation dynamics of energetic molecules through CIs. For this task, we have employed ab initio multiple spawning (AIMS) simulation using the complete active space self-consistent field (CASSCF) electronic wavefunction and frozen Gaussian-based nuclear wavefunction. The AIMS simulation results collectively reveal that the ultrafast relaxation step of the best energetic molecules (which are known to exhibit very good detonation properties) is completed in less than 500 fs. Many, however, exhibit sub-50 fs dynamics. For example, nitro-containing molecules (including C-NO2, N-NO2, and O-NO2 active moieties) relax back to the ground state in approximately 40 fs through similar (S1/S0)CI conical intersections. The N3-based energetic molecule undergoes the N2 elimination process in 40 fs through the (S1/S0)CI conical intersection. Nitramine-Fe complexes exhibit sub-50 fs Fe-O and N-O bond dissociation through the respective (S1/S0)CI conical intersection. On the other hand, tetrazine-N-oxides, which are known to exhibit better detonation properties than tetrazines, undergo internal conversion in a 400-fs time scale, while the relaxation time of tetrazine is very long (about 100 ns). Many other characteristics of sub-500 fs nonadiabatic decay of energetic molecules are discussed. In the end, many unresolved issues associated with the ultrafast nonadiabatic chemical dynamics of energetic molecules are presented.

Autonomous microexplosives subsurface tracing system final report.

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

Engler, Bruce Phillip; Nogan, John; Melof, Brian Matthew

The objective of the autonomous micro-explosive subsurface tracing system is to image the location and geometry of hydraulically induced fractures in subsurface petroleum reservoirs. This system is based on the insertion of a swarm of autonomous micro-explosive packages during the fracturing process, with subsequent triggering of the energetic material to create an array of micro-seismic sources that can be detected and analyzed using existing seismic receiver arrays and analysis software. The project included investigations of energetic mixtures, triggering systems, package size and shape, and seismic output. Given the current absence of any technology capable of such high resolution mapping ofmore » subsurface structures, this technology has the potential for major impact on petroleum industry, which spends approximately $1 billion dollar per year on hydraulic fracturing operations in the United States alone.« less

Measurement of energetic radiation caused by thunderstorm activities by a sounding balloon and ground observation

NASA Astrophysics Data System (ADS)

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.

Time-series analysis of energetic electron fluxes (1. 2 - 16 MeV) at geosynchronous altitude. Master's thesis

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

Halpin, M.P.

This project used a Box and Jenkins time-series analysis of energetic electron fluxes measured at geosynchronous orbit in an effort to derive prediction models for the flux in each of five energy channels. In addition, the technique of transfer function modeling described by Box and Jenkins was used in an attempt to derive input-output relationships between the flux channels (viewed as the output) and the solar-wind speed or interplanetary magnetic field (IMF) north-south component, Bz, (viewed as the input). The transfer function modeling was done in order to investigate the theoretical dynamic relationship which is believed to exist between themore » solar wind, the IMF Bz, and the energetic electron flux in the magnetosphere. The models derived from the transfer-function techniques employed were also intended to be used in the prediction of flux values. The results from this study indicate that the energetic electron flux changes in the various channels are dependent on more than simply the solar-wind speed or the IMF Bz.« less

Elementary analysis and energetic potential of the municipal sewage sludges from the Gdańsk and Kościerzyna WWTPs

NASA Astrophysics Data System (ADS)

Ostojski, Arkadiusz

2018-01-01

This paper aims to present municipal sewage sludge (MSS) elementary analysis and energetic potential based on measurement of heat of combustion (higher heating value HHV) and calculation of calorific values (lower heating value LHV). The analysis takes into the consideration water content in sewage sludge, at different utilization stages, in wastewater treatment plants in Gdańsk Wschód and Kościerzyna - Pomeranian Voivodeship. The study yielded the following results (in % dry matter): ash 19÷31 %, C - 31÷36 %, H - 5÷6 %, N - 4÷6 %, O - 28÷32 %, S - 1 %. Calorific value of stabilized sludges in Gdańsk was on average 13.8÷15 MJ/kg. In case of sludges not undergoing digestion from Kościerzyna WWTP, the calorific value was at the level of 17.5 MJ/kg. Thus, sewage sludges are good energy carriers. High water content though is the problem, as it lowers the useful effect of heat. There is no alternative for thermal sewage sludge neutralization, which is in conformity with valid Polish National Waste Management Plan (KPGO 2022).

In-situ nano-crystal-to-crystal transformation synthesis of energetic materials based on three 5,5′-azotetrazolate Cr(III) salts

PubMed Central

Miao, Yu; Qiu, Yanxuan; Cai, Jiawei; Wang, Zizhou; Yu, Xinwei; Dong, Wen

2016-01-01

The in-situ nano-crystal-to-crystal transformation (SCCT) synthesis provides a powerful approach for tailoring controllable feature shapes and sizes of nano crystals. In this work, three nitrogen-rich energetic nano-crystals based on 5,5′-azotetrazolate(AZT2−) Cr(III) salts were synthesized by means of SCCT methodology. SEM and TEM analyses show that the energetic nano-crystals feature a composition- and structure-dependent together with size-dependent thermal stability. Moreover, nano-scale decomposition products can be obtained above 500 °C, providing a new method for preparing metallic oxide nano materials. PMID:27869221

“Spatial Energetics”: Integrating Data From GPS, Accelerometry, and GIS to Address Obesity and Inactivity

PubMed Central

James, Peter; Jankowska, Marta; Marx, Christine; Hart, Jaime E.; Berrigan, David; Kerr, Jacqueline; Hurvitz, Philip M.; Hipp, J. Aaron; Laden, Francine

2016-01-01

To address the current obesity and inactivity epidemics, public health researchers have attempted to identify spatial factors that influence physical inactivity and obesity. Technologic and methodologic developments have led to a revolutionary ability to examine dynamic, high-resolution measures of temporally matched location and behavior data through GPS, accelerometry, and GIS. These advances allow the investigation of spatial energetics, high–spatiotemporal resolution data on location and time-matched energetics, to examine how environmental characteristics, space, and time are linked to activity-related health behaviors with far more robust and detailed data than in previous work. Although the transdisciplinary field of spatial energetics demonstrates promise to provide novel insights on how individuals and populations interact with their environment, there remain significant conceptual, technical, analytical, and ethical challenges stemming from the complex data streams that spatial energetics research generates. First, it is essential to better understand what spatial energetics data represent, the relevant spatial context of analysis for these data, and if spatial energetics can establish causality for development of spatially relevant interventions. Second, there are significant technical problems for analysis of voluminous and complex data that may require development of spatially aware scalable computational infrastructures. Third, the field must come to agreement on appropriate statistical methodologies to account for multiple observations per person. Finally, these challenges must be considered within the context of maintaining participant privacy and security. This article describes gaps in current practice and understanding, and suggests solutions to move this promising area of research forward. PMID:27528538

Structure-Activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide

DOE PAGES

Salter-Blanc, Alexandra J.; Bylaska, Eric J.; Lyon, Molly A.; ...

2016-04-13

New energetic compounds are designed to minimize their potential environmental impacts, which includes their transformation and the fate and effects of their transformation products. The nitro groups of energetic compounds are readily reduced to amines, and the resulting aromatic amines are subject to oxidation and coupling reactions. Manganese dioxide (MnO 2) is a common environmental oxidant and model system for kinetic studies of aromatic amine oxidation. Here in this study, a training set of new and previously reported kinetic data for the oxidation of model and energetic-derived aromatic amines was assembled and subjected to correlation analysis against descriptor variables that ranged from general purpose [Hammettmore » $$\\sigma$$ constants ($$\\sigma^-$$), pK as of the amines, and energies of the highest occupied molecular orbital (E HOMO)] to specific for the likely rate-limiting step [one-electron oxidation potentials (E ox)]. The selection of calculated descriptors (pK a), E HOMO, and E ox) was based on validation with experimental data. All of the correlations gave satisfactory quantitative structure-activity relationships (QSARs), but they improved with the specificity of the descriptor. The scope of correlation analysis was extended beyond MnO 2 to include literature data on aromatic amine oxidation by other environmentally relevant oxidants (ozone, chlorine dioxide, and phosphate and carbonate radicals) by correlating relative rate constants (normalized to 4-chloroaniline) to E HOMO (calculated with a modest level of theory).« less

Structure-Activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide

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

Salter-Blanc, Alexandra J.; Bylaska, Eric J.; Lyon, Molly A.

New energetic compounds are designed to minimize their potential environmental impacts, which includes their transformation and the fate and effects of their transformation products. The nitro groups of energetic compounds are readily reduced to amines, and the resulting aromatic amines are subject to oxidation and coupling reactions. Manganese dioxide (MnO 2) is a common environmental oxidant and model system for kinetic studies of aromatic amine oxidation. Here in this study, a training set of new and previously reported kinetic data for the oxidation of model and energetic-derived aromatic amines was assembled and subjected to correlation analysis against descriptor variables that ranged from general purpose [Hammettmore » $$\\sigma$$ constants ($$\\sigma^-$$), pK as of the amines, and energies of the highest occupied molecular orbital (E HOMO)] to specific for the likely rate-limiting step [one-electron oxidation potentials (E ox)]. The selection of calculated descriptors (pK a), E HOMO, and E ox) was based on validation with experimental data. All of the correlations gave satisfactory quantitative structure-activity relationships (QSARs), but they improved with the specificity of the descriptor. The scope of correlation analysis was extended beyond MnO 2 to include literature data on aromatic amine oxidation by other environmentally relevant oxidants (ozone, chlorine dioxide, and phosphate and carbonate radicals) by correlating relative rate constants (normalized to 4-chloroaniline) to E HOMO (calculated with a modest level of theory).« less

Synthesis, Characterization, and Multimillion-Atom Simulation of Halogen-Based Energetic Materials for Agent Defeat

DTIC Science & Technology

2013-04-01

DTRA-TR-13-23 Synthesis, Characterization, and Multimillion -Atom Simulation of Halogen-Based Energetic Materials for Agent Defeat Approved for...reagents for the destruction of biologically active materials and a simulation of their reactions on a multimillion atom scale with quantum...explosives for destruction of chemical & biological agents. Multimillion -atom molecular dynamics simulations with quantum mechanical accuracy were

Ionization of the Earth's Upper Atmosphere in Large Energetic Particle Events

NASA Astrophysics Data System (ADS)

Wolff, E.; Burrows, J.; Kallenrode, M.; von Koenig, M.; Kuenzi, K. F.; Quack, M.

2001-12-01

Energetic charged particles ionize the upper terrestrial atmosphere. Sofar, chemical consequences of precipitating particles have been discussed for solar protons with energies up to a few hundred MeV. We present a refined model for the interaction of energetic particles with the atmosphere based on a Monte-Carlo simulation. The model includes higher energies and other particle species, such as energetic solar electrons. Results are presented for well-known solar events, such as July 14, 2000, and are extrapolated to extremely large events, such as Carrington's white light flare in 1859, which from ice cores has been identified ass the largest impulsive NO3 event in the interval 1561 -- 1994 (McCracken et al., 2001).

Relation between precipitation of energetic electrons, field-aligned currents, and the westward electrojet

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

Dronov, A.V.; Tsirs, V.E.

1988-11-01

We have investigated the relation between the precipitation of energetic electrons and protons (>30 keV), field aligned currents, and the position of the westward electrojet during the active phase of substorms. Our work is based on measurements by Kosmos-426 in November 11-12 and 22-25, 1971, and by Kosmos-900 and Interkosmos-17 in December 1-2, 1977. Maximum fluxes of precipitating energetic electrons arrive in the region of outflowing current. Maximum fluxes of protons are precipitated preferentially in regions of inflowing current. During the active phase of substorms, the maximum fluxes of energetic electrons are recorded at the leading edge of the westwardmore » electrojet.« less

Energetically optimal travel across terrain: visualizations and a new metric of geographic distance with anthropological applications

NASA Astrophysics Data System (ADS)

Wood, Brian M.; Wood, Zoë J.

2006-01-01

We present a visualization and computation tool for modeling the caloric cost of pedestrian travel across three dimensional terrains. This tool is being used in ongoing archaeological research that analyzes how costs of locomotion affect the spatial distribution of trails and artifacts across archaeological landscapes. Throughout human history, traveling by foot has been the most common form of transportation, and therefore analyses of pedestrian travel costs are important for understanding prehistoric patterns of resource acquisition, migration, trade, and political interaction. Traditionally, archaeologists have measured geographic proximity based on "as the crow flies" distance. We propose new methods for terrain visualization and analysis based on measuring paths of least caloric expense, calculated using well established metabolic equations. Our approach provides a human centered metric of geographic closeness, and overcomes significant limitations of available Geographic Information System (GIS) software. We demonstrate such path computations and visualizations applied to archaeological research questions. Our system includes tools to visualize: energetic cost surfaces, comparisons of the elevation profiles of shortest paths versus least cost paths, and the display of paths of least caloric effort on Digital Elevation Models (DEMs). These analysis tools can be applied to calculate and visualize 1) likely locations of prehistoric trails and 2) expected ratios of raw material types to be recovered at archaeological sites.

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

Myhra, S., E-mail: sverre.myhra@materials.ox.ac.uk; Chakalova, R.; Falzone, N.

A method for detection and characterization of single MeV α-particle and recoil tracks in PMMA photoresist by atomic force microscopy (AFM) analysis has been demonstrated. The energy deposition along the track is shown to lead to a latent pattern in the resist due to contrast reversal. It has been shown that the pattern, consisting of conical spikes, can be developed by conventional processing as a result of the dissolution rate of poly(methyl methacrylate) (PMMA) being greater than that for the modified material in the cylindrical volume of the track core. The spikes can be imaged and counted by routine AFMmore » analysis. Investigations by angular-resolved near-grazing incidence reveal additional tracks that correspond to recoil tracks. The observations have been correlated with modelling, and shown to be in qualitative agreement with prevailing descriptions of collision cascades. The results may be relevant to technologies that are based on detection and characterization of single energetic ions. In particular, the direct visualization of the collision cascade may allow more accurate estimates of the actual interaction volume, which in turn will permit more precise assessment of dose distribution of α-emitting radionuclides used for targeted radiotherapy. The results could also be relevant to other diagnostic or process technologies based on interaction of energetic ions with matter.« less

Shock Sensitivity of energetic materials

NASA Technical Reports Server (NTRS)

Kim, K.

1980-01-01

Viscoplastic deformation is examined as the principal source of hot energy. Some shock sensitivity data on a proposed model is explained. A hollow sphere model is used to approximate complex porous matrix of energetic materials. Two pieces of shock sensitivity data are qualitatively compared with results of the proposed model. The first is the p2 tau law. The second is the desensitization of energetic materials by a ramp wave applied stress. An approach to improve the model based on experimental observations is outlined.

Impacts of Fire Ecology Range Management (FERM) on the Fate and Transport of Energetic Materials on Testing and Training Ranges

DTIC Science & Technology

2006-04-01

be significantly reduced or eliminated. Phytoremediation . Plants can have important effects on the fate and distribution of energetic compounds...place, and they can act as a surface for adherence of energetic compounds. Phytoremediation is frequently applied as a plant based remedial...intermediate log Kow (0.5 to 4) tend to be good targets 2 for phytoremediation because they are taken up by the roots and considered xylem mobile and

Proteomics-based network analysis characterizes biological processes and pathways activated by preconditioned mesenchymal stem cells in cardiac repair mechanisms.

PubMed

Di Silvestre, Dario; Brambilla, Francesca; Scardoni, Giovanni; Brunetti, Pietro; Motta, Sara; Matteucci, Marco; Laudanna, Carlo; Recchia, Fabio A; Lionetti, Vincenzo; Mauri, Pierluigi

2017-05-01

We have demonstrated that intramyocardial delivery of human mesenchymal stem cells preconditioned with a hyaluronan mixed ester of butyric and retinoic acid (MSCp + ) is more effective in preventing the decay of regional myocardial contractility in a swine model of myocardial infarction (MI). However, the understanding of the role of MSCp + in proteomic remodeling of cardiac infarcted tissue is not complete. We therefore sought to perform a comprehensive analysis of the proteome of infarct remote (RZ) and border zone (BZ) of pigs treated with MSCp + or unconditioned stem cells. Heart tissues were analyzed by MudPIT and differentially expressed proteins were selected by a label-free approach based on spectral counting. Protein profiles were evaluated by using PPI networks and their topological analysis. The proteomic remodeling was largely prevented in MSCp + group. Extracellular proteins involved in fibrosis were down-regulated, while energetic pathways were globally up-regulated. Cardioprotectant pathways involved in the production of keto acid metabolites were also activated. Additionally, we found that new hub proteins support the cardioprotective phenotype characterizing the left ventricular BZ treated with MSCp + . In fact, the up-regulation of angiogenic proteins NCL and RAC1 can be explained by the increase of capillary density induced by MSCp + . Our results show that angiogenic pathways appear to be uniquely positioned to integrate signaling with energetic pathways involving cardiac repair. Our findings prompt the use of proteomics-based network analysis to optimize new approaches preventing the post-ischemic proteomic remodeling that may underlie the limited self-repair ability of adult heart. Copyright © 2017 Elsevier B.V. All rights reserved.

Lumley decomposition of turbulent boundary layer at high Reynolds numbers

NASA Astrophysics Data System (ADS)

Tutkun, Murat; George, William K.

2017-02-01

The decomposition proposed by Lumley in 1966 is applied to a high Reynolds number turbulent boundary layer. The experimental database was created by a hot-wire rake of 143 probes in the Laboratoire de Mécanique de Lille wind tunnel. The Reynolds numbers based on momentum thickness (Reθ) are 9800 and 19 100. Three-dimensional decomposition is performed, namely, proper orthogonal decomposition (POD) in the inhomogeneous and bounded wall-normal direction, Fourier decomposition in the homogeneous spanwise direction, and Fourier decomposition in time. The first POD modes in both cases carry nearly 50% of turbulence kinetic energy when the energy is integrated over Fourier dimensions. The eigenspectra always peak near zero frequency and most of the large scale, energy carrying features are found at the low end of the spectra. The spanwise Fourier mode which has the largest amount of energy is the first spanwise mode and its symmetrical pair. Pre-multiplied eigenspectra have only one distinct peak and it matches the secondary peak observed in the log-layer of pre-multiplied velocity spectra. Energy carrying modes obtained from the POD scale with outer scaling parameters. Full or partial reconstruction of turbulent velocity signal based only on energetic modes or non-energetic modes revealed the behaviour of urms in distinct regions across the boundary layer. When urms is based on energetic reconstruction, there exists (a) an exponential decay from near wall to log-layer, (b) a constant layer through the log-layer, and (c) another exponential decay in the outer region. The non-energetic reconstruction reveals that urms has (a) an exponential decay from the near-wall to the end of log-layer and (b) a constant layer in the outer region. Scaling of urms using the outer parameters is best when both energetic and non-energetic profiles are combined.

Mammalian energetics. Instantaneous energetics of puma kills reveal advantage of felid sneak attacks.

PubMed

Williams, Terrie M; Wolfe, Lisa; Davis, Tracy; Kendall, Traci; Richter, Beau; Wang, Yiwei; Bryce, Caleb; Elkaim, Gabriel Hugh; Wilmers, Christopher C

2014-10-03

Pumas (Puma concolor) live in diverse, often rugged, complex habitats. The energy they expend for hunting must account for this complexity but is difficult to measure for this and other large, cryptic carnivores. We developed and deployed a physiological SMART (species movement, acceleration, and radio tracking) collar that used accelerometry to continuously monitor energetics, movements, and behavior of free-ranging pumas. This felid species displayed marked individuality in predatory activities, ranging from low-cost sit-and-wait behaviors to constant movements with energetic costs averaging 2.3 times those predicted for running mammals. Pumas reduce these costs by remaining cryptic and precisely matching maximum pouncing force (overall dynamic body acceleration = 5.3 to 16.1g) to prey size. Such instantaneous energetics help to explain why most felids stalk and pounce, and their analysis represents a powerful approach for accurately forecasting resource demands required for survival by large, mobile predators. Copyright © 2014, American Association for the Advancement of Science.

Origins of Energetic Ions in the Earth's Magnetosheath

NASA Technical Reports Server (NTRS)

Fuselter, S. A.; Shelley, E. G.; Klumpar, D. M.

1992-01-01

The analysis and interpretation of the combined scientific data from the Hot Plasma Composition Experiment (HPCE) and the Charge Energy Mass (CHEM) spectrometer on the Active Mesospheric Particle Tracer Experiment (AMPTE) Charge Composition Explorer (CCE) spacecraft are discussed. These combined data sets have and will be used to survey the energetic ion environment in the Earth's magnetosheath to determine the origins and relative strengths of the energetic ion populations found there. A computer code was developed to analyze and interpret the data sets. The focus of the first year was on the determination of the contribution of leaked magnetospheric protons to the total energetic proton population. Emphasis was placed on intervals when the AMPTE spacecraft was in the plasma depletion layer because it was argued that in this region, only the leaked population contributes to the energetic ion population. Manipulation of the CHEM data and comparison of the CHEM and HPCE data over their common energy range near the magnetopause also contributed directly to a second study of that region.

Hydrodynamics-based functional forms of activity metabolism: a case for the power-law polynomial function in animal swimming energetics.

PubMed

Papadopoulos, Anthony

2009-01-01

The first-degree power-law polynomial function is frequently used to describe activity metabolism for steady swimming animals. This function has been used in hydrodynamics-based metabolic studies to evaluate important parameters of energetic costs, such as the standard metabolic rate and the drag power indices. In theory, however, the power-law polynomial function of any degree greater than one can be used to describe activity metabolism for steady swimming animals. In fact, activity metabolism has been described by the conventional exponential function and the cubic polynomial function, although only the power-law polynomial function models drag power since it conforms to hydrodynamic laws. Consequently, the first-degree power-law polynomial function yields incorrect parameter values of energetic costs if activity metabolism is governed by the power-law polynomial function of any degree greater than one. This issue is important in bioenergetics because correct comparisons of energetic costs among different steady swimming animals cannot be made unless the degree of the power-law polynomial function derives from activity metabolism. In other words, a hydrodynamics-based functional form of activity metabolism is a power-law polynomial function of any degree greater than or equal to one. Therefore, the degree of the power-law polynomial function should be treated as a parameter, not as a constant. This new treatment not only conforms to hydrodynamic laws, but also ensures correct comparisons of energetic costs among different steady swimming animals. Furthermore, the exponential power-law function, which is a new hydrodynamics-based functional form of activity metabolism, is a special case of the power-law polynomial function. Hence, the link between the hydrodynamics of steady swimming and the exponential-based metabolic model is defined.

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

PubMed

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.

When what we need influences what we see: choice of energetic replenishment is linked with perceived steepness.

PubMed

Taylor-Covill, Guy A H; Eves, Frank F

2014-06-01

The apparent steepness of the locomotor challenge presented by hills and staircases is overestimated in explicit awareness. Experimental evidence suggests the visual system may rescale our conscious experience of steepness in line with available energy resources. Skeptics of this "embodied" view argue that such findings reflect experimental demand. This article tested whether perceived steepness was related to resource choices in the built environment. Travelers in a station estimated the slant angle of a 6.45 m staircase (23.4°) either before (N = 302) or after (N = 109) choosing from a selection of consumable items containing differing levels of energetic resources. Participants unknowingly allocated themselves to a quasi-experimental group based on the energetic resources provided by the item they chose. Consistent with a resource based model, individuals that chose items with a greater energy density, or more rapidly available energy, estimated the staircase as steeper than those opting for items that provided less energetic resources. PsycINFO Database Record (c) 2014 APA, all rights reserved.

Mapping and uncertainty analysis of energy and pitch angle phase space in the DIII-D fast ion loss detector.

PubMed

Pace, D C; Pipes, R; Fisher, R K; Van Zeeland, M A

2014-11-01

New phase space mapping and uncertainty analysis of energetic ion loss data in the DIII-D tokamak provides experimental results that serve as valuable constraints in first-principles simulations of energetic ion transport. Beam ion losses are measured by the fast ion loss detector (FILD) diagnostic system consisting of two magnetic spectrometers placed independently along the outer wall. Monte Carlo simulations of mono-energetic and single-pitch ions reaching the FILDs are used to determine the expected uncertainty in the measurements. Modeling shows that the variation in gyrophase of 80 keV beam ions at the FILD aperture can produce an apparent measured energy signature spanning across 50-140 keV. These calculations compare favorably with experiments in which neutral beam prompt loss provides a well known energy and pitch distribution.

Froude space: An aquatic currency derived from remote sensing data for assessing ecological potential of river floodplains

NASA Astrophysics Data System (ADS)

Lorang, M. S.; Stanford, J.; Steele, B.

2009-12-01

In this research we take a systems ecology approach to the evaluation of river floodplains by ranking them according to their energetic complexity at or near base flow conditions. The underlying hypothesis is that energetic complexity equates to a higher potential for sustaining maximum biological diversity, in particular as it relates to Salmonids. Fr number is a hydraulic index of relative specific energy in a flowing water column ranging from calm, no flow conditions where Fr = 0 to 0.8 at the onset of rapids and higher values approaching 1 or > at locations of breaking waves and hydraulic jumps. Most of the water flowing in a gravel-bed river exists in the transition range of Fr = 0.1 to 0.8, creating a complex array of potential hydrologic habitat commonly described through observation as riffles, runs, pools eddies, and so on. We use 1.6 m2 resolution multispectral satellite imagery to predict and map water depth (h), mean flow velocity (V) and Froude number (Fr=V/(gh)^0.5) by using a distribution-free statistical learner and error analysis approach. This approach links measures of V and h made from a raft deploying an acoustic Doppler profiler (ADP) and GPS with the reflectance characteristics from the satellite imagery (4 bands) that correspond to each ADP profile. This analysis of Fr space in combination with independent classification of depth and velocity provides physical metrics related to the energetic state of flow in the river at the time of image acquisition. We use these metrics, determined from a suite of 23 floodplains spread across the rim of the North Pacific (including British Columbia, Alaska and the Kamchatka Peninsula of Russia) and covering the range in fluvial geomorphic type from braided to meandering, to rank them in terms of energetic complexity.

Energetic electrons in the midlatitude nighttime E-region

NASA Technical Reports Server (NTRS)

Smith, L. G.; Geller, M. A.; Voss, H. D.

1974-01-01

An analysis of electron density profiles in the upper E region near midnight at Wallops Island is shown to indicate that the ionization rate is very strongly correlated with geomagnetic activity. This suggests that energetic electrons are the principal source of ionization at midlatitudes in the upper E region near midnight, even under rather quiet geomagnetic conditions.

Development of Metal Cluster-Based Energetic Materials at NSWC-IHD

DTIC Science & Technology

2011-01-01

reactivity of NixAly + clusters with nitromethane was investigated using a gas-phase molecular beam system. Results indicate that nitromethane is highly...clusters make up the subunit of a molecular metal-based energetic material. The reactivity of NixAly+ clusters with nitromethane was investigated using...a gas-phase molecular beam system. Results indicate that nitromethane is highly reactive toward the NixAly+ clusters and suggests it would not make

Effect of coherent structures on energetic particle intensity in the solar wind

NASA Astrophysics Data System (ADS)

Tessein, Jeffrey A.

Solar energetic particles in the solar wind are accelerated in both solar flares and shocks assocated with fast coronal mass ejections. They follow the interplanetary magnetic field and, upon reaching Earth, have implications for space weather. Space weather affects astronaut health and orbiting equipment through radiation hazard and electrical infrastructure on the ground with ground induced currents. Economic im- pacts include disruption of GPS and redirection of commercial polar flights due to a dangerous radiation environment over the poles. By studying how these particles interact with the magnetic fields we can better predict onset times and diffusion of these events. We find, using superposed epoch analysis and conditional statisitics from spacecraft observations that there is a strong association between energetic particles in the solar wind and magnetic discontinuities. This may be related to turbulent dissipa- tion mechanisms in which coherent structures in the solar wind seem to be preferred sites of heating, plasma instabilites and dissipation. In the case of energetic particles, magnetic reconnection and transport in flux tubes are likely to play a role. Though we focus on data away from large shocks, trapping can occur in the downstream region of shocks due to the preponderance of compressive turbulence in these areas. This thesis lays the ground work for the results described above with an intro- duction to solar wind and heliospheric physics in Chapter 1. Chapter 2 is an intro- duction to the acceleration mechanisms that give rise to observed energetic particle events. Chapter 3 describes various data analysis techniques and statistics that are bread and butter when analyzing spacecraft data for turbulence and energetic particle studies. Chapter 4 is a digression that covers preliminary studies that were done on the side; scale dependent kurtosis, ergodic studies and initial conditions for simulations. Chapter 5 contains that central published results of this thesis, that there is a strong association between energetic particle intensity and magnetic discontinuties and that the correlation is can be attributed to transport and local acceleration.

Mono-Energy Coronary Angiography with a Compact Synchrotron Source

NASA Astrophysics Data System (ADS)

Eggl, Elena; Mechlem, Korbinian; Braig, Eva; Kulpe, Stephanie; Dierolf, Martin; Günther, Benedikt; Achterhold, Klaus; Herzen, Julia; Gleich, Bernhard; Rummeny, Ernst; Noёl, Peter B.; Pfeiffer, Franz; Muenzel, Daniela

2017-02-01

X-ray coronary angiography is an invaluable tool for the diagnosis of coronary artery disease. However, the use of iodine-based contrast media can be contraindicated for patients who present with chronic renal insufficiency or with severe iodine allergy. These patients could benefit from a reduced contrast agent concentration, possibly achieved through application of a mono-energetic x-ray beam. While large-scale synchrotrons are impractical for daily clinical use, the technology of compact synchrotron sources strongly advanced during the last decade. Here we present a quantitative analysis of the benefits a compact synchrotron source can offer in coronary angiography. Simulated projection data from quasi-mono-energetic and conventional x-ray tube spectra is used for a CNR comparison. Results show that compact synchrotron spectra would allow for a significant reduction of contrast media. Experimentally, we demonstrate the feasibility of coronary angiography at the Munich Compact Light Source, the first commercial installation of a compact synchrotron source.

Ab initio surface properties of Ag-Sn alloys: implications for lead-free soldering.

PubMed

Saleh, Gabriele; Xu, Chen; Sanvito, Stefano

2018-02-07

Ag and Sn are the major components of solder alloys adopted to assemble printed circuit boards. The qualities that make them the alloys of choice for the modern electronic industry are related to their physical and chemical properties. For corrosion resistance and solderability, surface properties are particularly important. Yet, atomic-level information about the surfaces of these alloys is not known. Here we fill this gap by presenting an extensive ab initio investigation of composition, energetics, structure and reactivity of Ag-Sn alloy surfaces. The structure and stability of various surfaces is evaluated, and the main factors determining the energetics of surface formation are uncovered. Oxygen and sulphur chemisorptions are studied and discussed in the framework of corrosion tendency, an important issue for printed circuit boards. Adsorption energy trends are rationalized based on the analysis of structural and electronic features.

Wavelet-based multiscale window transform and energy and vorticity analysis

NASA Astrophysics Data System (ADS)

Liang, Xiang San

A new methodology, Multiscale Energy and Vorticity Analysis (MS-EVA), is developed to investigate sub-mesoscale, meso-scale, and large-scale dynamical interactions in geophysical fluid flows which are intermittent in space and time. The development begins with the construction of a wavelet-based functional analysis tool, the multiscale window transform (MWT), which is local, orthonormal, self-similar, and windowed on scale. The MWT is first built over the real line then modified onto a finite domain. Properties are explored, the most important one being the property of marginalization which brings together a quadratic quantity in physical space with its phase space representation. Based on MWT the MS-EVA is developed. Energy and enstrophy equations for the large-, meso-, and sub-meso-scale windows are derived and their terms interpreted. The processes thus represented are classified into four categories: transport; transfer, conversion, and dissipation/diffusion. The separation of transport from transfer is made possible with the introduction of the concept of perfect transfer. By the property of marginalization, the classical energetic analysis proves to be a particular case of the MS-EVA. The MS-EVA developed is validated with classical instability problems. The validation is carried out through two steps. First, it is established that the barotropic and baroclinic instabilities are indicated by the spatial averages of certain transfer term interaction analyses. Then calculations of these indicators are made with an Eady model and a Kuo model. The results agree precisely with what is expected from their analytical solutions, and the energetics reproduced reveal a consistent and important aspect of the unknown dynamic structures of instability processes. As an application, the MS-EVA is used to investigate the Iceland-Faeroe frontal (IFF) variability. A MS-EVA-ready dataset is first generated, through a forecasting study with the Harvard Ocean Prediction System using the data gathered during the 1993 NRV Alliance cruise. The application starts with a determination of the scale window bounds, which characterize a double-peak structure in either the time wavelet spectrum or the space wavelet spectrum. The resulting energetics, when locally averaged, reveal that there is a clear baroclinic instability happening around the cold tongue intrusion observed in the forecast. Moreover, an interaction analysis shows that the energy released by the instability indeed goes to the meso-scale window and fuel the growth of the intrusion. The sensitivity study shows that, in this case, the key to a successful application is a correct decomposition of the large-scale window from the meso-scale window.

Indirect ignition of energetic materials with laser-driven flyer plates.

PubMed

Dean, Steven W; De Lucia, Frank C; Gottfried, Jennifer L

2017-01-20

The impact of laser-driven flyer plates on energetic materials CL-20, PETN, and TATB has been investigated. Flyer plates composed of 25 μm thick Al were impacted into the energetic materials at velocities up to 1.3 km/s. The flyer plates were accelerated by means of an Nd:YAG laser pulse. The laser pulse generates rapidly expanding plasma between the flyer plate foil and the substrate to which it is adhered. As the plasma grows, a section of the metal foil is ejected at high speed, forming the flyer plate. The velocity of the flyer plate was determined using VISAR, time of flight, and high-speed video. The response of the energetic material to impact was determined by light emission recorded by an infrared-sensitive photodiode. Following post-impact analysis of the impacted energetic material, it was hypothesized that the light emitted by the material after impact is not due to the impact of the flyer itself but rather is caused by the decomposition of energetic material ejected (via the shock of flyer plate impact) into a cloud of hot products generated during the launch of the flyer plate. This hypothesis was confirmed through schlieren imaging of a flyer plate launch, clearly showing the ejection of hot gases and particles from the region surrounding the flyer plate launch and the burning of the ejected energetic material particles.

A combined calorimetric and computational study of the energetics of rare earth substituted UO 2 systems

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

Zhang, Lei; Solomon, Jonathan M.; Asta, Mark

2015-09-01

The energetics of rare earth substituted UO2 solid solutions (U1-xLnxO2-0.5x+y, where Ln = La, Y, and Nd) are investigated employing a combination of calorimetric measurements and density functional theory based computations. Calculated and measured formation enthalpies agree within 10 kJ/mol for stoichiometric oxygen/metal compositions. To better understand the factors governing the stability and defect binding in rare earth substituted urania solid solutions, systematic trends in the energetics are investigated based on the present results and previous computational and experimental thermochemical studies of rare earth substituted fluorite oxides (A1-xLnxO2-0.5x, where A = Hf, Zr, Ce, and Th). A consistent trend towardsmore » increased energetic stability with larger size mismatch between the smaller host tetravalent cation and the larger rare earth trivalent cation is found for both actinide and non-actinide fluorite oxide systems where aliovalent substitution of Ln cations is compensated by oxygen vacancies. However, the large exothermic oxidation enthalpy in the UO2 based systems favors oxygen rich compositions where charge compensation occurs through the formation of uranium cations with higher oxidation states.« less

Syntheses, crystal structures and characterization of nitrogen-rich salts based on bis (1H-tetrazol-5-yl) methanone oxime

NASA Astrophysics Data System (ADS)

Lin, Xinyu; Guo, Weiming; Zhang, Tianhe; Huang, Jingru; Tong, Yi; Zhang, Tonglai

2017-08-01

Two nitrogen-rich energetic salts (NH4)2(bto) (1) and (NH3OH)2(bto)·H2O (2) [H2bto = Bis (1H-tetrazol-5-yl) methanone oxime] were synthesized by an improved method in which water was used as solvent. These compounds were characterized by FT-IR spectroscopy, elemental analysis and single crystal X-ray diffraction. Their crystal structures were confirmed to belong to monoclinic system with space group P21 for 1 and Pc for 2, respectively. The detailed thermal behaviours were investigated by using differential scanning calorimetry (DSC) and thermogravimetric method (TG) (decomposition temperature >250 °C). The enthalpies of formation were calculated through the experimental values of combustion enthalpy. In addition, the sensitivities toward impact and friction were tested with standard methods, and those results indicated that two compounds are all insensitive (impact >40 J and friction >360 N). In short, both of the compounds show potential usages as energetic materials. The improved process opens a door for exploring nitrogen-rich salts based on Bis (1H-tetrazol-5-yl) methanone oxime.

Sequence-Specific Recognition of DNA by Proteins: Binding Motifs Discovered Using a Novel Statistical/Computational Analysis

PubMed Central

Jakubec, David; Laskowski, Roman A.; Vondrasek, Jiri

2016-01-01

Decades of intensive experimental studies of the recognition of DNA sequences by proteins have provided us with a view of a diverse and complicated world in which few to no features are shared between individual DNA-binding protein families. The originally conceived direct readout of DNA residue sequences by amino acid side chains offers very limited capacity for sequence recognition, while the effects of the dynamic properties of the interacting partners remain difficult to quantify and almost impossible to generalise. In this work we investigated the energetic characteristics of all DNA residue—amino acid side chain combinations in the conformations found at the interaction interface in a very large set of protein—DNA complexes by the means of empirical potential-based calculations. General specificity-defining criteria were derived and utilised to look beyond the binding motifs considered in previous studies. Linking energetic favourability to the observed geometrical preferences, our approach reveals several additional amino acid motifs which can distinguish between individual DNA bases. Our results remained valid in environments with various dielectric properties. PMID:27384774

Nighttime ionization by energetic particles at Wallops Island in the altitude region 120 to 200 km

NASA Technical Reports Server (NTRS)

Voss, H. D.; Smith, L. G.

1979-01-01

Five Nike Apache rockets, each including an energetic particle spectrometer and an electron density-electron temperature experiment, have been launched from Wallops Island (L = 2.6) near midnight under varying geomagnetic conditions. On the most recent of these (5 January 1978) an additional spectrometer with a broom magnet, and a 391.4 nm photometer were flown. The data from this flight indicate that the energetic particle flux consists predominantly of protons, neutral hydrogen and possibly other energetic nuclei. The energy spectrum becomes much softer and the flux more intense with increasing Kp for 10-100 keV. The pitch angle distribution at 180 km is asymmetrical with a peak at 90 deg indicating that the majority of particles are near their mirroring altitude. Ionization rates are calculated based on the measured energy spectrum and mirror height distribution. The resulting ionization rate profile is found to be nearly constant with altitude in the region 120 to 200 km. The measured energetic particle flux and calculated ionization rate from the five flights are found to vary with magnetic activity (based on the Kp and Dst indexes) in the same way as the independently derived ionization rates deduced from the electron density profile.

Chemistry and Materials Science, 1990--1991. [Second annual report

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

Sugihara, T.T.; Bruner, J.M.; McElroy, L.A.

1991-12-31

This 2-year (FY 1990-91) contains 49 technical articles in ten sections: research sampler, metals and alloys, energetic materials, chemistry and physics of advanced materials, bonding and reactions at surfaces and interfaces, superconductivity, energy R and D, waste processing and management, characterization and analysis, and facilities and instrumentation. Two more sections list department personnel, their publications etc., consultants, and summary of department budgets. The articles are processed separately for the data base. (DLC)

Research in space physics at the University of Iowa

NASA Technical Reports Server (NTRS)

Vanallen, J. A.

1976-01-01

Energetic particles in outer space and their relationship to electric, magnetic, and electromagnetic fields associated with the earth, sun, moon, and planets, and the interplanetary medium are investigated. Special attention was given to observations of earth and moon satellites and interplanetary spacecraft; phenomenological analysis and interpretation were emphasized. Data also cover ground based on radio astronomical and optical techniques and theoretical problems in plasma physics as revelant to solar planetary and interplanetary phenomena.

Ligand Effects in Aluminum Cluster based Energetic Materials

DTIC Science & Technology

2017-09-01

was recently reported and the effect of their increased steric bulk is discussed here. Experimental results and density functional theory (DFT...analysis show that these clusters are enthalpically more stable than the Cp* variant, due primarily to non -covalent interactions (NCIs) across ligand...C5Me4iPr), two clusters similar to Al4Cp*4, was recently reported and the effect of their increased steric bulk is discussed here. Experimental

Improving post-detonation energetics residues estimations for the Life Cycle Environmental Assessment process for munitions.

EPA Science Inventory

The Life Cycle Environmental Assessment (LCEA) process for military munitions tracks possible environmental impacts incurred during all phases of the life of a munition. The greatest energetics-based emphasis in the current LCEA process is on manufacturing. A review of recent LCE...

Microscale Electromagnetic Heating in Heterogeneous Energetic Materials Based on X-ray Computed Tomography

NASA Astrophysics Data System (ADS)

Kort-Kamp, W. J. M.; Cordes, N. L.; Ionita, A.; Glover, B. B.; Duque, A. L. Higginbotham; Perry, W. L.; Patterson, B. M.; Dalvit, D. A. R.; Moore, D. S.

2016-04-01

Electromagnetic stimulation of energetic materials provides a noninvasive and nondestructive tool for detecting and identifying explosives. We combine structural information based on x-ray computed tomography, experimental dielectric data, and electromagnetic full-wave simulations to study microscale electromagnetic heating of realistic three-dimensional heterogeneous explosives. We analyze the formation of electromagnetic hot spots and thermal gradients in the explosive-binder mesostructures and compare the heating rate for various binder systems.

Nanoscience for Insensitive Munitions Development (Briefing Charts)

DTIC Science & Technology

2008-12-03

reactive material Ni/Al Hypervelocity collisions of ND Melting of nitromethane Shocked energetic materials Self-sustained detonation of model explosive ...deformation by compressing, stretching or twisting the bond. First Observed by Bridgeman as Explosion of Common Substances Subjected to Pressure and Shear...in Energetic Materials as New Means for Designing Nonconventional High Explosives : An analysis of Soviet Research, Tech Report 1991. A. M

Crystal and Vibrational Structure of Energetic 3,5-dinitro 1,3,5-oxadiazinane (DOD) by Single Crystal X-ray Diffractometry and Raman Spectroscopy

DTIC Science & Technology

2018-03-19

calculations using a temperature of 298 K. 15. SUBJECT TERMS 3,5-dinitro-1,3,5-oxadiazinane (DOD), X-ray crystallography , Raman, energetic material...X-ray analysis. 2.2 Characterization X-ray Crystallography . DOD crystals were characterized with a SuperNova, Dualflex, EosS2 diffractometer using

Mapping and uncertainty analysis of energy and pitch angle phase space in the DIII-D fast ion loss detector

DOE PAGES

Pace, D. C.; Pipes, R.; Fisher, R. K.; ...

2014-08-05

New phase space mapping and uncertainty analysis of energetic ion loss data in the DIII-D tokamak provides experimental results that serve as valuable constraints in first-principles simulations of energetic ion transport. Beam ion losses are measured by the fast ion loss detector (FILD) diagnostic system consisting of two magnetic spectrometers placed independently along the outer wall. Monte Carlo simulations of mono-energetic and single-pitch ions reaching the FILDs are used to determine the expected uncertainty in the measurements. Modeling shows that the variation in gyrophase of 80 keV beam ions at the FILD aperture can produce an apparent measured energy signaturemore » spanning across 50-140 keV. As a result, these calculations compare favorably with experiments in which neutral beam prompt loss provides a well known energy and pitch distribution.« less

Nano-Al Based Energetics: Rapid Heating Studies and a New Preparation Technique

NASA Astrophysics Data System (ADS)

Sullivan, Kyle; Kuntz, Josh; Gash, Alex; Zachariah, Michael

2011-06-01

Nano-Al based thermites have become an attractive alternative to traditional energetic formulations due to their increased energy density and high reactivity. Understanding the intrinsic reaction mechanism has been a difficult task, largely due to the lack of experimental techniques capable of rapidly and uniform heating a sample (~104- 108 K/s). The current work presents several studies on nano-Al based thermites, using rapid heating techniques. A new mechanism termed a Reactive Sintering Mechanism is proposed for nano-Al based thermites. In addition, new experimental techniques for nanocomposite thermite deposition onto thin Pt electrodes will be discussed. This combined technique will offer more precise control of the deposition, and will serve to further our understanding of the intrinsic reaction mechanism of rapidly heated energetic systems. An improved mechanistic understanding will lead to the development of optimized formulations and architectures. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Deregulation of energetic metabolism in the clear cell renal cell carcinoma: A multiple pathway analysis based on microarray profiling.

PubMed

Soltysova, Andrea; Breza, Jan; Takacova, Martina; Feruszova, Jana; Hudecova, Sona; Novotna, Barbora; Rozborilova, Eva; Pastorekova, Silvia; Kadasi, Ludevit; Krizanova, Olga

2015-07-01

Clear cell renal cell carcinoma (ccRCC) is the most frequent type of kidney cancer. In order to better understand the biology of ccRCC, we accomplished the gene profiling of fresh tissue specimens from 11 patients with the renal tumors (9 ccRCCs, 1 oncocytoma and 1 renal B-lymphoma), in which the tumor-related data were compared to the paired healthy kidney tissues from the same patients. All ccRCCs exhibited a considerably elevated transcription of the gene coding for carbonic anhydrase IX (CAIX). Moreover, the ccRCC tumors consistently displayed increased expression of genes encoding the glycolytic pathway enzymes, e.g. hexokinase II (HK2) and lactate dehydrogenase A (LDHA) and a decreased expression of genes for the mitochondrial electron transport chain components, indicating an overall reprogramming of the energetic metabolism in this tumor type. This appears to be accompanied by altered expression of the genes of the pH regulating machinery, including ion and lactate transporters. Immunohistochemical staining of tumor tissue sections confirmed the increased expression of CAIX, HK2 and LDHA in ccRCC, validating the microarray data and supporting their potential as the energetic metabolism-related biomarkers of the ccRCC.

Forecasting of Radiation Belts: Results From the PROGRESS Project.

NASA Astrophysics Data System (ADS)

Balikhin, M. A.; Arber, T. D.; Ganushkina, N. Y.; Walker, S. N.

2017-12-01

Forecasting of Radiation Belts: Results from the PROGRESS Project. The overall goal of the PROGRESS project, funded in frame of EU Horizon2020 programme, is to combine first principles based models with the systems science methodologies to achieve reliable forecasts of the geo-space particle radiation environment.The PROGRESS incorporates three themes : The propagation of the solar wind to L1, Forecast of geomagnetic indices, and forecast of fluxes of energetic electrons within the magnetosphere. One of the important aspects of the PROGRESS project is the development of statistical wave models for magnetospheric waves that affect the dynamics of energetic electrons such as lower band chorus, hiss and equatorial noise. The error reduction ratio (ERR) concept has been used to optimise the set of solar wind and geomagnetic parameters for organisation of statistical wave models for these emissions. The resulting sets of parameters and statistical wave models will be presented and discussed. However the ERR analysis also indicates that the combination of solar wind and geomagnetic parameters accounts for only part of the variance of the emissions under investigation (lower band chorus, hiss and equatorial noise). In addition, advances in the forecast of fluxes of energetic electrons, exploiting empirical models and the first principles IMPTAM model achieved by the PROGRESS project is presented.

Energetics and dynamics of simple impulsive solar flares

NASA Technical Reports Server (NTRS)

Starr, R.; Heindl, W. A.; Crannell, C. J.; Thomas, R. J.; Batchelor, D. A.; Magun, A.

1987-01-01

Flare energetics and dynamics were studied using observations of simple impulsive spike bursts. A large, homogeneous set of events was selected to enable the most definite tests possible of competing flare models, in the absence of spatially resolved observations. The emission mechanisms and specific flare models that were considered in this investigation are described, and the derivations of the parameters that were tested are presented. Results of the correlation analysis between soft and hard X-ray energetics are also presented. The ion conduction front model and tests of that model with the well-observed spike bursts are described. Finally, conclusions drawn from this investigation and suggestions for future studies are discussed.

A filament of energetic particles near the high-latitude dawn magnetopause

NASA Technical Reports Server (NTRS)

Lui, A. T. Y.; Williams, D. J.; Mcentire, R. W.; Christon, S. P.; Jacquey, C.; Angelopoulos, V.; Yamamoto, T.; Kokubun, S.; Frank, L. A.; Ackerson, K. L.

1994-01-01

The Geotail satelite detected a filament of tailward-streaming energetic particles spatially separated from the boundary layer of energetic particles at the high-latitude dawn magnetopause at a downstream distance of approximately 80 R(sub E) on October 27, 1992. During this event, the composition and charge states of energetic ions at energies above approximately 10 keV show significant intermix of ions from solar wind and ionospheric sources. Detailed analysis leads to the deduction that the filament was moving southward towards the neutral sheet at an average speed of approximately 80 km/s, implying an average duskward electric field of approximately 1 mV/m. Its north-south dimension was approximately 1 R(sub E) and it was associated with an earthward directed field-aligned current of approximately 5 mA/m. The filament was separated from the energetic particle boundary layer straddling the magnetopause by approximately 0.8 R(sub E) and was inferred to be detached from the boundary layer at downstream distance beyond approximately 70 R(sub E) in the distant tail.

Electrospun nanofiber-based thermite textiles and their reactive properties.

PubMed

Yan, Shi; Jian, Guoqiang; Zachariah, Michael R

2012-12-01

In this work, we present a first time fabrication of thermite-based nanofiber mats with a nitrocellulose composite energetic binder to create a new class of energetic 1D nanocomposite. The as prepared thermite based nanofibrous mats were characterized and tested for their burning behavior, and compared with the pure nitrocellulose and nanoaluminum incorporated nanofibers for their combustion performances. Thermite-based nanofibers show enhanced burning rates in combustion tests, which correlate to the mass loading of nanothermite relative to binder in nanofibers. The electrospinning method demonstrates the possibility of avoiding some of the problems associated with melt casting nanometalized propellants.

The Energetic Demands and Planetary Footprint of Alternative Human Diets

NASA Astrophysics Data System (ADS)

Eshel, G.; Martin, P. A.

2005-12-01

Agriculture is one of the major vehicles of human alteration of the planetary environment. Yet different diets vary vastly in terms of both their energetic demands and overall planetary footprint. We present a quantitative argument that demonstrates that plant-based diets exert vastly smaller planetary environmental cost than animal-based ones. We demonstrate that under a reasonable and readily defensible set of assumptions, a plant-based diet differs from the average American diet by as much energy as the difference between driving a compact and efficient sedan and a Sport Utility Vehicle.

Binding Site and Potency Prediction of Teixobactin and other Lipid II Ligands by Statistical Base Scoring of Conformational Space Maps.

PubMed

Lungu, Claudiu N; Diudea, Mircea V

2018-01-01

Lipid II, a peptidoglycan, is a precursor in bacterial cell synthesis. It has both hydrophilic and lipophilic properties. The molecule translocates a bacterial membrane to deliver and incorporate "building blocks" from disaccharide-pentapeptide into the peptidoglican wall. Lipid II is a valid antibiotic target. A receptor binding pocket may be occupied by a ligand in various plausible conformations, among which only few ones are energetically related to a biological activity in the physiological efficiency domain. This paper reports the mapping of the conformational space of Lipid II in its interaction with Teixobactin and other Lipid II ligands. In order to study computationally the complex between Lipid II and ligands, a docking study was first carried on. Docking site was retrieved form literature. After docking, 5 ligand conformations and further 5 complexes (denoted 00 to 04) for each molecule were taken into account. For each structure, conformational studies were performed. Statistical analysis, conformational analysis and molecular dynamics based clustering were used to predict the potency of these compounds. A score for potency prediction was developed. Appling lipid II classification according to Lipid II conformational energy, a conformation of Teixobactin proved to be energetically favorable, followed by Oritravicin, Dalbavycin, Telvanicin, Teicoplamin and Vancomycin, respectively. Scoring of molecules according to cluster band and PCA produced the same result. Molecules classified according to standard deviations showed Dalbavycin as the most favorable conformation, followed by Teicoplamin, Telvanicin, Teixobactin, Oritravicin and Vancomycin, respectively. Total score showing best energetic efficiency of complex formation shows Teixobactin to have the best conformation (a score of 15 points) followed by Dalbavycin (14 points), Oritravicin (12v points), Telvanicin (10 points), Teicoplamin (9 points), Vancomycin (3 points). Statistical analysis of conformations can be used to predict the efficiency of ligand - target interaction and consecutively to find insight regarding ligand potency and postulate about favorable conformation of ligand and binding site. In this study it was shown that Teixobactin is more efficient in binding with Lipid II compared to Vancomycin, results confirmed by experimental data reported in literature. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Microscale electromagnetic heating in heterogeneous energetic materials based on x-ray computed tomography

DOE PAGES

Kort-Kamp, W. J. M.; Cordes, N. L.; Ionita, A.; ...

2016-04-01

Electromagnetic stimulation of energetic materials provides a noninvasive and nondestructive tool for detecting and identifying explosives. We combine structural information based on x-ray computed tomography, experimental dielectric data, and electromagnetic full-wave simulations to study microscale electromagnetic heating of realistic three-dimensional heterogeneous explosives. In conclusion, we analyze the formation of electromagnetic hot spots and thermal gradients in the explosive-binder mesostructures and compare the heating rate for various binder systems.

Microscale electromagnetic heating in heterogeneous energetic materials based on x-ray computed tomography

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

Kort-Kamp, W. J. M.; Cordes, N. L.; Ionita, A.

Electromagnetic stimulation of energetic materials provides a noninvasive and nondestructive tool for detecting and identifying explosives. We combine structural information based on x-ray computed tomography, experimental dielectric data, and electromagnetic full-wave simulations to study microscale electromagnetic heating of realistic three-dimensional heterogeneous explosives. In conclusion, we analyze the formation of electromagnetic hot spots and thermal gradients in the explosive-binder mesostructures and compare the heating rate for various binder systems.

Nano-laminate-based ignitors

DOEpatents

Barbee, Jr., Troy W.; Simpson, Randall L.; Gash, Alexander E.; Satcher, Jr., Joe H.

2012-12-11

Sol-gel chemistry is used to prepare igniters comprising energetic multilayer structures coated with energetic materials. These igniters can be tailored to be stable to environmental aging, i.e., where the igniters are exposed to extremes of both hot and cold temperatures (-30 C to 150 C) and both low (0%) and high relative humidity (100%).

Nano-laminate-based ignitors

DOEpatents

Barbee, Jr., Troy W.; Simpson, Randall L [Livermore, CA; Gash, Alexander E [Brentwood, CA; Satcher, Jr., Joe H.

2011-05-31

Sol-gel chemistry is used to prepare igniters comprising energetic multilayer structures coated with energetic booster materials. These igniters can be tailored to be stable to environmental aging, i.e., where the igniters are exposed to extremes of both hot and cold temperatures (-30 C to 150 C) and both low (0%) and high relative humidity (100%).

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

PubMed

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.

Reduced Order Models for Reactions of Energetic Materials

NASA Astrophysics Data System (ADS)

Kober, Edward

The formulation of reduced order models for the reaction chemistry of energetic materials under high pressures is needed for the development of mesoscale models in the areas of initiation, deflagration and detonation. Phenomenologically, 4-8 step models have been formulated from the analysis of cook-off data by analyzing the temperature rise of heated samples. Reactive molecular dynamics simulations have been used to simulate many of these processes, but reducing the results of those simulations to simple models has not been achieved. Typically, these efforts have focused on identifying molecular species and detailing specific chemical reactions. An alternative approach is presented here that is based on identifying the coordination geometries of each atom in the simulation and tracking classes of reactions by correlated changes in these geometries. Here, every atom and type of reaction is documented for every time step; no information is lost from unsuccessful molecular identification. Principal Component Analysis methods can then be used to map out the effective chemical reaction steps. For HMX and TATB decompositions simulated with ReaxFF, 90% of the data can be explained by 4-6 steps, generating models similar to those from the cook-off analysis. By performing these simulations at a variety of temperatures and pressures, both the activation and reaction energies and volumes can then be extracted.

Analysis of Hydropower Potential Utilization of Watercourses in Slovakia

NASA Astrophysics Data System (ADS)

Gejguš, Mirko; Aschbacher, Christine; Sablik, Jozef

2017-09-01

This article analyzes the hydropower potential of watercourses in Slovakia, defining water as the most promising and most used renewable energy source. The hydro-energetic potential as a source of energy is determined by the calculation of the technically feasible potential of the watercourses, which is divided into exploited and unused. It also identifies the potential of utilizing the unused technical hydro-energetic potential.

Non-Extensive Statistical Analysis of Solar Wind Electric, Magnetic Fields and Solar Energetic Particle time series.

NASA Astrophysics Data System (ADS)

Pavlos, G. P.; Malandraki, O.; Khabarova, O.; Livadiotis, G.; Pavlos, E.; Karakatsanis, L. P.; Iliopoulos, A. C.; Parisis, K.

2017-12-01

In this work we study the non-extensivity of Solar Wind space plasma by using electric-magnetic field data obtained by in situ spacecraft observations at different dynamical states of solar wind system especially in interplanetary coronal mass ejections (ICMEs), Interplanetary shocks, magnetic islands, or near the Earth Bow shock. Especially, we study the energetic particle non extensive fractional acceleration mechanism producing kappa distributions as well as the intermittent turbulence mechanism producing multifractal structures related with the Tsallis q-entropy principle. We present some new and significant results concerning the dynamics of ICMEs observed in the near Earth at L1 solar wind environment, as well as its effect in Earth's magnetosphere as well as magnetic islands. In-situ measurements of energetic particles at L1 are analyzed, in response to major solar eruptive events at the Sun (intense flares, fast CMEs). The statistical characteristics are obtained and compared for the Solar Energetic Particles (SEPs) originating at the Sun, the energetic particle enhancements associated with local acceleration during the CME-driven shock passage over the spacecraft (Energetic Particle Enhancements, ESPs) as well as the energetic particle signatures observed during the passage of the ICME. The results are referred to Tsallis non-extensive statistics and in particular to the estimation of Tsallis q-triplet, (qstat, qsen, qrel) of electric-magnetic field and the kappa distributions of solar energetic particles time series of the ICME, magnetic islands, resulting from the solar eruptive activity or the internal Solar Wind dynamics. Our results reveal significant differences in statistical and dynamical features, indicating important variations of the magnetic field dynamics both in time and space domains during the shock event, in terms of rate of entropy production, relaxation dynamics and non-equilibrium meta-stable stationary states.

Testing a bioenergetics-based habitat choice model: bluegill (Lepomis macrochirus) responses to food availability and temperature

USGS Publications Warehouse

2011-01-01

Using an automated shuttlebox system, we conducted patch choice experiments with 32, 8–12 g bluegill sunfish (Lepomis macrochirus) to test a behavioral energetics hypothesis of habitat choice. When patch temperature and food levels were held constant within patches but different between patches, we expected bluegill to choose patches that maximized growth based on the bioenergetic integration of food and temperature as predicted by a bioenergetics model. Alternative hypotheses were that bluegill may choose patches based only on food (optimal foraging) or temperature (behavioral thermoregulation). The behavioral energetics hypothesis was not a good predictor of short-term (from minutes to weeks) patch choice by bluegill; the behavioral thermoregulation hypothesis was the best predictor. In the short-term, food and temperature appeared to affect patch choice hierarchically; temperature was more important, although food can alter temperature preference during feeding periods. Over a 19-d experiment, mean temperatures occupied by fish offered low rations did decline as predicted by the behavioral energetics hypothesis, but the decline was less than 1.0 °C as opposed to a possible 5 °C decline. A short-term, bioenergetic response to food and temperature may be precluded by physiological costs of acclimation not considered explicitly in the behavioral energetics hypothesis.

Dynamic relationships between body size, species richness, abundance, and energy use in a shallow marine epibenthic faunal community

PubMed Central

Labra, Fabio A; Hernández-Miranda, Eduardo; Quiñones, Renato A

2015-01-01

We study the temporal variation in the empirical relationships among body size (S), species richness (R), and abundance (A) in a shallow marine epibenthic faunal community in Coliumo Bay, Chile. We also extend previous analyses by calculating individual energy use (E) and test whether its bivariate and trivariate relationships with S and R are in agreement with expectations derived from the energetic equivalence rule. Carnivorous and scavenger species representing over 95% of sample abundance and biomass were studied. For each individual, body size (g) was measured and E was estimated following published allometric relationships. Data for each sample were tabulated into exponential body size bins, comparing species-averaged values with individual-based estimates which allow species to potentially occupy multiple size classes. For individual-based data, both the number of individuals and species across body size classes are fit by a Weibull function rather than by a power law scaling. Species richness is also a power law of the number of individuals. Energy use shows a piecewise scaling relationship with body size, with energetic equivalence holding true only for size classes above the modal abundance class. Species-based data showed either weak linear or no significant patterns, likely due to the decrease in the number of data points across body size classes. Hence, for individual-based size spectra, the SRA relationship seems to be general despite seasonal forcing and strong disturbances in Coliumo Bay. The unimodal abundance distribution results in a piecewise energy scaling relationship, with small individuals showing a positive scaling and large individuals showing energetic equivalence. Hence, strict energetic equivalence should not be expected for unimodal abundance distributions. On the other hand, while species-based data do not show unimodal SRA relationships, energy use across body size classes did not show significant trends, supporting energetic equivalence. PMID:25691966

Defect states and their energetic position and distribution in organic molecular semiconductors

NASA Astrophysics Data System (ADS)

Sharma, Akanksha; Yadav, Sarita; Kumar, Pramod; Ray Chaudhuri, Sumita; Ghosh, Subhasis

2013-04-01

Energetic position and distribution of defect states due to structural disorder in pentacene and copper phthalocyanine have been obtained by capacitance based spectroscopic techniques. It has been shown that capacitance-frequency and capacitance-voltage characteristics exhibit Gaussian distribution of traps with an energetic position at around 0.5 eV above the highest occupied molecular orbital level of the pentacene and CuPc. These traps have been created by varying growth conditions and almost identical trap parameters in pentacene and copper phthalocyanine indicate that similar structural disorder is responsible for these traps.

5-Methylation of Cytosine in CG:CG Base-Pair Steps: A Physicochemical Mechanism for the Epigenetic Control of DNA Nanomechanics

NASA Astrophysics Data System (ADS)

Yusufaly, Tahir; Olson, Wilma; Li, Yun

2014-03-01

Van der Waals density functional theory is integrated with analysis of a non-redundant set of protein-DNA crystal structures from the Nucleic Acid Database to study the stacking energetics of CG:CG base-pair steps, specifically the role of cytosine 5-methylation. Principal component analysis of the steps reveals the dominant collective motions to correspond to a tensile ``opening'' mode and two shear ``sliding'' and ``tearing'' modes in the orthogonal plane. The stacking interactions of the methyl groups are observed to globally inhibit CG:CG step overtwisting while simultaneously softening the modes locally via potential energy modulations that create metastable states. The results have implications for the epigenetic control of DNA mechanics.

Energetic Salts Based on 3,5-Bis(dinitromethyl)-1,2,4-triazole Monoanion and Dianion: Controllable Preparation, Characterization, and High Performance.

PubMed

Zhang, Jiaheng; Dharavath, Srinivas; Mitchell, Lauren A; Parrish, Damon A; Shreeve, Jean'ne M

2016-06-22

Molecular modification of known explosives is considered to be an efficient route to design new energetic materials. A new family of energetic salts based on the 3,5-bis(dinitromethyl)-1,2,4-triazole monoanion and dianion were controllably synthesized by using 1-diamino-2,2-dinitroethene as a precursor. X-ray structure determination of monohydrazinium 3,5-bis(dinitromethyl)-1,2,4-triazolate (5) and monoammonium (6) and diammonium 3,5-bis(dinitromethyl)-1,2,4-triazolate hydrate (8·H2O) further confirmed the structures of these anions. In addition, as supported by X-ray data, in the monoanion system, the roving proton on the ring nitrogen rather than on the gem-dinitro carbon results in extensive hydrogen-bonding interactions and higher packing coefficients. Interestingly, 5 and 6 possess the highest calculated crystal densities, 1.965 and 1.957 g cm(-3) at 150 K, for hydrazinium and ammonium energetic salts, respectively. Energetic evaluation indicates that 5 (detonation velocity vD = 9086 m s(-1); detonation pressure P = 38.7 GPa) and 6 (vD, 9271 m s(-1); P = 41.0 GPa) exhibit great detonation properties, superior to those of current highly explosive benchmarks, such as 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX).

Energetic ion mass analysis using a radio-frequency quadrupole filter.

PubMed

Medley, S S

1978-06-01

In conventional applications of the radio-frequency quadrupole mass analyzer, the ion injection energy is usually limited to less than the order of 100 eV due to constraints on the dimensions and power supply of the device. However, requirements often arise, for example in fusion plasma ion diagnostics, for mass analysis of much more energetic ions. A technique easily adaptable to any conventional quadrupole analyzer which circumvents the limitation on injection energy is documented in this paper. Briefly, a retarding potential applied to the pole assembly is shown to facilitate mass analysis of multikiloelectron volt ions without altering the salient characteristics of either the quadrupole filter or the ion beam.

Method and apparatus for decoupled thermo-catalytic pollution control

DOEpatents

Tabatabaie-Raissi, Ali; Muradov, Nazim Z.; Martin, Eric

2006-07-11

A new method for design and scale-up of thermocatalytic processes is disclosed. The method is based on optimizing process energetics by decoupling of the process energetics from the DRE for target contaminants. The technique is applicable to high temperature thermocatalytic reactor design and scale-up. The method is based on the implementation of polymeric and other low-pressure drop support for thermocatalytic media as well as the multifunctional catalytic media in conjunction with a novel rotating fluidized particle bed reactor.

Microscopic modelling of ignition and burning for well-arranged energetic crystals in response to drop-weight impact

NASA Astrophysics Data System (ADS)

Wu, Yanqing; Huang, Fenglei; Zhou, Min

2014-05-01

To probe into impact sensitivity of energetic crystals, a theoretical approach was developed for modelling a single layer of energetic particles between upper striker and below base. Considering the particle plasticity, frictional heating, melting, fracture, and chemical reaction at particle level, effects of loading parameters and sample characteristics on time-to-ignition and burning rate were compared. Finite element numerical simulations were simultaneously performed to provide supporting evidence for thermo-mechanical interactions among energetic particles. Once hot- spots ignition occurred during impact, the macrokinetics of chemical reactions were formulated by hot-spots density, combustion wave velocity and geometric factor. The resulting reaction may or may not develop into a violent event, may be sustained or be extinguished, which can be revealed from the subsequent burn reaction rate.

Dinosaur energetics: setting the bounds on feasible physiologies and ecologies.

PubMed

Clarke, Andrew

2013-09-01

The metabolic status of dinosaurs has long been debated but remains unresolved as no consistent picture has emerged from a range of anatomical and isotopic evidence. Quantitative analysis of dinosaur energetics, based on general principles applicable to all vertebrates, shows that many features of dinosaur lifestyle are compatible with a physiology similar to that of extant lizards, scaled up to dinosaur body masses and temperatures. The analysis suggests that sufficient metabolic scope would have been available to support observed dinosaur growth rates and allow considerable locomotor activity, perhaps even migration. Since at least one dinosaur lineage evolved true endothermy, this study emphasizes there was no single dinosaur physiology. Many small theropods were insulated with feathers and appear to have been partial or full endotherms. Uninsulated small taxa, and all juveniles, presumably would have been ectothermic, with consequent diurnal and seasonal variations in body temperature. In larger taxa, inertial homeothermy would have resulted in warm and stable body temperatures but with a basal metabolism significantly below that of extant mammals or birds of the same size. It would appear that dinosaurs exhibited a range of metabolic levels to match the broad spectrum of ecological niches they occupied.

Alkali and alkaline earth metal salts of tetrazolone: structurally interesting and excellently thermostable.

PubMed

He, Piao; Wu, Le; Wu, Jin-Ting; Yin, Xin; Gozin, Michael; Zhang, Jian-Guo

2017-07-04

Tetrazolone (5-oxotetrazole) was synthesized by a moderate strategy through three steps (addition, cyclization and catalytic hydrogenation) avoiding the unstable intermediate diazonium, as reported during the previous preparation. Alkali and alkaline earth metal salts with lithium (1), sodium (2), potassium (3), rubidium (4) caesium (5), magnesium (6), calcium (7), strontium (8) and barium (9) were prepared and fully characterized using elemental analysis, IR and NMR spectroscopy, DSC and TG analysis. All metal salts were characterized via single-crystal X-ray diffraction. They crystallize in common space groups with high densities ranging from 1.479 (1) to 3.060 g cm -3 (5). Furthermore, the crystal structures of 7, 8 and 9 reveal interesting porous energetic coordination polymers with strong hydrogen bond interactions. All new salts have good thermal stabilities with decomposition temperature between 215.0 °C (4) and 328.2 °C (7), significantly higher than that of the reported nitrogen-rich salt neutral tetrazolone. The sensitivities towards impact and friction were tested using standard methods, and all the tetrazolone-based compounds investigated can be classified into insensitive. The flame test of these metal salts supports their potential use as perchlorate-free pyrotechnics or eco-friendly insensitive energetic materials.

A rocket-borne microprocessor-based experiment for investigation of energetic particles in the D and E regions

NASA Technical Reports Server (NTRS)

Braswell, F. M.

1981-01-01

An energetic experiment using the Z80 family of microcomputer components is described. Data collected from the experiment allowed fast and efficient postprocessing, yielding both energy-spectrum and pitch-angle distribution of energetic particles in the D and E regions. Advanced microprocessor system architecture and software concepts were used in the design to cope with the large amount of data being processed. This required the Z80 system to operate at over 80% of its total capacity. The microprocessor system was included in the payloads of three rockets launched during the Energy Budget Campaign at ESRANGE, Kiruna, Sweden in November 1980. Based on preliminary examination of the data, the performance of the experiment was satisfactory and good data were obtained on the energy spectrum and pitch-angle distribution of the particles.

Ion energetics at Saturn's magnetosphere using Cassini/MIMI measurements: A simple model for the energetic ion integral moments

NASA Astrophysics Data System (ADS)

Dialynas, K.; Paranicas, C.; Roussos, E.; Krimigis, S. M.; Kane, M.; Mitchell, D. G.

2015-12-01

We present a composite analysis (H+ and O+) of energetic ion spectra and kappa distribution fits, using combined ion measurements from Charge Energy Mass Spectrometer (CHEMS, 3 to 236 keV/e), Low Energy Magnetospheric Measurements System (LEMMS, 0.024 < E < 18 MeV), and the Ion Neutral Camera (INCA, ~5.2 to >220 keV for H+). The modeled expressions of these energetic ion distributions are then used to obtain the four integral particle moments (from zeroth to 3rd moment: n, In, P, IE, i.e. Density, Integral number intensity, Pressure, Integral energy intensity) as well as the characteristic energy (EC=IE/In) of these ions as a function of Local Time and L-Shell. We find that a) protons dominate the energetic ion (>30 keV) integral number and energy intensity at all radial distances (L>5 Rs) and local times, while the H+ and O+ partial pressures and densities are comparable; b) the 12

Problematic issues of air protection during thermal processes related to the energetic uses of sewage sludge and other waste. Case study: Co-combustion in peaking power plant.

PubMed

Hroncová, Emília; Ladomerský, Juraj; Musil, Juraj

2018-03-01

Currently, it is necessary to deal with issues related to the emissions as there is a constantly increasing interest in combusting sludge from sewage treatment plants in the boilers for wood. An analysis of the energetic importance of the combustion of sewage sludge has already been carried out, but the effects of various treatments of the sludge are not always clear, e.g. composting and subsequent combustion to the air pollution. Investments in other thermal processes of energetic utilisation of sewage sludge and organic waste are not always successfully implemented. The objective of this paper is to point out some problematic cases for acceptance of thermal processes related to energetic use of waste in terms of the air protection. The other aim is to mention the experience with solutions of such issues in Slovakia. There are mentioned first results of the operational validation experiments during the energy generation in circulating fluidized bed boiler in peaking power plant (Power 110MW) with the addition of the so-called alternative fuel based on wood and sewage sludge to the main fuel - black coal (anthracite). And there has already been achieved the highest share of 12.4%w. (dry matter) of sewage sludge in form of compost in blend with black coal, which is technologically viable. Moreover analyzed the problems of the authorization and operation of the co-combustion of sewage sludge and of combustion of products of various kinds of pyrolysis waste - pyrolysis gas and pyrolysis oil are analyzed. Copyright © 2017 Elsevier Ltd. All rights reserved.

Energetics of protein homodimerization: effects of water sequestering on the formation of beta-lactoglobulin dimer.

PubMed

Bello, Martiniano; Pérez-Hernández, Gerardo; Fernández-Velasco, D Alejandro; Arreguín-Espinosa, Roberto; García-Hernández, Enrique

2008-03-01

Transient protein-protein interactions are functionally relevant as a control mechanism in a variety of biological processes. Analysis of the 3D structure of protein-protein complexes indicates that water molecules trapped at the interface are very common; however, their role in the stability and specificity of protein homodimer interactions has been not addressed yet. To provide new insights into the energetic bases that govern the formation of highly hydrated interfaces, the dissociation process of bovine beta lg variant A at a neutral pH was characterized here thermodynamically by conducting dilution experiments with an isothermal titration calorimeter. Association was enthalpically driven throughout the temperature range spanned. DeltaH and deltaC(p) were significantly more negative than estimates based on surface area changes, suggesting the occurrence of effects additional to the dehydration of the contact surfaces between subunits. Near-UV CD spectra proved to be independent of protein concentration, indicating a rigid body-like association. Furthermore, the process proved not to be coupled to significant changes in the protonation state of ionizable groups or counterion exchange. In contrast, both osmotic stress experiments and a computational analysis of the dimer's 3D structure indicated that a large number of water molecules are incorporated into the interface upon association. Numerical estimates considering the contributions of interface area desolvation and water immobilization accounted satisfactorily for the experimental deltaC(p). Thus, our study highlights the importance of explicitly considering the effects of water sequestering to perform a proper quantitative analysis of the formation of homodimers with highly hydrated interfaces. 2007 Wiley-Liss, Inc.

Absorption band oscillator strengths of N2 transitions between 95.8 and 99.4 nm

NASA Technical Reports Server (NTRS)

Stark, G.; Smith, Peter L.; Huber, K. P.; Yoshino, K.; Stevens, M. H.; Ito, K.

1992-01-01

Molecular nitrogen plays a central role in the energetics of the earth's upper atmosphere and is the major constituent of the atmospheres of the planetary satellites Titan and Triton. This paper reports a new set of absorption oscillator strengths measured at higher resolution for seven bands in the 95.8-99.4 nm region. The results are compared with earlier, lower resolution absorption measurements, electron scattering measurements, and calculations based on a deperturbation analysis of the excited states.

Response of energetic particles to local magnetic dipolarization inside geosynchronous orbit

NASA Astrophysics Data System (ADS)

Motoba, T.; Ohtani, S.; Gkioulidou, M.; Takahashi, K.

2017-12-01

Magnetic field dipolarization and energetic particle injections are the most distinct phenomena observed in the inner magnetosphere during the substorm expansion phase. Compared to a wealth of knowledge about the phenomenology of magnetic dipolarizations and particle injections at/outside geosynchronous orbit (GEO), our understanding of them inside GEO remains incomplete because of a very limited number of previous studies. In the present study, we statistically examine the response of 1-1000 keV energetic particles to local magnetic dipolarization by performing a superposed epoch analysis of energetic particle fluxes with the zero epoch defined as the dipolarization onset times. Based on data from the Van Allen Probes tail seasons in 2012-2016, we identified a total of 97 magnetic dipolarization events which occurred closer to the magnetic equator (i.e., BH, which is antiparallel to the Earth's dipole axis, is the dominant component of the local magnetic field at least for 5 min before the onset). For major ion species (hydrogen, helium, and oxygen ions), the relative flux intensity to the pre-onset level increases at > 50 keV and decreases at < 30 keV. The hydrogen and helium ion fluxes in the hundreds of keV range sharply increase within a minute after the onset and then decay. Compared to the short-lived nature of hydrogen and helium ion flux enhancements, oxygen ion fluxes are enhanced more gradually (on the order of several minutes). The relative ion flux intensity and peak energy generally tend to increase for stronger dipolarization-related impulsive westward electric field. This suggests that the impulsive electric field is responsible for the energization and/or transport of energetic ions inside GEO. On the other hand, the electron flux enhancement first appears from several tens of keV to a few hundreds of keV, and then exhibits an inverse energy dispersion. For dipolarizations with strong impulsive westward electric fields, the relative electron flux intensity increases up to 5-10 times, in particular most significant at several tens of keV. This result suggests that the impulsive electric field acts as an efficient factor in the rapid energization of the tens-of-keV electrons. We also discuss how the response of energetic particles to dipolarization depends on MLT, radial distance, and pitch angle.

Catalogue of 55-80 MeV solar proton events extending through solar cycles 23 and 24

NASA Astrophysics Data System (ADS)

Paassilta, Miikka; Raukunen, Osku; Vainio, Rami; Valtonen, Eino; Papaioannou, Athanasios; Siipola, Robert; Riihonen, Esa; Dierckxsens, Mark; Crosby, Norma; Malandraki, Olga; Heber, Bernd; Klein, Karl-Ludwig

2017-06-01

We present a new catalogue of solar energetic particle events near the Earth, covering solar cycle 23 and the majority of solar cycle 24 (1996-2016), based on the 55-80 MeV proton intensity data gathered by the Solar and Heliospheric Observatory/the Energetic and Relativistic Nuclei and Electron experiment (SOHO/ERNE). In addition to ERNE proton and heavy ion observations, data from the Advanced Composition Explorer/Electron, Proton and Alpha Monitor (ACE/EPAM) (near-relativistic electrons), SOHO/EPHIN (Electron Proton Helium Instrument) (relativistic electrons), SOHO/LASCO (Large Angle and Spectrometric Coronagraph) (coronal mass ejections, CMEs) and Geostationary Operational Environmental Satellite (GOES) soft X-ray experiments are also considered and the associations between the particle and CME/X-ray events deduced to obtain a better understanding of each event. A total of 176 solar energetic particle (SEP) events have been identified as having occurred during the time period of interest; their onset and solar release times have been estimated using both velocity dispersion analysis (VDA) and time-shifting analysis (TSA) for protons, as well as TSA for near-relativistic electrons. Additionally, a brief statistical analysis was performed on the VDA and TSA results, as well as the X-rays and CMEs associated with the proton/electron events, both to test the viability of the VDA and to investigate possible differences between the two solar cycles. We find, in confirmation of a number of previous studies, that VDA results for protons that yield an apparent path length of 1 AU < s ≾ 3 AU seem to be useful, but those outside this range are probably unreliable, as evidenced by the anticorrelation between apparent path length and release time estimated from the X-ray activity. It also appears that even the first-arriving energetic protons apparently undergo significant pitch angle scattering in the interplanetary medium, with the resulting apparent path length being on average about twice the length of the spiral magnetic field. The analysis indicates an increase in high-energy SEP events originating from the far-eastern solar hemisphere; for instance, such an event with a well-established associated GOES flare has so far occurred three times during cycle 24 but possibly not at all during cycle 23. The generally lower level of solar activity during cycle 24, as opposed to cycle 23, has probably caused a significant decrease in total ambient pressure in the interplanetary space, leading to a larger proportion of SEP-associated halo-type CMEs. Taken together, these observations point to a qualitative difference between the two solar cycles.

Consumers' health-related motive orientations and ready meal consumption behaviour.

PubMed

Geeroms, Nele; Verbeke, Wim; Van Kenhove, Patrick

2008-11-01

Based on a multidimensional perspective on the meaning of health, this study explores associations between consumers' health-related motive orientations (HRMO) and ready meal consumption behaviour. Cross-sectional data were collected from a sample of 1934 Flemish consumers through an on-line survey. The respondents rated 45 health statements referring to people's motives for pursuing health. The survey also assessed information on several aspects of ready meal consumption, i.e. consumption frequency, beliefs and attitudes toward ready meals and ready meal buying criteria. Based on a two-step cluster analysis, we identified five distinct subgroups in the sample, according to their HRMO: health is about energy (Energetic Experimenters), emotional well-being/enjoying life (Harmonious Enjoyers), social responsibility/physical well-being (Normative Carers), achievement/outward appearance (Conscious Experts) and autonomy (Rationalists). Ready meal consumption patterns differed between these segments, with Energetic Experimenters and Conscious Experts showing significantly more positive attitudes, stronger beliefs and both higher penetration and consumption frequency related to ready meals, compared to Harmonious Enjoyers, Normative Carers and Rationalists. These findings may relate to the individualistic versus altruistic health orientation perspective of the identified segments, and are valuable in the context of improving consumer-oriented product development, positioning and marketing of ready meals.

Cooperative Metal+Ligand Oxidative Addition and Sigma-Bond Metathesis: A DFT Study

DOE PAGES

Lopez, Kent G.; Cundari, Thomas R.; Gary, J. Brannon

2018-01-17

A computational study of the experimentally proposed mechanism of alkyne diboration by a PDICo complex yielded two fundamental catalytic steps that undergo remarkable electronic changes, PDI = bis(imino)-pyridine. The reactions are envisaged via DFT (density functional theory) and MCSCF (multi-configuration self-consistent field) simulations as (i) a cooperative metal+ligand oxidative addition, and (ii) a sigma-bond metathesis induced ligand-to-metal charge transfer. Analysis of the bonding of pertinent intermediates/TSs also yielded important insight that may be illuminating with regards to the larger field of green catalysis that seeks to ennoble base metals through synergy with potentially redox non-innocent (RNI) ligands. For the presentmore » case, massive changes in electronic structure do not incur massive energetic penalties. Finally, in conjunction with previous research, one may postulate that structural and energetic “fluidity” among several electronic states of RNI-M 3d along the reaction coordinate is an essential signature of redox cooperativity and thus ennoblement.« less

Cooperative Metal+Ligand Oxidative Addition and Sigma-Bond Metathesis: A DFT Study

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

Lopez, Kent G.; Cundari, Thomas R.; Gary, J. Brannon

A computational study of the experimentally proposed mechanism of alkyne diboration by a PDICo complex yielded two fundamental catalytic steps that undergo remarkable electronic changes, PDI = bis(imino)-pyridine. The reactions are envisaged via DFT (density functional theory) and MCSCF (multi-configuration self-consistent field) simulations as (i) a cooperative metal+ligand oxidative addition, and (ii) a sigma-bond metathesis induced ligand-to-metal charge transfer. Analysis of the bonding of pertinent intermediates/TSs also yielded important insight that may be illuminating with regards to the larger field of green catalysis that seeks to ennoble base metals through synergy with potentially redox non-innocent (RNI) ligands. For the presentmore » case, massive changes in electronic structure do not incur massive energetic penalties. Finally, in conjunction with previous research, one may postulate that structural and energetic “fluidity” among several electronic states of RNI-M 3d along the reaction coordinate is an essential signature of redox cooperativity and thus ennoblement.« less

Equatorial X-rays and their effect on the lower mesosphere

NASA Technical Reports Server (NTRS)

Goldberg, R. A.; Jones, W. H.; Williamson, P. R.; Barcus, J. R.; Hale, L. C.

1976-01-01

On the night of May 23/24, 1975, a sequence of rocket and balloon experiments was launched from Chilca Base, Peru (12.5 deg S, 76.8 deg W, magnetic dip = - 0.7 deg). Detailed analysis and comparisons of the data yielded the first direct measurement of lower mesospheric response to a galactic X-ray source. This result could only have been determined at the equator, where cosmic ray background effects are minimal. The objective of the experiments was to seek out the equatorial energetic electron belt, sporadically reported to contain fluxes near auroral levels, measure the bremsstrahlung radiation produced by this particle belt, and determine the influence of this radiation on the middle atmosphere. High altitude rocket payloads (Nike Tomahawk 18.170 and 18.171) were launched to probe the thermosphere during and following the anticipated downward drift period. Each carried an on-axis X-ray scintillation detector and Geiger Mueller energetic electron detectors. Magnetometers and lunar sensors were used to determine payload aspect.

Multiscale study of metal nanoparticles

NASA Astrophysics Data System (ADS)

Lee, Byeongchan

Extremely small structures with reduced dimensionality have emerged as a scientific motif for their interesting properties. In particular, metal nanoparticles have been identified as a fundamental material in many catalytic activities; as a consequence, a better understanding of structure-function relationship of nanoparticles has become crucial. The functional analysis of nanoparticles, reactivity for example, requires an accurate method at the electronic structure level, whereas the structural analysis to find energetically stable local minima is beyond the scope of quantum mechanical methods as the computational cost becomes prohibitingly high. The challenge is that the inherent length scale and accuracy associated with any single method hardly covers the broad scale range spanned by both structural and functional analyses. In order to address this, and effectively explore the energetics and reactivity of metal nanoparticles, a hierarchical multiscale modeling is developed, where methodologies of different length scales, i.e. first principles density functional theory, atomistic calculations, and continuum modeling, are utilized in a sequential fashion. This work has focused on identifying the essential information that bridges two different methods so that a successive use of different methods is seamless. The bond characteristics of low coordination systems have been obtained with first principles calculations, and incorporated into the atomistic simulation. This also rectifies the deficiency of conventional interatomic potentials fitted to bulk properties, and improves the accuracy of atomistic calculations for nanoparticles. For the systematic shape selection of nanoparticles, we have improved the Wulff-type construction using a semi-continuum approach, in which atomistic surface energetics and crystallinity of materials are added on to the continuum framework. The developed multiscale modeling scheme is applied to the rational design of platinum nanoparticles in the range of 2.4 nm to 3.1 nm: energetically favorable structures have been determined in terms of semi-continuum binding energy, and the reactivity of the selected nanoparticle has been investigated based on local density of states from first principles calculations. The calculation suggests that the reactivity landscape of particles is more complex than the simple reactivity of clean surfaces, and the reactivity towards a particular reactant can be predicted for a given structure.

Fragmentation of structural energetic materials: implications for performance

NASA Astrophysics Data System (ADS)

Aydelotte, B.; Braithwaite, C. H.; Thadhani, N. N.

2014-05-01

Fragmentation results for structural energetic materials based on intermetallic forming mixtures are reviewed and the implications of the fragment populations are discussed. Cold sprayed Ni+Al and explosively compacted mixtures of Ni+Al+W and Ni+Al+W+Zr powders were fabricated into ring shaped samples and explosively fragmented. Ring velocity was monitored and fragments were soft captured in order to study the fragmentation process. It was determined that the fragments produced by these structural energetic materials are much smaller than those typically produced by ductile metals such as steel or aluminum. This has implications for combustion processes that may occur subsequent to the fragmentation process.

A Diel Flux Balance Model Captures Interactions between Light and Dark Metabolism during Day-Night Cycles in C3 and Crassulacean Acid Metabolism Leaves.

PubMed

Cheung, C Y Maurice; Poolman, Mark G; Fell, David A; Ratcliffe, R George; Sweetlove, Lee J

2014-06-01

Although leaves have to accommodate markedly different metabolic flux patterns in the light and the dark, models of leaf metabolism based on flux-balance analysis (FBA) have so far been confined to consideration of the network under continuous light. An FBA framework is presented that solves the two phases of the diel cycle as a single optimization problem and, thus, provides a more representative model of leaf metabolism. The requirement to support continued export of sugar and amino acids from the leaf during the night and to meet overnight cellular maintenance costs forces the model to set aside stores of both carbon and nitrogen during the day. With only minimal constraints, the model successfully captures many of the known features of C 3 leaf metabolism, including the recently discovered role of citrate synthesis and accumulation in the night as a precursor for the provision of carbon skeletons for amino acid synthesis during the day. The diel FBA model can be applied to other temporal separations, such as that which occurs in Crassulacean acid metabolism (CAM) photosynthesis, allowing a system-level analysis of the energetics of CAM. The diel model predicts that there is no overall energetic advantage to CAM, despite the potential for suppression of photorespiration through CO 2 concentration. Moreover, any savings in enzyme machinery costs through suppression of photorespiration are likely to be offset by the higher flux demand of the CAM cycle. It is concluded that energetic or nitrogen use considerations are unlikely to be evolutionary drivers for CAM photosynthesis. © 2014 American Society of Plant Biologists. All Rights Reserved.

A Diel Flux Balance Model Captures Interactions between Light and Dark Metabolism during Day-Night Cycles in C3 and Crassulacean Acid Metabolism Leaves1[C][W][OPEN

PubMed Central

Cheung, C.Y. Maurice; Poolman, Mark G.; Fell, David. A.; Ratcliffe, R. George; Sweetlove, Lee J.

2014-01-01

Although leaves have to accommodate markedly different metabolic flux patterns in the light and the dark, models of leaf metabolism based on flux-balance analysis (FBA) have so far been confined to consideration of the network under continuous light. An FBA framework is presented that solves the two phases of the diel cycle as a single optimization problem and, thus, provides a more representative model of leaf metabolism. The requirement to support continued export of sugar and amino acids from the leaf during the night and to meet overnight cellular maintenance costs forces the model to set aside stores of both carbon and nitrogen during the day. With only minimal constraints, the model successfully captures many of the known features of C3 leaf metabolism, including the recently discovered role of citrate synthesis and accumulation in the night as a precursor for the provision of carbon skeletons for amino acid synthesis during the day. The diel FBA model can be applied to other temporal separations, such as that which occurs in Crassulacean acid metabolism (CAM) photosynthesis, allowing a system-level analysis of the energetics of CAM. The diel model predicts that there is no overall energetic advantage to CAM, despite the potential for suppression of photorespiration through CO2 concentration. Moreover, any savings in enzyme machinery costs through suppression of photorespiration are likely to be offset by the higher flux demand of the CAM cycle. It is concluded that energetic or nitrogen use considerations are unlikely to be evolutionary drivers for CAM photosynthesis. PMID:24596328

Evaluation of energy expenditure in adult spring Chinook salmon migrating upstream in the Columbia River Basin: an assessment based on sequential proximate analysis

USGS Publications Warehouse

Mesa, M.G.; Magie, C.D.

2006-01-01

The upstream migration of adult anadromous salmonids in the Columbia River Basin (CRB) has been dramatically altered and fish may be experiencing energetically costly delays at dams. To explore this notion, we estimated the energetic costs of migration and reproduction of Yakima River-bound spring Chinook salmon Oncorhynchus tshawytscha using a sequential analysis of their proximate composition (i.e., percent water, fat, protein, and ash). Tissues (muscle, viscera, and gonad) were sampled from fish near the start of their migration (Bonneville Dam), at a mid point (Roza Dam, 510 km upstream from Bonneville Dam) and from fresh carcasses on the spawning grounds (about 100 km above Roza Dam). At Bonneville Dam, the energy reserves of these fish were remarkably high, primarily due to the high percentage of fat in the muscle (18-20%; energy content over 11 kJ g-1). The median travel time for fish from Bonneville to Roza Dam was 27 d and ranged from 18 to 42 d. Fish lost from 6 to 17% of their energy density in muscle, depending on travel time. On average, fish taking a relatively long time for migration between dams used from 5 to 8% more energy from the muscle than faster fish. From the time they passed Bonneville Dam to death, these fish, depending on gender, used 95-99% of their muscle and 73-86% of their viscera lipid stores. Also, both sexes used about 32% of their muscular and very little of their visceral protein stores. However, we were unable to relate energy use and reproductive success to migration history. Our results suggest a possible influence of the CRB hydroelectric system on adult salmonid energetics.

Energetic frustrations in protein folding at residue resolution: a homologous simulation study of Im9 proteins.

PubMed

Sun, Yunxiang; Ming, Dengming

2014-01-01

Energetic frustration is becoming an important topic for understanding the mechanisms of protein folding, which is a long-standing big biological problem usually investigated by the free energy landscape theory. Despite the significant advances in probing the effects of folding frustrations on the overall features of protein folding pathways and folding intermediates, detailed characterizations of folding frustrations at an atomic or residue level are still lacking. In addition, how and to what extent folding frustrations interact with protein topology in determining folding mechanisms remains unclear. In this paper, we tried to understand energetic frustrations in the context of protein topology structures or native-contact networks by comparing the energetic frustrations of five homologous Im9 alpha-helix proteins that share very similar topology structures but have a single hydrophilic-to-hydrophobic mutual mutation. The folding simulations were performed using a coarse-grained Gō-like model, while non-native hydrophobic interactions were introduced as energetic frustrations using a Lennard-Jones potential function. Energetic frustrations were then examined at residue level based on φ-value analyses of the transition state ensemble structures and mapped back to native-contact networks. Our calculations show that energetic frustrations have highly heterogeneous influences on the folding of the four helices of the examined structures depending on the local environment of the frustration centers. Also, the closer the introduced frustration is to the center of the native-contact network, the larger the changes in the protein folding. Our findings add a new dimension to the understanding of protein folding the topology determination in that energetic frustrations works closely with native-contact networks to affect the protein folding.

Degradation of high energetic and insensitive munitions compounds by Fe/Cu bimetal reduction.

PubMed

Koutsospyros, Agamemnon; Pavlov, Julius; Fawcett, Jacqueline; Strickland, David; Smolinski, Benjamin; Braida, Washington

2012-06-15

A reductive technology based on a completely mixed two-phase reactor (bimetallic particles and aqueous stream) was developed for the treatment of aqueous effluents contaminated with nitramines and nitro-substituted energetic materials. Experimental degradation studies were performed using solutions of three high energetics (RDX, HMX, TNT) and three insensitive-munitions components (NTO, NQ, DNAN). The study shows that, on laboratory scale, these energetic compounds are easily degraded in solution by suspensions of bimetallic particles (Fe/Ni and Fe/Cu) prepared by electro-less deposition. The type of bimetal pair (Fe/Cu or Fe/Ni) does not appear to affect the degradation kinetics of RDX, HMX, and TNT. The degradation of all components followed apparent first-order kinetics. The half-lives of all compounds except NTO were under 10 min. Additional parameters affecting the degradation processes were solids loading and initial pH. Copyright © 2012 Elsevier B.V. All rights reserved.

Research on the Electro-explosive Behaviors and the Ignition Performances of Energetic Igniters

NASA Astrophysics Data System (ADS)

Li, Yong; Jia, Xin; Wang, Liu; Zhou, Bin; Shen, Ruiqi

2018-01-01

This article describes the electro-explosive behaviors and the ignition performances of energetic igniters based on the combination of polysilicon film with Al/CuO nanoenergetic multilayer films (nEMFs).The ultra-high-speed framing camera images show that melting first occurs at the V-type angles and then expands to the entire bridge. The Al/CuO nEMF is heated and fired from below, forced to form lots of flyers with different sizes, ejected with the expansion of polysilicon plasma, and reacts exothermically to release a large quantity of energy. Furthermore, temperature diagnosis results demonstrate higher temperature products of energetic igniters. Ignition experiment at a standoff of 1.5 mm results show that the average firing voltage and the variance of energetic igniters are 28.50 V and 0.96, whereas those of polysilicon igniters are 32.05 V and 1.94.

A model of impulsive acceleration and transport of energetic particles in Mercury's magnetosphere

NASA Technical Reports Server (NTRS)

Baker, D. N.; Simpson, J. A.; Eraker, J. H.

1986-01-01

A qualitative model of substorm processes in the Mercury magnetosphere is presented based on Mariner 10 observations obtained in 1974-1975. The model is predicated on close analogies observed with the terrestrial case. Particular emphasis is given to energetic particle phenomena as observed by Mariner on March 29, 1974. The suggestion is supported that energetic particles up to about 500 keV are produced by strong induced electric fields at 3 to about 6 Mercury radii in the Hermean tail in association with substorm neutral line formation. The bursts of energetic particles produced are, in this model, subsequently confined on closed field lines near Mercury and drift adiabatically on quasi-trapped orbits for many tens of seconds. Such gradient and curvature drift of the particles can explain prominent periodicities of 5-10 s seen in the Mariner for greater than 170-keV electron flux profiles.

Solar-Heliospheric-Interstellar Cosmic Ray Tour with the NASA Virtual Energetic Particle Observatory and the Space Physics Data Facility

NASA Astrophysics Data System (ADS)

Cooper, John F.; Papitashvili, Natalia E.; Johnson, Rita C.; Lal, Nand; McGuire, Robert E.

2015-04-01

NASA now has a large collection of solar, heliospheric, and local interstellar (Voyager 1) cosmic ray particle data sets that can be accessed through the data system services of the NASA Virtual Energetic Particle Observatory (VEPO) in collaboration with the NASA Space Physics Data Facility SPDF), respectively led by the first and last authors. The VEPO services were developed to enhance the long-existing OMNIWeb solar wind and energetic particle services of SPDF for on-line browse, correlative, and statistical analysis of NASA and ESA mission fields, plasma, and energetic particle data. In this presentation we take of tour through VEPO and SPDF of SEP reservoir events, the outer heliosphere earlier surveyed by the Pioneer, Voyager, and Ulysses spacecraft and now being probed by New Horizons, and the heliosheath-heliopause-interstellar regions now being explored by the Voyagers and IBEX. Implications of the latter measurements are also considered for the flux spectra of low to high energy cosmic rays in interstellar space.

Energetic neutral atoms from a trans-Europa gas torus at Jupiter.

PubMed

Mauk, B H; Mitchell, D G; Krimigis, S M; Roelof, E C; Paranicas, C P

2003-02-27

The space environments--or magnetospheres--of magnetized planets emit copious quantities of energetic neutral atoms (ENAs) at energies between tens of electron volts to hundreds of kiloelectron volts (keV). These energetic atoms result from charge exchange between magnetically trapped energetic ions and cold neutral atoms, and they carry significant amounts of energy and mass from the magnetospheres. Imaging their distribution allows us to investigate the structure of planetary magnetospheres. Here we report the analysis of 50-80 keV ENA images of Jupiter's magnetosphere, where two distinct emission regions dominate: the upper atmosphere of Jupiter itself, and a torus of emission residing just outside the orbit of Jupiter's satellite Europa. The trans-Europa component shows that, unexpectedly, Europa generates a gas cloud comparable in gas content to that associated with the volcanic moon Io. The quantity of gas found indicates that Europa has a much greater impact than hitherto believed on the structure of, and the energy flow within, Jupiter's magnetosphere.

Intrinsic Thermodynamics and Structure Correlation of Benzenesulfonamides with a Pyrimidine Moiety Binding to Carbonic Anhydrases I, II, VII, XII, and XIII

PubMed Central

Kišonaitė, Miglė; Zubrienė, Asta; Čapkauskaitė, Edita; Smirnov, Alexey; Smirnovienė, Joana; Kairys, Visvaldas; Michailovienė, Vilma; Manakova, Elena; Gražulis, Saulius; Matulis, Daumantas

2014-01-01

The early stage of drug discovery is often based on selecting the highest affinity lead compound. To this end the structural and energetic characterization of the binding reaction is important. The binding energetics can be resolved into enthalpic and entropic contributions to the binding Gibbs free energy. Most compound binding reactions are coupled to the absorption or release of protons by the protein or the compound. A distinction between the observed and intrinsic parameters of the binding energetics requires the dissection of the protonation/deprotonation processes. Since only the intrinsic parameters can be correlated with molecular structural perturbations associated with complex formation, it is these parameters that are required for rational drug design. Carbonic anhydrase (CA) isoforms are important therapeutic targets to treat a range of disorders including glaucoma, obesity, epilepsy, and cancer. For effective treatment isoform-specific inhibitors are needed. In this work we investigated the binding and protonation energetics of sixteen [(2-pyrimidinylthio)acetyl]benzenesulfonamide CA inhibitors using isothermal titration calorimetry and fluorescent thermal shift assay. The compounds were built by combining four sulfonamide headgroups with four tailgroups yielding 16 compounds. Their intrinsic binding thermodynamics showed the limitations of the functional group energetic additivity approach used in fragment-based drug design, especially at the level of enthalpies and entropies of binding. Combined with high resolution crystal structural data correlations were drawn between the chemical functional groups on selected inhibitors and intrinsic thermodynamic parameters of CA-inhibitor complex formation. PMID:25493428

Use of /sup 3/He/sup + +/ ICRF minority heating to simulate alpha particle heating

DOEpatents

Post, D.E. Jr.; Hwang, D.Q.; Hovey, J.

1983-11-16

It is an object of the present invention to provide a better understanding of alpha particle behavior in a magnetically confined, energetic plasma. Another object of the present invention is to provide an improved means and method for studying and measuring the energy distribution of heated alpha particles in a confined plasma. Yet another object of the present invention is to permit detailed analysis of energetic alpha particle behavior in a magnetically confined plasma for use in near term fusion reactor experiments. A still further object of the present invention is to simulate energetic alpha particle behavior in a deuterium-tritium plasma confined in a fusion reactor without producing the neutron activation associated with the thus produced alpha particles.

Broadband Study of GRB 091127: A Sub-energetic Burst at Higher Redshift?

NASA Astrophysics Data System (ADS)

Troja, E.; Sakamoto, T.; Guidorzi, C.; Norris, J. P.; Panaitescu, A.; Kobayashi, S.; Omodei, N.; Brown, J. C.; Burrows, D. N.; Evans, P. A.; Gehrels, N.; Marshall, F. E.; Mawson, N.; Melandri, A.; Mundell, C. G.; Oates, S. R.; Pal'shin, V.; Preece, R. D.; Racusin, J. L.; Steele, I. A.; Tanvir, N. R.; Vasileiou, V.; Wilson-Hodge, C.; Yamaoka, K.

2012-12-01

GRB 091127 is a bright gamma-ray burst (GRB) detected by Swift at a redshift z = 0.49 and associated with SN 2009nz. We present the broadband analysis of the GRB prompt and afterglow emission and study its high-energy properties in the context of the GRB/SN association. While the high luminosity of the prompt emission and standard afterglow behavior are typical of cosmological long GRBs, its low-energy release (E γ < 3 × 1049 erg), soft spectrum, and unusual spectral lag connect this GRB to the class of sub-energetic bursts. We discuss the suppression of high-energy emission in this burst, and investigate whether this behavior could be connected with the sub-energetic nature of the explosion.

In-Flight Calibration of the Energetic Gamma-Ray Experiment Telescope (EGRET) on the Compton Gamma-Ray Observatory

NASA Technical Reports Server (NTRS)

Esposito, J. A.; Bertsch, D. L.; Chen, A. W.; Dingus, B. L.; Fichtel, C. E.; Hartman, R. C.; Hunter, S. D.; Kanbach, G.; Kniffen, D. A.; Lin, Y. C.;

Energetic basis on interactions between ferredoxin and ferredoxin NADP{sup +} reductase at varying physiological conditions

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

Kinoshita, Misaki; Kim, Ju Yaen; Kume, Satoshi

In spite of a number of studies to characterize ferredoxin (Fd):ferredoxin NADP{sup +} reductase (FNR) interactions at limited conditions, detailed energetic investigation on how these proteins interact under near physiological conditions and its linkage to FNR activity are still lacking. We herein performed systematic Fd:FNR binding thermodynamics using isothermal titration calorimetry (ITC) at distinct pH (6.0 and 8.0), NaCl concentrations (0–200 mM), and temperatures (19–28 °C) for mimicking physiological conditions in chloroplasts. Energetically unfavorable endothermic enthalpy changes were accompanied by Fd:FNR complexation at all conditions. This energetic cost was compensated by favorable entropy changes, balanced by conformational and hydrational entropy. Increases inmore » the NaCl concentration and pH weakened interprotein affinity due to the less contribution of favorable entropy change regardless of energetic gains from enthalpy changes, suggesting that entropy drove complexation and modulated affinity. Effects of temperature on binding thermodynamics were much smaller than those of pH and NaCl. NaCl concentration and pH-dependent enthalpy and heat capacity changes provided clues for distinct binding modes. Moreover, decreases in the enthalpy level in the Hammond's postulate-based energy landscape implicated kinetic advantages for FNR activity. All these energetic interplays were comprehensively demonstrated by the driving force plot with the enthalpy-entropy compensation which may serve as an energetic buffer against outer stresses. We propose that high affinity at pH 6.0 may be beneficial for protection from proteolysis of Fd and FNR in rest states, and moderate affinity at pH 8.0 and proper NaCl concentrations with smaller endothermic enthalpy changes may contribute to increase FNR activity. - Highlights: • Energetics of Fd:FNR binding were examined by considering physiological conditions. • NaCl and pH affect energetically Fd:FNR binding with minimal effects of temperature. • Enthalpy and heat capacity may modulate binding kinetics and modes for FNR activity. • Entropy drives complexation by overcoming unfavorable enthalpy and tunes affinity. • Driving force plot reveals condition-dependent energetic interplays for complexation.« less

Rapid activity prediction of HIV-1 integrase inhibitors: harnessing docking energetic components for empirical scoring by chemometric and artificial neural network approaches

NASA Astrophysics Data System (ADS)

Thangsunan, Patcharapong; Kittiwachana, Sila; Meepowpan, Puttinan; Kungwan, Nawee; Prangkio, Panchika; Hannongbua, Supa; Suree, Nuttee

2016-06-01

Improving performance of scoring functions for drug docking simulations is a challenging task in the modern discovery pipeline. Among various ways to enhance the efficiency of scoring function, tuning of energetic component approach is an attractive option that provides better predictions. Herein we present the first development of rapid and simple tuning models for predicting and scoring inhibitory activity of investigated ligands docked into catalytic core domain structures of HIV-1 integrase (IN) enzyme. We developed the models using all energetic terms obtained from flexible ligand-rigid receptor dockings by AutoDock4, followed by a data analysis using either partial least squares (PLS) or self-organizing maps (SOMs). The models were established using 66 and 64 ligands of mercaptobenzenesulfonamides for the PLS-based and the SOMs-based inhibitory activity predictions, respectively. The models were then evaluated for their predictability quality using closely related test compounds, as well as five different unrelated inhibitor test sets. Weighting constants for each energy term were also optimized, thus customizing the scoring function for this specific target protein. Root-mean-square error (RMSE) values between the predicted and the experimental inhibitory activities were determined to be <1 (i.e. within a magnitude of a single log scale of actual IC50 values). Hence, we propose that, as a pre-functional assay screening step, AutoDock4 docking in combination with these subsequent rapid weighted energy tuning methods via PLS and SOMs analyses is a viable approach to predict the potential inhibitory activity and to discriminate among small drug-like molecules to target a specific protein of interest.

Exploring the synthesis and characterization of nanoenergetic materials from sol-gel chemistry

NASA Astrophysics Data System (ADS)

Walker, Jeremy D.

Nanoenergetic composite materials have been synthesized by a sol-gel chemical process where the addition of a weak base molecule induces the gelation of a hydrated metal salt solution. A proposed 'proton scavenging' mechanism, where a weak base molecule extracts a proton from the coordination sphere of the hydrated iron (III) complex in the gelation process to form iron (III) oxide/hydroxide, FeIIIxOyHz, has been confirmed for the weak base propylene oxide (PO), a 1,2 epoxide, as well as for the weak bases tetrahydrofuran (THF), a 1,4 epoxide, and pyridine, a heterocyclic nitrogen-containing compound. Gelation mechanisms for the formation of FeIIIxOyHz from THF and pyridine have been presented and confirmed through pH, XPS, and IR studies. THF follows a similar mechanism as PO, where the epoxide extracts a proton from the coordination sphere of the hydrated iron complex forming a protonated epoxide, which then undergoes irreversible ring-opening after reaction with a nucleophile in solution. Pyridine also extracts a proton from the hydrated metal complex, however, the stable six-membered molecule has low associated ring strain and does not endure ring-opening. Energetic properties for the Fe2O3/Al and RuO 2/Al sol-gel synthesized systems are also presented. Sol-gel chemistry synthesizes x-ray amorphous oxide matrices which contain substantial quantities of residual water and organic species. The iron (III) matrix, formed from the addition of a weak base epoxide molecule to a hydrated iron (III) nitrate solution, consists of stoichiometric Fe2O3, FeO(OH), and Fe(OH)3 and can only definitely be described as of Fe IIIxOyHz. XPS characterization of the metal oxide matrix synthesized from the addition of the weak base propylene oxide to a hydrated ruthenium (III) chloride solution corresponds to that of hydrous ruthenium (IV) oxide. Fe2O3/Al energetic systems were synthesized from the epoxides PO, trimethylene oxide (TMO) and 3,3 dimethyl oxetane (DMO). Energetic systems formed from each epoxide were each synthesized with different components, including: varying concentrations of nano-scale Al, micron Al, and carbon nanotubes. Surface area analysis of the synthesized matrices shows a direct correlation between the surface area of the iron (III) oxide matrix and the quantified exothermic heat of reaction of the energetic material due to the magnitude of the interfacial surface area contact between the iron (III) oxide matrix and the aluminum particles. The Fe2O3(PO)/Al systems possess the highest heat of reaction values due to the oxide surface area available for contact with the aluminum particles. Also, within systems, 1:1 Fe:nano Al samples possess the highest heat of reaction. Samples with nano-scale Al particles start reaction at 430°C, before the melting point of Al, whereas samples containing micron-Al do not react until ˜800°C, after the melting point of Al. The RuO2/Al energetic systems behave differently dependent on the atmosphere the sample is heated. Heating the RuO2/Al samples in an inert atmosphere results in the complete reduction of the ruthenium oxide matrix to Ru(0) before reaction with the aluminum particles. This results in the exothermic formation of RuxAly intermetallics, with the stoichiometry dependent on the initial Ru:Al concentration. However, heating the samples in an oxygen-rich atmosphere results in an exothermic reaction between RuO2 and Al. Post-reaction analysis of these samples reveals the sole existence of ruthenium (IV) oxide as the exothermic reaction vaporizes the aluminum particles.

Rising Energetic Cost of Walking Predicts Gait Speed Decline With Aging.

PubMed

Schrack, Jennifer A; Zipunnikov, Vadim; Simonsick, Eleanor M; Studenski, Stephanie; Ferrucci, Luigi

2016-07-01

Slow gait is a robust biomarker of health and a predictor of functional decline and death in older adults, yet factors contributing to the decline in gait speed with aging are not well understood. Previous research suggests that the energetic cost of walking at preferred speed is inversely associated with gait speed, but whether individuals with a rising energetic cost of walking experience a steeper rate of gait speed decline has not been investigated. In participants of the Baltimore Longitudinal Study of Aging, the energetic cost of overground walking at preferred speed (mL/kg/m) was assessed between 2007 and 2014 using a portable indirect calorimeter. The longitudinal association between the energetic cost of walking and usual gait speed over 6 meters (m/s) was assessed with multivariate linear regression models, and the risk of slow gait (<1.0 m/s) was analyzed using Cox proportional hazards models. The study population consisted of 457 participants aged 40 and older who contributed 1,121 person-visits to the analysis. In fully adjusted models, increases in the energetic cost of walking predicted the rate of gait speed decline in those older than 65 years (β = -0.008 m/s, p < .001). Moreover, those with a higher energetic cost of walking (>0.17mL/kg/m) had a 57% greater risk of developing slow gait compared with a normal energetic cost of walking (≤0.17mL/kg/m; adjusted hazard ratio = 1.57, 95% confidence interval: 1.01-2.46). These findings suggest that strategies to maintain walking efficiency hold significant implications for maintaining mobility in late life. Efforts to curb threats to walking efficiency should focus on therapies to treat gait and balance impairments, and reduce clinical disease burden. © The Author 2016. Published by Oxford University Press on behalf of The Gerontological Society of America. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Environmentally Responsible Microbiological Production of Energetic Ingredients

DTIC Science & Technology

2007-11-01

effort was to develop an environmentally benign and economical microbial process for nitro-energetics production . The specific targets of this method...microbial production of nitro-based EM. As the processes and compounds of choice, RDX/HMX (nitramine) generation was selected. Microorganisms capable of...Current synthetic methods for the production of RDX and HMX utilize hexamine as the precursor. Hexamine is an industrial chemical available on a large

Integrated Science Investigation of the Sun (ISIS): Design of the Energetic Particle Investigation

NASA Technical Reports Server (NTRS)

McComas, D. J.; Alexander, N.; Angold, N.; Bale, S.; Beebe, C.; Birdwell, B.; Boyle, M.; Burgum, J. M.; Burnham, J. A.; Christian, E. R.;

Integrated Science Investigation of the Sun (ISIS): Design of the Energetic Particle Investigation

NASA Astrophysics Data System (ADS)

McComas, D. J.; Alexander, N.; Angold, N.; Bale, S.; Beebe, C.; Birdwell, B.; Boyle, M.; Burgum, J. M.; Burnham, J. A.; Christian, E. R.; Cook, W. R.; Cooper, S. A.; Cummings, A. C.; Davis, A. J.; Desai, M. I.; Dickinson, J.; Dirks, G.; Do, D. H.; Fox, N.; Giacalone, J.; Gold, R. E.; Gurnee, R. S.; Hayes, J. R.; Hill, M. E.; Kasper, J. C.; Kecman, B.; Klemic, J.; Krimigis, S. M.; Labrador, A. W.; Layman, R. S.; Leske, R. A.; Livi, S.; Matthaeus, W. H.; McNutt, R. L.; Mewaldt, R. A.; Mitchell, D. G.; Nelson, K. S.; Parker, C.; Rankin, J. S.; Roelof, E. C.; Schwadron, N. A.; Seifert, H.; Shuman, S.; Stokes, M. R.; Stone, E. C.; Vandegriff, J. D.; Velli, M.; von Rosenvinge, T. T.; Weidner, S. E.; Wiedenbeck, M. E.; Wilson, P.

2016-12-01

The Integrated Science Investigation of the Sun (ISIS) is a complete science investigation on the Solar Probe Plus (SPP) mission, which flies to within nine solar radii of the Sun's surface. ISIS comprises a two-instrument suite to measure energetic particles over a very broad energy range, as well as coordinated management, science operations, data processing, and scientific analysis. Together, ISIS observations allow us to explore the mechanisms of energetic particles dynamics, including their: (1) Origins—defining the seed populations and physical conditions necessary for energetic particle acceleration; (2) Acceleration—determining the roles of shocks, reconnection, waves, and turbulence in accelerating energetic particles; and (3) Transport—revealing how energetic particles propagate from the corona out into the heliosphere. The two ISIS Energetic Particle Instruments measure lower (EPI-Lo) and higher (EPI-Hi) energy particles. EPI-Lo measures ions and ion composition from ˜20 keV/nucleon-15 MeV total energy and electrons from ˜25-1000 keV. EPI-Hi measures ions from ˜1-200 MeV/nucleon and electrons from ˜0.5-6 MeV. EPI-Lo comprises 80 tiny apertures with fields-of-view (FOVs) that sample over nearly a complete hemisphere, while EPI-Hi combines three telescopes that together provide five large-FOV apertures. ISIS observes continuously inside of 0.25 AU with a high data collection rate and burst data (EPI-Lo) coordinated with the rest of the SPP payload; outside of 0.25 AU, ISIS runs in low-rate science mode whenever feasible to capture as complete a record as possible of the solar energetic particle environment and provide calibration and continuity for measurements closer in to the Sun. The ISIS Science Operations Center plans and executes commanding, receives and analyzes all ISIS data, and coordinates science observations and analyses with the rest of the SPP science investigations. Together, ISIS' unique observations on SPP will enable the discovery, untangling, and understanding of the important physical processes that govern energetic particles in the innermost regions of our heliosphere, for the first time. This paper summarizes the ISIS investigation at the time of the SPP mission Preliminary Design Review in January 2014.

Easy methods to study the smart energetic TNT/CL-20 co-crystal.

PubMed

Li, Huarong; Shu, Yuanjie; Gao, Shijie; Chen, Ling; Ma, Qing; Ju, Xuehai

2013-11-01

2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) is a high-energy nitramine explosive with high mechanical sensitivity. 2,4,6-trinitrotoluene (TNT) is insensitive but by no means a high performance explosive. To reveal the significant importance and smart-material functionality of the energetic-energetic co-crystals, the stability, mechanical and explosive properties TNT/CL-20 co-crystal, TNT crystal and CL-20 crystal were studied. Non-hydrogen bonded non-covalent interactions govern the structures of energetic-energetic co-crystals. However, it is very difficult to accurately calculate the non-covalent intermolecular interaction energies. In this paper, the local conformation and the intricate non-covalent interactions were effectively mapped and analyzed from the electron density (ρ) and its derivatives. The results show that the two components TNT and CL-20 are connected mainly by nitro-aromatic interactions, and nitro-nitro interactions. The steric interactions in TNT/CL-20 could not be confronted with the attractive interactions. Moreover, the scatter graph of TNT crystal reveals the reason why TNT is brittle. The detailed electrostatic potential analysis predicted that the detonation velocities (D) and impact sensitivity for the compounds both increase in the sequence of CL-20 > TNT/CL-20 co-crystal > TNT. Additionally, TNT/CL-20 co-crystal has better malleability than its pure components. This demonstrates the capacity and the feasibility of realizing explosive smart materials by co-crystallization, even if strong hydrogen bonding schemes are generally lacking in energetic materials.

Diffusive transport of energetic electrons in the solar corona: X-ray and radio diagnostics

NASA Astrophysics Data System (ADS)

Musset, S.; Kontar, E. P.; Vilmer, N.

2018-02-01

Context. Imaging spectroscopy in X-rays with RHESSI provides the possibility to investigate the spatial evolution of X-ray emitting electron distribution and therefore, to study transport effects on energetic electrons during solar flares. Aims: We study the energy dependence of the scattering mean free path of energetic electrons in the solar corona. Methods: We used imaging spectroscopy with RHESSI to study the evolution of energetic electrons distribution in various parts of the magnetic loop during the 2004 May 21 flare. We compared these observations with the radio observations of the gyrosynchrotron radiation of the same flare and with the predictions of a diffusive transport model. Results: X-ray analysis shows a trapping of energetic electrons in the corona and a spectral hardening of the energetic electron distribution between the top of the loop and the footpoints. Coronal trapping of electrons is stronger for radio-emitting electrons than for X-ray-emitting electrons. These observations can be explained by a diffusive transport model. Conclusions: We show that the combination of X-ray and radio diagnostics is a powerful tool to study electron transport in the solar corona in different energy domains. We show that the diffusive transport model can explain our observations, and in the range 25-500 keV, the scattering mean free path of electrons decreases with electron energy. We can estimate for the first time the scattering mean free path dependence on energy in the corona.

The implementation and data analysis of an interferometer for intense short pulse laser experiments

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

Park, Jaebum; Baldis, Hector A.; Chen, Hui

We present an interferometry setup and the detailed fringe analysis method for intense short pulse (SP) laser experiments. The interferometry scheme was refined through multiple campaigns to investigate the effects of pre-plasmas on energetic electrons at the Jupiter Laser Facility at Lawrence Livermore National Laboratory. The interferometer used a frequency doubled (more » $${\\it\\lambda}=0.527~{\\rm\\mu}\\text{m}$$) 0.5 ps long optical probe beam to measure the pre-plasma density, an invaluable parameter to better understand how varying pre-plasma conditions affect the characteristics of the energetic electrons. The hardware of the diagnostic, data analysis and example data are presented. Here, the diagnostic setup and the analysis procedure can be employed for any other SP laser experiments and interferograms, respectively.« less

The implementation and data analysis of an interferometer for intense short pulse laser experiments

DOE PAGES

Park, Jaebum; Baldis, Hector A.; Chen, Hui

2016-08-03

We present an interferometry setup and the detailed fringe analysis method for intense short pulse (SP) laser experiments. The interferometry scheme was refined through multiple campaigns to investigate the effects of pre-plasmas on energetic electrons at the Jupiter Laser Facility at Lawrence Livermore National Laboratory. The interferometer used a frequency doubled (more » $${\\it\\lambda}=0.527~{\\rm\\mu}\\text{m}$$) 0.5 ps long optical probe beam to measure the pre-plasma density, an invaluable parameter to better understand how varying pre-plasma conditions affect the characteristics of the energetic electrons. The hardware of the diagnostic, data analysis and example data are presented. Here, the diagnostic setup and the analysis procedure can be employed for any other SP laser experiments and interferograms, respectively.« less

2016 Energetic Materials Gordon Research Conference and Gordon Research Seminar Research Area 7: Chemical Sciences 7.0 Chemical Sciences (Dr. James K. Parker)

DTIC Science & Technology

2016-08-10

thermal decomposition and mechanical damage of energetics. The program for the meeting included nine oral presentation sessions. Discussion leaders...USA) 7:30 pm - 7:35 pm Introduction by Discussion Leader 7:35 pm - 7:50 pm Vincent Baijot (Laboratory for Analysis and Architecture of Systems , CNRS...were synthesis of new materials, performance, advanced diagnostics, experimental techniques, theoretical approaches, and computational models for

Synthesis of Bis(1-Methyl-3-Propyl-4-Nitro)imidazolium Dodecahydrododecaborate and Bis(1-Methyl-3-Propyl-5-Nitro)imidazolium Dodecahydrododecaborate Salts: A New Class of Energetic Fuels

DTIC Science & Technology

2013-02-01

AND ENGINEERING CENTER Munitions Engineering Technology Center Picatinny Arsenal, New Jersey The views, opinions, and/or...ORGANIZATION NAME(S) AND ADDRESS(ES) U.S. Army ARDEC, METC Energetics, Warheads & Manufacturing Technology Directorate (RDAR-MEE-W) Picatinny Arsenal, NJ...crystal x-ray diffraction, Fourier transform infrared ( FTIR ), melting points, and densities - are provided along with thermal gravimetric analysis of

Complexes of oligo(poly)nucleotides with structural anomalies

NASA Astrophysics Data System (ADS)

Dolinnaya, N. G.; Gryaznova, O. I.

1989-08-01

The results of studies on the structure and properties of DNA-RNA hybrids and complexes of oligo(poly)nucleotides containing non-canonical base pairs or unpaired bases both within and at the ends of the double helix are surveyed. The methods used in the study of such systems are briefly characterised: X-ray diffraction analysis, NMR and UV spectroscopy, circular dichroism, scanning microcalorimetry, etc. A comparative analysis of the influence of the non-canonical pairs on the structure and the energetic and kinetic parameters of the formation and dissociation of the oligonucleotide complexes has been carried out. The question of the stability of the non-canonical pairs as a function of their nature and position in the double helix is considered. The mechanisms of the formation of the hydrogen bonds between the bases of non-complementary pairs are discussed. The bibliography includes 171 references.

An all-atom structure-based potential for proteins: bridging minimal models with all-atom empirical forcefields.

PubMed

Whitford, Paul C; Noel, Jeffrey K; Gosavi, Shachi; Schug, Alexander; Sanbonmatsu, Kevin Y; Onuchic, José N

2009-05-01

Protein dynamics take place on many time and length scales. Coarse-grained structure-based (Go) models utilize the funneled energy landscape theory of protein folding to provide an understanding of both long time and long length scale dynamics. All-atom empirical forcefields with explicit solvent can elucidate our understanding of short time dynamics with high energetic and structural resolution. Thus, structure-based models with atomic details included can be used to bridge our understanding between these two approaches. We report on the robustness of folding mechanisms in one such all-atom model. Results for the B domain of Protein A, the SH3 domain of C-Src Kinase, and Chymotrypsin Inhibitor 2 are reported. The interplay between side chain packing and backbone folding is explored. We also compare this model to a C(alpha) structure-based model and an all-atom empirical forcefield. Key findings include: (1) backbone collapse is accompanied by partial side chain packing in a cooperative transition and residual side chain packing occurs gradually with decreasing temperature, (2) folding mechanisms are robust to variations of the energetic parameters, (3) protein folding free-energy barriers can be manipulated through parametric modifications, (4) the global folding mechanisms in a C(alpha) model and the all-atom model agree, although differences can be attributed to energetic heterogeneity in the all-atom model, and (5) proline residues have significant effects on folding mechanisms, independent of isomerization effects. Because this structure-based model has atomic resolution, this work lays the foundation for future studies to probe the contributions of specific energetic factors on protein folding and function.

An All-atom Structure-Based Potential for Proteins: Bridging Minimal Models with All-atom Empirical Forcefields

PubMed Central

Whitford, Paul C.; Noel, Jeffrey K.; Gosavi, Shachi; Schug, Alexander; Sanbonmatsu, Kevin Y.; Onuchic, José N.

2012-01-01

Protein dynamics take place on many time and length scales. Coarse-grained structure-based (Gō) models utilize the funneled energy landscape theory of protein folding to provide an understanding of both long time and long length scale dynamics. All-atom empirical forcefields with explicit solvent can elucidate our understanding of short time dynamics with high energetic and structural resolution. Thus, structure-based models with atomic details included can be used to bridge our understanding between these two approaches. We report on the robustness of folding mechanisms in one such all-atom model. Results for the B domain of Protein A, the SH3 domain of C-Src Kinase and Chymotrypsin Inhibitor 2 are reported. The interplay between side chain packing and backbone folding is explored. We also compare this model to a Cα structure-based model and an all-atom empirical forcefield. Key findings include 1) backbone collapse is accompanied by partial side chain packing in a cooperative transition and residual side chain packing occurs gradually with decreasing temperature 2) folding mechanisms are robust to variations of the energetic parameters 3) protein folding free energy barriers can be manipulated through parametric modifications 4) the global folding mechanisms in a Cα model and the all-atom model agree, although differences can be attributed to energetic heterogeneity in the all-atom model 5) proline residues have significant effects on folding mechanisms, independent of isomerization effects. Since this structure-based model has atomic resolution, this work lays the foundation for future studies to probe the contributions of specific energetic factors on protein folding and function. PMID:18837035

Advances in aluminum powder usage as an energetic material and applications for rocket propellant

NASA Astrophysics Data System (ADS)

Sadeghipour, S.; Ghaderian, J.; Wahid, M. A.

2012-06-01

Energetic materials have been widely used for military purposes. Continuous research programs are performing in the world for the development of the new materials with higher and improved performance comparing with the available ones in order to fulfill the needs of the military in future. Different sizes of aluminum powders are employed to produce composite rocket propellants with the bases of Ammonium Perchlorate (AP) and Hydroxyl-Terminated-Polybutadiene (HTPB) as oxidizer and binder respectively. This paper concentrates on recent advances in using aluminum as an energetic material and the properties and characteristics pertaining to its combustion. Nano-sized aluminum as one of the most attractable particles in propellants is discussed particularly.

Metabolic dynamics in skeletal muscle during acute reduction in blood flow and oxygen supply to mitochondria: in-silico studies using a multi-scale, top-down integrated model.

PubMed

Dash, Ranjan K; Li, Yanjun; Kim, Jaeyeon; Beard, Daniel A; Saidel, Gerald M; Cabrera, Marco E

2008-09-09

Control mechanisms of cellular metabolism and energetics in skeletal muscle that may become evident in response to physiological stresses such as reduction in blood flow and oxygen supply to mitochondria can be quantitatively understood using a multi-scale computational model. The analysis of dynamic responses from such a model can provide insights into mechanisms of metabolic regulation that may not be evident from experimental studies. For the purpose, a physiologically-based, multi-scale computational model of skeletal muscle cellular metabolism and energetics was developed to describe dynamic responses of key chemical species and reaction fluxes to muscle ischemia. The model, which incorporates key transport and metabolic processes and subcellular compartmentalization, is based on dynamic mass balances of 30 chemical species in both capillary blood and tissue cells (cytosol and mitochondria) domains. The reaction fluxes in cytosol and mitochondria are expressed in terms of a general phenomenological Michaelis-Menten equation involving the compartmentalized energy controller ratios ATP/ADP and NADH/NAD(+). The unknown transport and reaction parameters in the model are estimated simultaneously by minimizing the differences between available in vivo experimental data on muscle ischemia and corresponding model outputs in coupled with the resting linear flux balance constraints using a robust, nonlinear, constrained-based, reduced gradient optimization algorithm. With the optimal parameter values, the model is able to simulate dynamic responses to reduced blood flow and oxygen supply to mitochondria associated with muscle ischemia of several key metabolite concentrations and metabolic fluxes in the subcellular cytosolic and mitochondrial compartments, some that can be measured and others that can not be measured with the current experimental techniques. The model can be applied to test complex hypotheses involving dynamic regulation of cellular metabolism and energetics in skeletal muscle during physiological stresses such as ischemia, hypoxia, and exercise.

Model of whooping crane energetics as foundation for development of a method to assess potential take during migration

USGS Publications Warehouse

Pearse, Aaron T.; Selbo, Sarena M.

2012-01-01

A whooping crane energetic model was developed as a component of a larger effort to ascertain potential take, as defined by the Endangered Species Act, of whooping cranes from proposed development of wind-energy infrastructure in the Great Plains of North America. The primary objectives of this energetic model were to (1) predict extra flight energy that whooping cranes may require to find suitable migration stopover sites if they are unable to use a primary site; and (2) express energy expended as additional time required to replenish lipid reserves used to fuel flight. The energetic model is based on three elements related to energy: expenditure of energy, intake of energy, and constraints to energy intake. The energetic model estimates each element and recognizes interactions among them. This framework will be most useful when integrated into a migration model that predicts incidence of avoidance of wind towers by whooping cranes and distances they might fly to find alternative stopover habitat. This report details work conducted in accordance with the U.S. Geological Survey and U.S. Fish and Wildlife Service Quick Response Program funded in fiscal year 2011 and will serve as a final report.

Broadband Study of GRB 091127: A Sub-Energetic Burst at Higher Redshift?

DOE PAGES

Troja, E.; Sakamoto, T.; Guidorzi, C.; ...

2012-11-21

GRB 091127 is a bright gamma-ray burst (GRB) detected by Swift at a redshift z = 0.49 and associated with SN 2009nz. In this paper, we present the broadband analysis of the GRB prompt and afterglow emission and study its high-energy properties in the context of the GRB/SN association. While the high luminosity of the prompt emission and standard afterglow behavior are typical of cosmological long GRBs, its low-energy release (E γ < 3 x 10 49 erg), soft spectrum, and unusual spectral lag connect this GRB to the class of sub-energetic bursts. Finally, we discuss the suppression of high-energymore » emission in this burst, and investigate whether this behavior could be connected with the sub-energetic nature of the explosion.« less

Using Wave and Energetic Particle Observation on Juno to Investigate Low Altitude Magnetospheric Process on Jupiter.

NASA Astrophysics Data System (ADS)

Thorne, R. M.; Li, W.; Ma, Q.; Zhang, X.

2017-12-01

The Juno spacecraft has now made several passes across the polar regions and low altitude equatorial region in the Jovian upper atmosphere. Here we report on a recent analysis of unique Landau resonant wave-particle interactions between low frequency waves and energetic particles which leads to characteristic butterfly distributions in the sub-auroral upper atmosphere of Jupiter. We also report on the characteristics of diffuse auroral precipitation observed by the JEDI and JADE energetic particle detectors equatorward of the main auroral oval, and relate this to remote sensing of the Jovian aurora by the UVS instrument on Juno. The loss cone distributions, measured by the JEDI particle detector, have also been used to investigate the spatial distribution of low altitude anomalies in the Jovian magnetic field.

Demonstration of Wavelet Techniques in the Spectral Analysis of Bypass Transition Data

NASA Technical Reports Server (NTRS)

Lewalle, Jacques; Ashpis, David E.; Sohn, Ki-Hyeon

1997-01-01

A number of wavelet-based techniques for the analysis of experimental data are developed and illustrated. A multiscale analysis based on the Mexican hat wavelet is demonstrated as a tool for acquiring physical and quantitative information not obtainable by standard signal analysis methods. Experimental data for the analysis came from simultaneous hot-wire velocity traces in a bypass transition of the boundary layer on a heated flat plate. A pair of traces (two components of velocity) at one location was excerpted. A number of ensemble and conditional statistics related to dominant time scales for energy and momentum transport were calculated. The analysis revealed a lack of energy-dominant time scales inside turbulent spots but identified transport-dominant scales inside spots that account for the largest part of the Reynolds stress. Momentum transport was much more intermittent than were energetic fluctuations. This work is the first step in a continuing study of the spatial evolution of these scale-related statistics, the goal being to apply the multiscale analysis results to improve the modeling of transitional and turbulent industrial flows.

Integration and global analysis of isothermal titration calorimetry data for studying macromolecular interactions.

PubMed

Brautigam, Chad A; Zhao, Huaying; Vargas, Carolyn; Keller, Sandro; Schuck, Peter

2016-05-01

Isothermal titration calorimetry (ITC) is a powerful and widely used method to measure the energetics of macromolecular interactions by recording a thermogram of differential heating power during a titration. However, traditional ITC analysis is limited by stochastic thermogram noise and by the limited information content of a single titration experiment. Here we present a protocol for bias-free thermogram integration based on automated shape analysis of the injection peaks, followed by combination of isotherms from different calorimetric titration experiments into a global analysis, statistical analysis of binding parameters and graphical presentation of the results. This is performed using the integrated public-domain software packages NITPIC, SEDPHAT and GUSSI. The recently developed low-noise thermogram integration approach and global analysis allow for more precise parameter estimates and more reliable quantification of multisite and multicomponent cooperative and competitive interactions. Titration experiments typically take 1-2.5 h each, and global analysis usually takes 10-20 min.

Combustion Dynamics of Biocidal Metal-Based Energetic Components in Turbulent Reactive Flows

DTIC Science & Technology

2015-11-01

imperative for successful design of respective metalized energetic systems. This predictive ability must rely on accurate models describing...powders was reported to vary from 900 to 1200 K, depending on milling conditions (Zhang et al. 2010a). Another reactive material designed to...the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, 845 II; Baltimore, MD), pp. 972-975. Fuchs

Research and Development of Energetic Ionic Liquids

DTIC Science & Technology

2012-03-01

Navy/ AF ) – USAF AF - M315E • Propellant uses ionic liquids to yield low vapor toxicity 22 – Sweden/ECAPS LMP-103S • Propellant uses ADN-based formulation...hydrazine replacement monopropellant objectives, relevant monopropellant properties, AF -M1028A monopropellant composition and physical properties...thruster tests of AF -M1028A, ionic liquids as explosives, predictive toxicology, predictive methods expected payoff. AFRL continues efforts in energetic

Ellipticity angle of electromagnetic signals and its use for non-energetic detection optimal by the Neumann-Pearson criterion

NASA Astrophysics Data System (ADS)

Gromov, V. A.; Sharygin, G. S.; Mironov, M. V.

2012-08-01

An interval method of radar signal detection and selection based on non-energetic polarization parameter - the ellipticity angle - is suggested. The examined method is optimal by the Neumann-Pearson criterion. The probability of correct detection for a preset probability of false alarm is calculated for different signal/noise ratios. Recommendations for optimization of the given method are provided.

Sensitivity Characterization of Pressed Energetic Materials using Flyer Plate Mesoscale Simulations

NASA Astrophysics Data System (ADS)

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.

Economic and energetic analysis of capturing CO2 from ambient air

PubMed Central

House, Kurt Zenz; Baclig, Antonio C.; Ranjan, Manya; van Nierop, Ernst A.; Wilcox, Jennifer; Herzog, Howard J.

2011-01-01

Capturing carbon dioxide from the atmosphere (“air capture”) in an industrial process has been proposed as an option for stabilizing global CO2 concentrations. Published analyses suggest these air capture systems may cost a few hundred dollars per tonne of CO2, making it cost competitive with mainstream CO2 mitigation options like renewable energy, nuclear power, and carbon dioxide capture and storage from large CO2 emitting point sources. We investigate the thermodynamic efficiencies of commercial separation systems as well as trace gas removal systems to better understand and constrain the energy requirements and costs of these air capture systems. Our empirical analyses of operating commercial processes suggest that the energetic and financial costs of capturing CO2 from the air are likely to have been underestimated. Specifically, our analysis of existing gas separation systems suggests that, unless air capture significantly outperforms these systems, it is likely to require more than 400 kJ of work per mole of CO2, requiring it to be powered by CO2-neutral power sources in order to be CO2 negative. We estimate that total system costs of an air capture system will be on the order of $1,000 per tonne of CO2, based on experience with as-built large-scale trace gas removal systems. PMID:22143760

Use of thermodynamic coupling between antibody-antigen binding and phospholipid acyl chain phase transition energetics to predict immunoliposome targeting affinity.

PubMed

Klegerman, Melvin E; Zou, Yuejiao; Golunski, Eva; Peng, Tao; Huang, Shao-Ling; McPherson, David D

2014-09-01

Thermodynamic analysis of ligand-target binding has been a useful tool for dissecting the nature of the binding mechanism and, therefore, potentially can provide valuable information regarding the utility of targeted formulations. Based on a consistent coupling of antibody-antigen binding and gel-liquid crystal transition energetics observed for antibody-phosphatidylethanolamine (Ab-PE) conjugates, we hypothesized that the thermodynamic parameters and the affinity for antigen of the Ab-PE conjugates could be effectively predicted once the corresponding information for the unconjugated antibody is determined. This hypothesis has now been tested in nine different antibody-targeted echogenic liposome (ELIP) preparations, where antibody is conjugated to dipalmitoylphosphatidylethanolamine (DPPE) head groups through a thioether linkage. Predictions were satisfactory (affinity not significantly different from the population of values found) in five cases (55.6%), but the affinity of the unconjugated antibody was not significantly different from the population of values found in six cases (66.7%), indicating that the affinities of the conjugated antibody tended not to deviate appreciably from those of the free antibody. While knowledge of the affinities of free antibodies may be sufficient to judge their suitability as targeting agents, thermodynamic analysis may still provide valuable information regarding their usefulness for specific applications.

On-line catalogs of solar energetic protons at SRTI-BAS

NASA Astrophysics Data System (ADS)

Miteva, R.; Danov, D.

2017-08-01

We outline the status of the on-line catalogs of solar energetic particles supported by the Space Climate group at the Space Research and Technology, Bulgarian Academy of Sciences (SRTI-BAS). In addition to the already compiled proton catalog from Wind/EPACT instrument, in the current report we present preliminary results on the high energy SOHO/ERNE proton enhancement identifications as well as comparative analysis with two other proton lists. The future plans for the on-line catalogs are briefly summarized.

Correlating cookoff violence with pre-ignition damage.

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

Wente, William Baker; Hobbs, Michael L.; Kaneshige, Michael Jiro

Predicting the response of energetic materials during accidents, such as fire, is important for high consequence safety analysis. We hypothesize that responses of ener-getic materials before and after ignition depend on factors that cause thermal and chemi-cal damage. We have previously correlated violence from PETN to the extent of decom-position at ignition, determined as the time when the maximum Damkoehler number ex-ceeds a threshold value. We seek to understand if our method of violence correlation ap-plies universally to other explosive starting with RDX.

Quantum-mechanical analysis of the energetic contributions to π stacking in nucleic acids versus rise, twist, and slide.

PubMed

Parker, Trent M; Hohenstein, Edward G; Parrish, Robert M; Hud, Nicholas V; Sherrill, C David

2013-01-30

Symmetry-adapted perturbation theory (SAPT) is applied to pairs of hydrogen-bonded nucleobases to obtain the energetic components of base stacking (electrostatic, exchange-repulsion, induction/polarization, and London dispersion interactions) and how they vary as a function of the helical parameters Rise, Twist, and Slide. Computed average values of Rise and Twist agree well with experimental data for B-form DNA from the Nucleic Acids Database, even though the model computations omitted the backbone atoms (suggesting that the backbone in B-form DNA is compatible with having the bases adopt their ideal stacking geometries). London dispersion forces are the most important attractive component in base stacking, followed by electrostatic interactions. At values of Rise typical of those in DNA (3.36 Å), the electrostatic contribution is nearly always attractive, providing further evidence for the importance of charge-penetration effects in π-π interactions (a term neglected in classical force fields). Comparison of the computed stacking energies with those from model complexes made of the "parent" nucleobases purine and 2-pyrimidone indicates that chemical substituents in DNA and RNA account for 20-40% of the base-stacking energy. A lack of correspondence between the SAPT results and experiment for Slide in RNA base-pair steps suggests that the backbone plays a larger role in determining stacking geometries in RNA than in B-form DNA. In comparisons of base-pair steps with thymine versus uracil, the thymine methyl group tends to enhance the strength of the stacking interaction through a combination of dispersion and electrosatic interactions.

Allelic Variants of Melanocortin 3 Receptor Gene (MC3R) and Weight Loss in Obesity: A Randomised Trial of Hypo-Energetic High- versus Low-Fat Diets

PubMed Central

Santos, José L.; De la Cruz, Rolando; Holst, Claus; Grau, Katrine; Naranjo, Carolina; Maiz, Alberto; Astrup, Arne; Saris, Wim H. M.; MacDonald, Ian; Oppert, Jean-Michel; Hansen, Torben; Pedersen, Oluf; Sorensen, Thorkild I. A.; Martinez, J. Alfredo

2011-01-01

Introduction The melanocortin system plays an important role in energy homeostasis. Mice genetically deficient in the melanocortin-3 receptor gene have a normal body weight with increased body fat, mild hypophagia compared to wild-type mice. In humans, Thr6Lys and Val81Ile variants of the melanocortin-3 receptor gene (MC3R) have been associated with childhood obesity, higher BMI Z-score and elevated body fat percentage compared to non-carriers. The aim of this study is to assess the association in adults between allelic variants of MC3R with weight loss induced by energy-restricted diets. Subjects and Methods This research is based on the NUGENOB study, a trial conducted to assess weight loss during a 10-week dietary intervention involving two different hypo-energetic (high-fat and low-fat) diets. A total of 760 obese patients were genotyped for 10 single nucleotide polymorphisms covering the single exon of MC3R gene and its flanking regions, including the missense variants Thr6Lys and Val81Ile. Linear mixed models and haplotype-based analysis were carried out to assess the potential association between genetic polymorphisms and differential weight loss, fat mass loss, waist change and resting energy expenditure changes. Results No differences in drop-out rate were found by MC3R genotypes. The rs6014646 polymorphism was significantly associated with weight loss using co-dominant (p = 0.04) and dominant models (p = 0.03). These p-values were not statistically significant after strict control for multiple testing. Haplotype-based multivariate analysis using permutations showed that rs3827103–rs1543873 (p = 0.06), rs6014646–rs6024730 (p = 0.05) and rs3746619–rs3827103 (p = 0.10) displayed near-statistical significant results in relation to weight loss. No other significant associations or gene*diet interactions were detected for weight loss, fat mass loss, waist change and resting energy expenditure changes. Conclusion The study provided overall sufficient evidence to support that there is no major effect of genetic variants of MC3R and differential weight loss after a 10-week dietary intervention with hypo-energetic diets in obese Europeans. PMID:21695122

Surface energetics and protein-protein interactions: analysis and mechanistic implications

PubMed Central

Peri, Claudio; Morra, Giulia; Colombo, Giorgio

2016-01-01

Understanding protein-protein interactions (PPI) at the molecular level is a fundamental task in the design of new drugs, the prediction of protein function and the clarification of the mechanisms of (dis)regulation of biochemical pathways. In this study, we use a novel computational approach to investigate the energetics of aminoacid networks located on the surface of proteins, isolated and in complex with their respective partners. Interestingly, the analysis of individual proteins identifies patches of surface residues that, when mapped on the structure of their respective complexes, reveal regions of residue-pair couplings that extend across the binding interfaces, forming continuous motifs. An enhanced effect is visible across the proteins of the dataset forming larger quaternary assemblies. The method indicates the presence of energetic signatures in the isolated proteins that are retained in the bound form, which we hypothesize to determine binding orientation upon complex formation. We propose our method, BLUEPRINT, as a complement to different approaches ranging from the ab-initio characterization of PPIs, to protein-protein docking algorithms, for the physico-chemical and functional investigation of protein-protein interactions. PMID:27050828

The detection of ultra-relativistic electrons in low Earth orbit

NASA Astrophysics Data System (ADS)

Katsiyannis, Athanassios C.; Dominique, Marie; Pierrard, Viviane; Rosson, Graciela Lopez; Keyser, Johan De; Berghmans, David; Kruglanski, Michel; Dammasch, Ingolf E.; Donder, Erwin De

2018-01-01

Aims: To better understand the radiation environment in low Earth orbit (LEO), the analysis of in-situ observations of a variety of particles, at different atmospheric heights, and in a wide range of energies, is needed. Methods: We present an analysis of energetic particles, indirectly detected by the large yield radiometer (LYRA) instrument on board ESA's project for on-board autonomy 2 (PROBA2) satellite as background signal. Combining energetic particle telescope (EPT) observations with LYRA data for an overlapping period of time, we identified these particles as electrons with an energy range of 2 to 8 MeV. Results: The observed events are strongly correlated to geo-magnetic activity and appear even during modest disturbances. They are also well confined geographically within the L = 4-6 McIlwain zone, which makes it possible to identify their source. Conclusions: Although highly energetic particles are commonly perturbing data acquisition of space instruments, we show in this work that ultra-relativistic electrons with energies in the range of 2-8 MeV are detected only at high latitudes, while not present in the South Atlantic Anomaly region.

The energetics of hydrogen atom recombination - Analysis, experiments, and modeling. [in electrothermal propulsion system

NASA Technical Reports Server (NTRS)

Filpus, J. W.; Hawley, M. C.

1984-01-01

A theoretical investigation of the effect of the microscopic energetics of the recombination reaction on the performance of a microwave-plasma electrothermal propulsion system is described, and the results of the analysis are presented. A series of experiments to test the concept is described and analyzed by comparison with a computer model of the recombination reaction. It is concluded that internal energy considerations are not likely to significantly affect the design of a microwave-plasma electrothermal rocket. The experimental results indicate that the microwave power is far higher than the capacity of the gas to absorb it; the cooling needed to control the energy dominates the experimental results.

Direct determination of the local Hamaker constant of inorganic surfaces based on scanning force microscopy

NASA Astrophysics Data System (ADS)

Krajina, Brad A.; Kocherlakota, Lakshmi S.; Overney, René M.

2014-10-01

The energetics involved in the bonding fluctuations between nanometer-sized silicon dioxide (SiO2) probes and highly oriented pyrolytic graphite (HOPG) and molybdenum disulfide (MoS2) could be quantified directly and locally on the submicron scale via a time-temperature superposition analysis of the lateral forces between scanning force microscopy silicon dioxide probes and inorganic sample surfaces. The so-called "intrinsic friction analysis" (IFA) provided direct access to the Hamaker constants for HOPG and MoS2, as well as the control sample, calcium fluoride (CaF2). The use of scanning probe enables nanoscopic analysis of bonding fluctuations, thereby overcoming challenges associated with larger scale inhomogeneity and surface roughness common to conventional techniques used to determine surface free energies and dielectric properties. A complementary numerical analysis based on optical and electron energy loss spectroscopy and the Lifshitz quantum electrodynamic theory of van der Waals interactions is provided and confirms quantitatively the IFA results.

Direct determination of the local Hamaker constant of inorganic surfaces based on scanning force microscopy.

PubMed

Krajina, Brad A; Kocherlakota, Lakshmi S; Overney, René M

2014-10-28

The energetics involved in the bonding fluctuations between nanometer-sized silicon dioxide (SiO2) probes and highly oriented pyrolytic graphite (HOPG) and molybdenum disulfide (MoS2) could be quantified directly and locally on the submicron scale via a time-temperature superposition analysis of the lateral forces between scanning force microscopy silicon dioxide probes and inorganic sample surfaces. The so-called "intrinsic friction analysis" (IFA) provided direct access to the Hamaker constants for HOPG and MoS2, as well as the control sample, calcium fluoride (CaF2). The use of scanning probe enables nanoscopic analysis of bonding fluctuations, thereby overcoming challenges associated with larger scale inhomogeneity and surface roughness common to conventional techniques used to determine surface free energies and dielectric properties. A complementary numerical analysis based on optical and electron energy loss spectroscopy and the Lifshitz quantum electrodynamic theory of van der Waals interactions is provided and confirms quantitatively the IFA results.

Application of a metabolic balancing technique to the analysis of microbial fermentation data.

PubMed

de Hollander, J A

1991-01-01

A general method for the development of fermentation models, based on elemental and metabolic balances, is illustrated with three examples from the literature. Physiological parameters such as the (maximal) yield on ATP, the energetic maintenance coefficient, the P/O ratio and others are estimated by fitting model equations to experimental data. Further, phenomenological relations concerning kinetics of product formation and limiting enzyme activities are assessed. The results are compared with the conclusions of the original articles, and differences due to the application of improved models are discussed.

Ogo 4 observations of extremely low frequency hiss.

NASA Technical Reports Server (NTRS)

Muzzio, J. L. R.; Angerami, J. J.

1972-01-01

Analysis of ELF and VLF data from the Stanford University experiment on Ogo 4 revealed an ELF hiss band with characteristics not previously identified. The band, referred to as band-limited ELF hiss, is seen from low to medium latitudes. On the basis of wave-propagation properties, it is proposed that the BLH is generated at large wave normal angles in the equatorial region near L = 4. This model can be used to explain the characteristics of the BLH. Two mechanisms for the generation of BLH based on radiation from energetic electrons are considered.

Research in space physics at the University of Iowa

NASA Technical Reports Server (NTRS)

Vanallen, J. A.

1979-01-01

Current investigations relating to energetic particles and the electric, magnetic, and electromagnetic fields associated with the earth, the sun, the moon, the planets, comets, and the interplanetary medium are reported. Primary emphasis is on observational work using a wide diversity of intruments on satellites of the earth and the moon and on planetary and interplanetary spacecraft, and on phenomenological analysis and interpretation. Secondary emphasis is given to closely related observational work by ground based radio-astronomical and optical techniques, and to theoretical problems in plasma physics as relevant to solar, planetary, and interplanetary phenomena.

Surface regulated arsenenes as Dirac materials: From density functional calculations

NASA Astrophysics Data System (ADS)

Yuan, Junhui; Xie, Qingxing; Yu, Niannian; Wang, Jiafu

2017-02-01

Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X = CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X = CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.

Probing photoelectron multiple interferences via Fourier spectroscopy in energetic photoionization of Xe@C60

NASA Astrophysics Data System (ADS)

Potter, Andrea; McCune, Matthew A.; de, Ruma; Madjet, Mohamed E.; Chakraborty, Himadri S.

2010-09-01

Considering the photoionization of the Xe@C60 endohedral compound, we study in detail the ionization cross sections of various levels of the system at energies higher than the plasmon resonance region. Five classes of single-electron levels are identified depending on their spectral character. Each class engenders distinct oscillations in the cross section, emerging from the interference between active ionization modes specific to that class. Analysis of the cross sections based on their Fourier transforms unravels oscillation frequencies that carry unique fingerprints of the emitting level.

Experimental Study on Reaction Characteristics of PTFE/Ti/W Energetic Materials under Explosive Loading

PubMed Central

Li, Yan; Jiang, Chunlan; Wang, Zaicheng; Luo, Puguang

2016-01-01

Metal/fluoropolymer composites represent a new category of energetic structural materials that release energy through exothermic chemical reactions initiated under shock loading conditions. This paper describes an experiment designed to study the reaction characteristics of energetic materials with low porosity under explosive loading. Three PTFE (polytetrafluoroethylene)/Ti/W mixtures with different W contents are processed through pressing and sintering. An inert PTFE/W mixture without reactive Ti particles is also prepared to serve as a reference. Shock-induced chemical reactions are recorded by high-speed video through a narrow observation window. Related shock parameters are calculated based on experimental data, and differences in energy release are discussed. The results show that the reaction propagation of PTFE/Ti/W energetic materials with low porosity under explosive loading is not self-sustained. As propagation distance increases, the energy release gradually decreases. In addition, reaction failure distance in PTFE/Ti/W composites is inversely proportional to the W content. Porosity increased the failure distance due to higher shock temperature. PMID:28774056

Molecular statics simulation of CdTe grain boundary structures and energetics using a bond-order potential

NASA Astrophysics Data System (ADS)

Stechmann, Guillaume; Zaefferer, Stefan; Raabe, Dierk

2018-06-01

The structure and energetics of coincidence site lattice grain boundaries (GB) in CdTe are investigated by mean of molecular statics simulations, using the Cd–Zn–Te bond-order potential (second iteration) developed by Ward et al (2012 Phys. Rev. B 86 245203; 2013 J. Mol. Modelling 19 5469–77). The effects of misorientation (Σ value) and interface plane are treated separately, complying with the critical need for full five-parameter characterization of GB. In addition, stoichiometric shifts, occurring between the inner interfaces and their adjacent atomic layers, are also predicted, revealing the energetic preference of Te-rich boundaries, opening opportunities for crystallography-based intrinsic interface doping. Our results also suggest that the intuitive assumption that Σ3 boundaries with low-indexed planes are more energetically favorable is often unfounded, except for coherent twins developing on {111} boundary planes. Therefore, Σ5, 7 or 9 boundaries, with lower interface energy than that of twin boundaries lying on different facets, are frequently encountered.

The Dominant Folding Route Minimizes Backbone Distortion in SH3

PubMed Central

Lammert, Heiko; Noel, Jeffrey K.; Onuchic, José N.

2012-01-01

Energetic frustration in protein folding is minimized by evolution to create a smooth and robust energy landscape. As a result the geometry of the native structure provides key constraints that shape protein folding mechanisms. Chain connectivity in particular has been identified as an essential component for realistic behavior of protein folding models. We study the quantitative balance of energetic and geometrical influences on the folding of SH3 in a structure-based model with minimal energetic frustration. A decomposition of the two-dimensional free energy landscape for the folding reaction into relevant energy and entropy contributions reveals that the entropy of the chain is not responsible for the folding mechanism. Instead the preferred folding route through the transition state arises from a cooperative energetic effect. Off-pathway structures are penalized by excess distortion in local backbone configurations and contact pair distances. This energy cost is a new ingredient in the malleable balance of interactions that controls the choice of routes during protein folding. PMID:23166485

Assessment of energetic costs of AhR activation by β-naphthoflavone in rainbow trout (Oncorhynchus mykiss) hepatocytes using metabolic flux analysis

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

Nault, Rance, E-mail: naultran@msu.edu; Abdul-Fattah, Hiba; Mironov, Gleb G.

2013-08-15

Exposure to environmental contaminants such as activators of the aryl hydrocarbon receptor (AhR) leads to the induction of defense and detoxification mechanisms. While these mechanisms allow organisms to metabolize and excrete at least some of these environmental contaminants, it has been proposed that these mechanisms lead to significant energetic challenges. This study tests the hypothesis that activation of the AhR by the model agonist β-naphthoflavone (βNF) results in increased energetic costs in rainbow trout (Oncorhynchus mykiss) hepatocytes. To address this hypothesis, we employed traditional biochemical approaches to examine energy allocation and metabolism including the adenylate energy charge (AEC), protein synthesismore » rates, Na{sup +}/K{sup +}-ATPase activity, and enzyme activities. Moreover, we have used for the first time in a fish cell preparation, metabolic flux analysis (MFA) an in silico approach for the estimation of intracellular metabolic fluxes. Exposure of trout hepatocytes to 1 μM βNF for 48 h did not alter hepatocyte AEC, protein synthesis, or Na{sup +}/K{sup +}-ATPase activity but did lead to sparing of glycogen reserves and changes in activities of alanine aminotransferase and citrate synthase suggesting altered metabolism. Conversely, MFA did not identify altered metabolic fluxes, although we do show that the dynamic metabolism of isolated trout hepatocytes poses a significant challenge for this type of approach which should be considered in future studies. - Highlights: • Energetic costs of AhR activation by βNF was examined in rainbow trout hepatocytes. • Metabolic flux analysis was performed on a fish cell preparation for the first time. • Exposure to βNF led to sparing of glycogen reserves and altered enzyme activities. • Adenylate energy charge was maintained despite temporal changes in metabolism.« less

Multi-spacecraft solar energetic particle analysis of FERMI gamma-ray flare events within the HESPERIA H2020 project

NASA Astrophysics Data System (ADS)

Tziotziou, Kostas; Malandraki, Olga; Valtonen, Eino; Heber, Bernd; Zucca, Pietro; Klein, Karl-Ludwig; Vainio, Rami; Tsiropoula, Georgia; Share, Gerald

2017-04-01

Multi-spacecraft observations of solar energetic particle (SEP) events are important for understanding the acceleration processes and the interplanetary propagation of particles released during eruptive events. In this work, we have carefully studied 25 gamma-ray flare events observed by FERMI and investigated possible associations with SEP-related events observed with STEREO and L1 spacecraft in the heliosphere. A data-driven velocity dispersion analysis (VDA) and Time-Shifting Analysis (TSA) are used for deriving the release times of protons and electrons at the Sun and for comparing them with the respective times stemming from the gamma-ray event analysis and their X-ray signatures, in an attempt to interconnect the SEPs and Fermi events and better understand the physics involved. Acknowledgements: This project has received funding from the European Union's Horizon 2020 research and innovation program under grant agreement No 637324.

Chemical Dynamics of nano-Aluminum and Iodine Based Oxidizers

NASA Astrophysics Data System (ADS)

Little, Brian; Ridge, Claron; Overdeep, Kyle; Slizewski, Dylan; Lindsay, Michael

2017-06-01

As observed in previous studies of nanoenergetic powder composites, micro/nano-structural features such as particle morphology and/or reactant spatial distance are expected to strongly influence properties that govern the combustion behavior of energetic materials (EM). In this study, highly reactive composites containing crystalline iodine (V) oxide or iodate salts with nano-sized aluminum (nAl) were blended by two different processing techniques and then collected as a powder for characterization. Physiochemical techniques such as thermal gravimetric analysis, calorimetry, X-ray diffraction, electron microscopy, high speed photography, pressure profile analysis, temperature programmed reactions, and spectroscopy were employed to characterize these EM with emphasis on correlating the chemical reactivity with inherent structural features and variations in stoichiometry. This work is a continuation of efforts to probe the chemical dynamics of nAl-iodine based composites.

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

PubMed Central

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

Experimental grid connected PV system power analysis

NASA Astrophysics Data System (ADS)

Semaoui, Smail; Abdeladim, Kamel; Arab, Amar Hadj; Boulahchich, Saliha; Amrouche, Said Ould; Yassaa, Noureddine

2018-05-01

Almost 80 % of Algerian territory is appropriate for the exploitation of solar energy. The Algerian energetic strategy provides a substantial injection of PV electricity to the national grid. Currently, about 344 MWp of PV arrays which corresponds approximately to 2,34 km2 of module surfaces, are connected on electricity grid over the national territory. The Algerian Northern regions are characterized by strong pollution and high humidity. These phenomena affect the energetic productivity of PV generator. The objective of our study is to analyze experimental grid connected PV system power in coastal locations. Hence, experiments have been conducted on three identical PV systems to determine the electrical performances. Transformer-less inverters are the most attractive for the ground-based photovoltaic (PV) system due to their efficiencies, reduced cost and weight. Besides, the absence of the galvanic isolation generates problems of capacitive leakage current on the AC side and the degradation of the insulation resistance on the DC side of the inverter. In this work, experimental study of the behavior of single-phase inverters without transformers is presented. The main objective of this work is to study the degradation of the insulation resistance at the input of the inverter, and the capacitive leakage current at the output of the inverter. This study was achieved at the CDER on a rainy day of 15/03/2017, on the first PV plant connected to the low voltage network in Algeria. This investigation can help forecasting the PV array energetic production by taking into account natural conditions.

Post-launch data analysis for the cosmic ray isotope experiment ONR-604 in the Combined Release and Radiation Effects Satellite (CRRES)

NASA Technical Reports Server (NTRS)

Simpson, John A.; Garcia-Munoz, Moises

1995-01-01

Research was continued on the origins, acceleration mechanisms, and the propagation modes of the hierarchy of energetic charged particles found in a wide range of astrophysical settings, extending from the cosmic rays arriving from the depth of the galaxy to the energetic particles in the heliosphere and in the near earth environment. In particular this grant has been a vital support in the investigation of the particle radiations in the earth's magnetosphere. The ONR-604 instrument was launched in July 1990 aboard the CRRES spacecraft. The CRRES mission has been a joint program of NASA and the U.S. Air Force Space Test Program which has provided launch support and telemetry coverage. The spacecraft was placed into a low-inclination eccentric orbit with a period of approximately 10 hours, and thus measured charged particle fluxes in both interplanetary space and in the earth's trapped radiation. ONR-604 performed extremely well, both in interplanetary space and in the intense radiation belt environment. We were able to make detailed measurements of interplanetary fluxes and composition into L=4, or for more than 50% of the orbital period. Thus the experiment produced two valuable datasets, one set outside of L=4 for interplanetary studies, and one set inside of L=4 for radiation belt studies. The data returned by the University of Chicago ONR-604 instrument has been the base for 10 papers on magnetospheric and galactic energetic-particle research.

Information Transfer Analysis of Spontaneous Low-frequency Fluctuations in Cerebral Hemodynamics and Cardiovascular Dynamics

NASA Astrophysics Data System (ADS)

Katura, Takusige; Tanaka, Naoki; Obata, Akiko; Sato, Hiroki; Maki, Atsushi

2005-08-01

In this study, from the information-theoretic viewpoint, we analyzed the interrelation between the spontaneous low-frequency fluctuations around 0.1Hz in the hemoglobin concentration in the cerebral cortex, mean arterial blood pressure and the heart rate. For this analysis, as measures of information transfer, we used transfer entropy (TE) proposed for two-factor systems by Schreiber and intrinsic transfer entropy (ITE) introduced for further analysis of three-factor systems by extending the original TE. In our analysis, information transfer analysis based on both TE and ITE suggests the systemic cardiovascular fluctuations alone cannot account for the cerebrovascular fluctuations, that is, the regulation of the regional cerebral energetic metabolism is important as a candidate of its generation mechanism Such an information transfer analysis seems useful to reveal the interrelation between the elements regulated each other in a complex manner.

Metal-oxide-based energetic materials and synthesis thereof

DOEpatents

Tillotson, Thomas M. , Simpson; Randall, L [Livermore, CA; Hrubesh, Lawrence W [Pleasanton, CA

2006-01-17

A method of preparing energetic metal-oxide-based energetic materials using sol-gel chemistry has been invented. The wet chemical sol-gel processing provides an improvement in both safety and performance. Essentially, a metal-oxide oxidizer skeletal structure is prepared from hydrolyzable metals (metal salts or metal alkoxides) with fuel added to the sol prior to gelation or synthesized within the porosity metal-oxide gel matrix. With metal salt precursors a proton scavenger is used to destabilize the sol and induce gelation. With metal alkoxide precursors standard well-known sol-gel hydrolysis and condensation reactions are used. Drying is done by standard sol-gel practices, either by a slow evaporation of the liquid residing within the pores to produce a high density solid nanocomposite, or by supercritical extraction to produce a lower density, high porous nanocomposite. Other ingredients may be added to this basic nanostructure to change physical and chemical properties, which include organic constituents for binders or gas generators during reactions, burn rate modifiers, or spectral emitters.

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

NASA Astrophysics Data System (ADS)

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.

The Dependence of the Cerean Exosphere on Solar Energetic Particle Events

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

Villarreal, M. N.; Russell, C. T.; Luhmann, J. G.

2017-03-20

Observations from Earth-based ground and orbiting telescopes indicate that the Ceres’s exosphere has a time-varying water component. Evidence of a transient atmosphere was also detected by Dawn upon its arrival, inferred from the response on the Gamma Ray and Neutron Detector. That atmosphere appeared shortly after the passage of a large enhancement in the local flux of high-energy solar protons. Solar proton events have highly variable fluxes over a range of proton energies from 10 s of keV to over 100 MeV and are capable of sputtering water ice at or near the surface. Herein, we examine the fluxes ofmore » solar energetic protons measured during Earth-based attempts to detect water vapor and OH in the Ceres’ atmosphere. We find that the presence of the cerean exosphere is correlated with the inferred presence of solar energetic protons at Ceres, consistent with the event detected by Dawn.« less

Thermostability analysis of line-tension-associated nucleation at a gas-liquid interface.

PubMed

Singha, Sanat Kumar; Das, Prasanta Kumar; Maiti, Biswajit

2017-01-01

The influence of line tension on the thermostability of a droplet nucleated from an oversaturated vapor at the interface of the vapor and another immiscible liquid is investigated. Along with the condition of mechanical equilibrium, the notion of extremization of the reversible work of formation is considered to obtain the critical parameters related to heterogeneous nucleation. From the energetic formulation, the critical reversible work of formation is found to be greater than that of homogeneous nucleation for high value of the positive line tension. On the other hand, for high value of the negative line tension, the critical reversible work of formation becomes negative. Therefore, these thermodynamic instabilities under certain substrate wettability situations necessitate a free-energetics-based stability of the nucleated droplet, because the system energy is not minimized under these conditions. This thermostability is analogous to the transition-based stability proposed by Widom [B. Widom, J. Phys. Chem. 99, 2803 (1995)]10.1021/j100009a041 in the case of partial wetting phenomena along with the positive line tension. The thermostability analysis limits the domain of the solution space of the present critical-value problem as the thermodynamic transformation in connection with homogeneous and workless nucleation is considered. Within the stability range of the geometry-based wetting parameters, three limiting modes of nucleation, i.e., total-dewetting-related homogeneous nucleation, and total-wetting-associated and total-submergence-associated workless nucleation scenarios, are identified. Either of the two related limiting wetting scenarios of workless nucleation, namely, total wetting and total submergence, is found to be favorable depending on the geometry-based wetting conditions. The line-tension-associated nucleation on a liquid surface can be differentiated from that on a rigid substrate, as in the former, the stability based on mechanical equilibrium and a typical case of workless nucleation with complete submergence are observed.

Geometric and energetic considerations of surface fluctuations during ion transfer across the water-immiscible organic liquid interface

NASA Astrophysics Data System (ADS)

Karnes, John J.; Benjamin, Ilan

2016-07-01

Molecular dynamics simulations and umbrella sampling free energy calculations are used to examine the thermodynamics, energetics, and structural fluctuations that accompany the transfer of a small hydrophilic ion (Cl-) across the water/nitrobenzene interface. By examining several constrained interface structures, we isolate the energetic costs of interfacial deformation and co-transfer of hydration waters during the ion transfer. The process is monitored using both energy-based solvation coordinates and a geometric coordinate recently introduced by Morita and co-workers to describe surface fluctuations. Our simulations show that these coordinates provide a complimentary description of the water surface fluctuations during the transfer and are necessary for elucidating the mechanism of the ion transfer.

Fragmentation of Structural Energetic Materials: Implications for Performance

NASA Astrophysics Data System (ADS)

Aydelotte, Brady; Braithwaite, Christopher; Thadhani, Naresh

2013-06-01

Fragmentation results for structural energetic materials based on intermetallic forming mixtures are reviewed and the implications of the fragment populations are discussed. Cold Sprayed Ni+Al and explosively compacted mixtures of Ni+Al+W and Ni+Al+W+Zr powders were fabricated into ring shaped samples and subjected to fragmentation tests. Ring velocity was monitored and fragments were soft captured in order to study the fragmentation process. It was determined that the fragments produced by these structural energetic materials are much smaller than those typically produced by ductile metals such as steel or aluminum. This has implications for combustion processes that may occur subsequent to the fragmentation process. ONR/MURI grant No. N00014-07-1-0740 Dr. Cliff Bedford PM.

Tetrel bond-σ-hole bond as a preliminary stage of the SN2 reaction.

PubMed

Grabowski, Sławomir J

2014-02-07

MP2/aug-cc-pVTZ calculations were carried out on complexes of ZH4, ZFH3 and ZF4 (Z = C, Si and Ge) molecules with HCN, LiCN and Cl(-) species acting as Lewis bases through nitrogen centre or chlorine ion. Z-Atoms in these complexes usually act as Lewis acid centres forming σ-hole bonds with Lewis bases. Such noncovalent interactions may adopt a name of tetrel bonds since they concern the elements of the group IV. There are exceptions for complexes of CH4 and CF4, as well as for the F4SiNCH complex where the tetrel bond is not formed. The energetic and geometrical parameters of the complexes were analyzed and numerous correlations between them were found. The Quantum Theory of 'Atoms in Molecules' and Natural Bonds Orbital (NBO) method used here should deepen the understanding of the nature of the tetrel bond. An analysis of the electrostatic potential surfaces of the interacting species is performed. The electron charge redistribution, being the result of the tetrel bond formation, is the same as that of the SN2 reaction. The energetic and geometrical parameters of the complexes analyzed here correspond to different stages of the SN2 process.

Predicting Reduction Rates of Energetic Nitroaromatic Compounds Using Calculated One-Electron Reduction Potentials

DOE PAGES

Salter-Blanc, Alexandra; Bylaska, Eric J.; Johnston, Hayley; ...

2015-02-11

The evaluation of new energetic nitroaromatic compounds (NACs) for use in green munitions formulations requires models that can predict their environmental fate. The susceptibility of energetic NACs to nitro reduction might be predicted from correlations between rate constants (k) for this reaction and one-electron reduction potentials (E1NAC) / 0.059 V, but the mechanistic implications of such correlations are inconsistent with evidence from other methods. To address this inconsistency, we have reevaluated existing kinetic data using a (non-linear) free-energy relationship (FER) based on the Marcus theory of outer-sphere electron transfer. For most reductants, the results are inconsistent with rate limitation bymore » an initial, outer-sphere electron transfer, suggesting that the strong correlation between k and E1NAC is justified only as an empirical model. This empirical correlation was used to calibrate a new quantitative structure-activity relationship (QSAR) using previously reported values of k for non-energetic NAC reduction by Fe(II) porphyrin and newly reported values of E1NAC determined using density functional theory at the B3LYP/6-311++G(2d,2p) level with the COSMO solvation model. The QSAR was then validated for energetic NACs using newly measured kinetic data for 2,4,6-trinitrotoluene (TNT), 2,4-dinitrotoluene (2,4-DNT), and 2,4-dinitroanisole (DNAN). The data show close agreement with the QSAR, supporting its applicability to energetic NACs.« less

Performance Characterization and Optimization of Microgrid-Based Energy Generation and Storage Technologies

DTIC Science & Technology

2012-01-01

A. Rufer, “Multiphysics and energetic modeling of a vanadium redox flow battery ,” in Proc. 2008 IEEE International Conference on Sustainable...p. 81. [11] K.W. Knehr and E.C. Kumbur, "Open circuit voltage of vanadium redox flow batteries : Discrepancy between models and experiments...Blanc and A. Rufer, “Multiphysics and energetic modeling of a vanadium redox flow battery ,” in Proc. 2008 IEEE International Conference on Sustainable

Electrical initiation of an energetic nanolaminate film

DOEpatents

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.

Solution uniquity of an inverse VLF problem: A case-study of the polar, ground-based, VLF radio signal disturbances caused by the ultra-energetic relativistic electron precipitations and of their southern boundaries

NASA Astrophysics Data System (ADS)

Remenets, G. F.; Astafiev, A. M.

2016-09-01

Here we present the results of a case study of the rare, abnormal, qualitatively specific behavior of Aldra (northern Norway) and GBR (UK) VLF transmitter signals (10-16 kHz) received at Kola Peninsula. The abnormal amplitude and the phase disturbances of signals were used as a proxy for ultra-energetic relativistic (solar?) electron precipitation (URE, ∼100 MeV) into the middle polar atmosphere. The disturbances have been observed under quiet or moderately disturbed geomagnetic activity. Based on bearing results, it was established that the abnormal variations of the electric conductivity of ionized middle atmosphere (of a sporadic Ds layer under the regular ionosphere D layer) were characterized by the following: (i) the time function of height h(t) of an effective spherical waveguide between the Earth surface and the sporadic Ds layer shows a minimum value equal to ∼30 km and (ii) the reflection coefficient R(t) of radio wave with a grazing angle of incidence from a virtual boundary with height h(t) has a minimum value equal to ∼0.4. The southern boundaries of the ultra-energetic relativistic electron precipitations have been found as well. They turned out to be not southerly than 61 degree of magnetic latitude and similar to the ones obtained in our previous study of the events for other dates under the similar geophysical conditions although we do not know anything definite about the rigidity and density of the electron fluxes. A used calculation method of analysis is based on a necessary condition that a number n of input data should be greater than a number m of output parameter-functions. We have stated by numerical testing that a decrease of n from 6 to 4 generates a lack of uniqueness of an inverse VLF problem solution for m = 2. It is important for future VLF ground-based monitoring of the URE precipitation events.

A method for rapid sampling and characterization of smokeless powder using sorbent-coated wire mesh and direct analysis in real time - mass spectrometry (DART-MS).

PubMed

Li, Frederick; Tice, Joseph; Musselman, Brian D; Hall, Adam B

2016-09-01

Improvised explosive devices (IEDs) are often used by terrorists and criminals to create public panic and destruction, necessitating rapid investigative information. However, backlogs in many forensic laboratories resulting in part from time-consuming GC-MS and LC-MS techniques prevent prompt analytical information. Direct analysis in real time - mass spectrometry (DART-MS) is a promising analytical technique that can address this challenge in the forensic science community by permitting rapid trace analysis of energetic materials. Therefore, we have designed a qualitative analytical approach that utilizes novel sorbent-coated wire mesh and dynamic headspace concentration to permit the generation of information rich chemical attribute signatures (CAS) for trace energetic materials in smokeless powder with DART-MS. Sorbent-coated wire mesh improves the overall efficiency of capturing trace energetic materials in comparison to swabbing or vacuuming. Hodgdon Lil' Gun smokeless powder was used to optimize the dynamic headspace parameters. This method was compared to traditional GC-MS methods and validated using the NIST RM 8107 smokeless powder reference standard. Additives and energetic materials, notably nitroglycerin, were rapidly and efficiently captured by the Carbopack X wire mesh, followed by detection and identification using DART-MS. This approach has demonstrated the capability of generating comparable results with significantly reduced analysis time in comparison to GC-MS. All targeted components that can be detected by GC-MS were detected by DART-MS in less than a minute. Furthermore, DART-MS offers the advantage of detecting targeted analytes that are not amenable to GC-MS. The speed and efficiency associated with both the sample collection technique and DART-MS demonstrate an attractive and viable potential alternative to conventional techniques. Copyright © 2016 The Chartered Society of Forensic Sciences. Published by Elsevier Ireland Ltd. All rights reserved.

Upstream energetic ions and electrons - Bow shock-associated or magnetospheric origin

NASA Technical Reports Server (NTRS)

Scholer, M.; Hovestadt, D.; Ipavich, F. M.; Gloeckler, G.

1981-01-01

An analysis is made of 35 proton bursts observed with the Max-Planck-Institut/University of Maryland sensor system on ISEE 3 far upstream of the earth's bow shock. These upstream bursts are found to fall into two distinctive groups. The first is accompanied by energetic electrons (more than about 75 keV), and the proton spectrum extends up to energies greater than about 300 keV and higher and bends over toward lower energies (less than about 30 keV). The second group, which is unaccompanied by energetic electron bursts, exhibits spectra which can be represented extremely well by exponentials in energy with a mean e-folding energy of approximately 15 keV. The first group is thought to be of a magnetospheric origin, and the second to be bow-shock associated.

Evidence for solar wind origin of energetic heavy ions in the earth's radiation belt

NASA Technical Reports Server (NTRS)

Hovestadt, D.; Klecker, B.; Scholer, M.; Gloeckler, G.; Ipavich, F. M.; Fan, C. Y.; Fisk, L. A.; Ogallagher, J. J.

1978-01-01

Analysis of data from our energetic ion composition experiment on ISEE-1 has revealed the presence of substantial fluxes of carbon, oxygen, and heavier ions above 400 keV/nucleon at L values between approximately 2.5 and 4 earth radii. The measured C/O ratio varies systematically from 1.3 at 450 keV/nucleon to 4.1 at 1.3 MeV/nucleon, and no iron is observed above 200 keV/nucleon. These results provide strong evidence for a solar wind origin for energetic ions in the outer radiation belt. The absence of iron and the increase of the carbon-to-oxygen ratio with energy suggest that the condition for the validity of the first adiabatic invariant may have a strong influence on the trapping of these particles.

Heat Capacity Changes Associated with Nucleic Acid Folding

PubMed Central

Mikulecky, Peter J.; Feig, Andrew L.

2008-01-01

Whereas heat capacity changes (ΔCPs) associated with folding transitions are commonplace in the literature of protein folding, they have long been considered a minor energetic contributor in nucleic acid folding. Recent advances in the understanding of nucleic acid folding and improved technology for measuring the energetics of folding transitions have allowed a greater experimental window for measuring these effects. We present in this review a survey of current literature that confronts the issue of ΔCPs associated with nucleic acid folding transitions. This work helps to gather the molecular insights that can be gleaned from analysis of ΔCPs and points toward the challenges that will need to be overcome if the energetic contribution of ΔCP terms are to be put to use in improving free energy calculations for nucleic acid structure prediction. PMID:16429398

Painting analysis of chromosome aberrations induced by energetic heavy ions in human cells

NASA Astrophysics Data System (ADS)

Wu, H.; Hada, M.; Cucinotta, F. A.

Energetic heavy ions pose a great health risk to astronauts in extended ISS and future exploration missions High-LET heavy ions are particularly effective in causing various biological effects including cell inactivation genetic mutations and cancer induction Most of these biological endpoints are closely related to chromosomal damage which can be utilized as a biomarker for radiation insults Over the years we have studied chromosomal damage in human fibroblast epithelia and lymphocyte cells exposed in vitro to energetic charged particles generated at several accelerator facilities in the world Various fluorescence in situ hybridization painting techniques have been used to identify from only the telomere region of the chromosome to every chromosome in a human cell We will summarize the results of the investigations and discuss the unique radiation signatures and biomarkers for space radiation exposure

Broadband Study of GRB 091127: A Sub-Energetic Burst at Higher Redshift?

NASA Technical Reports Server (NTRS)

Troja, E.; Sakamoto, T.; Guidorzi, C.; Norris, J. P.; Panaitescu, A.; Kobayashi, S.; Omodei, N.; Brown, J. C.; Burrows, D. N.; Evans, P. A.;

Identification of spatially-localized initial conditions via sparse PCA

NASA Astrophysics Data System (ADS)

Dwivedi, Anubhav; Jovanovic, Mihailo

2017-11-01

Principal Component Analysis involves maximization of a quadratic form subject to a quadratic constraint on the initial flow perturbations and it is routinely used to identify the most energetic flow structures. For general flow configurations, principal components can be efficiently computed via power iteration of the forward and adjoint governing equations. However, the resulting flow structures typically have a large spatial support leading to a question of physical realizability. To obtain spatially-localized structures, we modify the quadratic constraint on the initial condition to include a convex combination with an additional regularization term which promotes sparsity in the physical domain. We formulate this constrained optimization problem as a nonlinear eigenvalue problem and employ an inverse power-iteration-based method to solve it. The resulting solution is guaranteed to converge to a nonlinear eigenvector which becomes increasingly localized as our emphasis on sparsity increases. We use several fluids examples to demonstrate that our method indeed identifies the most energetic initial perturbations that are spatially compact. This work was supported by Office of Naval Research through Grant Number N00014-15-1-2522.

Surface modification of montmorillonite on surface Acid-base characteristics of clay and thermal stability of epoxy/clay nanocomposites.

PubMed

Park, Soo-Jin; Seo, Dong-Il; Lee, Jae-Rock

2002-07-01

In this work, the effect of surface treatments on smectitic clay was investigated in surface energetics and thermal behaviors of epoxy/clay nanocomposites. The pH values, X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FT-IR) were used to analyze the effect of cation exchange on clay surface and the exfoliation phenomenon of clay interlayer. The surface energetics of clay and thermal properties of epoxy/clay nanocomposites were investigated in contact angles and thermogravimetric analysis (TGA), respectively. From the experimental results, the surface modification of clay by dodecylammonium chloride led to the increases in both distance between silicate layers of about 8 A and surface acid values, as well as in the electron acceptor component (gamma(+)(s)) of surface free energy, resulting in improved interfacial adhesion between basic (or electron donor) epoxy resins and acidic (electron acceptor) clay interlayers. Also, the thermal stability of nanocomposites was highly superior to pure epoxy resin due to the presence of the well-dispersed clay nanolayer, which has a barrier property in a composite system.

Two-dimensional hybrid Monte Carlo–fluid modelling of dc glow discharges: Comparison with fluid models, reliability, and accuracy

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

Eylenceoğlu, E.; Rafatov, I., E-mail: rafatov@metu.edu.tr; Kudryavtsev, A. A.

2015-01-15

Two-dimensional hybrid Monte Carlo–fluid numerical code is developed and applied to model the dc glow discharge. The model is based on the separation of electrons into two parts: the low energetic (slow) and high energetic (fast) electron groups. Ions and slow electrons are described within the fluid model using the drift-diffusion approximation for particle fluxes. Fast electrons, represented by suitable number of super particles emitted from the cathode, are responsible for ionization processes in the discharge volume, which are simulated by the Monte Carlo collision method. Electrostatic field is obtained from the solution of Poisson equation. The test calculations weremore » carried out for an argon plasma. Main properties of the glow discharge are considered. Current-voltage curves, electric field reversal phenomenon, and the vortex current formation are developed and discussed. The results are compared to those obtained from the simple and extended fluid models. Contrary to reports in the literature, the analysis does not reveal significant advantages of existing hybrid methods over the extended fluid model.« less

Experimental and Computational Evidence of Highly Active Fe Impurity Sites on the Surface of Oxidized Au for the Electrocatalytic Oxidation of Water in Basic Media

DOE PAGES

Klaus, Shannon; Trotochaud, Lena; Cheng, Mu-Jeng; ...

2015-10-22

Addition of Fe to Ni- and Co-based (oxy)hydroxides has been shown to enhance the activity of these materials for electrochemical oxygen evolution. Here we show that Fe cations bound to the surface of oxidized Au exhibit enhanced oxygen evolution reaction (OER) activity. We find that the OER activity increases with increasing surface concentration of Fe. Density functional theory analysis of the OER energetics reveals that oxygen evolution over Fe cations bound to a hydroxyl-terminated oxidized Au (Fe-Au 2O 3) occurs at an overpotential ~0.3V lower than over hydroxylated Au 2O 3 (0.82V). This finding agrees well with experimental observations andmore » is a consequence of the more optimal binding energetics of OER reaction intermediates at Fe cations bound to the surface of Au 2O 3. These findings suggest that the enhanced OER activity reported recently upon low-potential cycling of Au may be due to surface Fe impurities rather than to "superactive" Au(III) surfaquo species.« less

What have we learned about the energetic particle dynamics in the inner belt and slot region from Van Allen Probes and CSSWE missions?

NASA Astrophysics Data System (ADS)

Li, Xinlin; Baker, Daniel N.; Kanekal, Shrikanth; Fennell, Joseph; Selesnick, Richard; Claudepierre, Seth; Blake, Bernard; Zhao, Hong; Jaynes, Allison

2016-07-01

Comprehensive measurements of energetic protons (10s of MeV) in the inner belt (L<2) and slot region (21.6 MeV) measurements cannot be distinguished from the background. Analysis on sub-MeV electrons data in the inner belt and slot region from the Magnetic Electron Ion Spectrometer (MagEIS) on board Van Allen Probes revealed rather complicated pitch angle distribution of these energetic electrons, with the 90 deg-minimum (butterfly) pitch angle distribution dominating near the magnetic equator. These are part of a summary of the most recent measurements and understanding of the dynamics of energetic particles in the inner zone and slot region to be exhibited and discussed in this presentation.

Comparative surface energetic study of Matrigel® and collagen I interactions with endothelial cells.

PubMed

Hill, Michael J; Sarkar, Debanjan

2017-07-01

Understanding of the surface energetic aspects of the spontaneously deposited proteins on biomaterial surfaces and how this influences cell adhesion and differentiation is an area of regenerative medicine that has not received adequate attention. Current controversies surround the role of the biomaterial substratum surface chemistry, the range of influence of said substratum, and the effects of different surface energy components of the protein interface. Endothelial cells (ECs) are a highly important cell type for regenerative medicine applications, such as tissue engineering, and In-vivo they interact with collagen I based stromal tissue and basement membranes producing different behavioral outcomes. The surface energetic properties of these tissue types and how they control EC behavior is not well known. In this work we studied the surface energetic properties of collagen I and Matrigel ® on various previously characterized substratum polyurethanes (PU) via contact angle analysis and examined the subsequent EC network forming characteristics. A combinatorial surface energy approach was utilized that compared Zisman's critical surface tension, Kaelble's numerical method, and van Oss-Good-Chaudhury theory (vOGCT). We found that the unique, rapid network forming characteristics of ECs on Matrigel ® could be attributed to the apolar or monopolar basic interfacial characteristics according to Zisman/Kaelble or vOGCT, respectively. We also found a lack of significant substratum influence on EC network forming characteristics for Matrigel ® but collagen I showed a distinct influence where more apolar PU substrata tended to produce higher Lewis acid character collagen I interfaces which led to a greater interaction with ECs. Collagen I interfaces on more polar PU substrata lacked Lewis acid character and led to similar EC network characteristics as Matrigel ® . We hypothesized that bipolar character of the protein film favored cell-substratum over cell-cell adhesive interactions which resulted in less rapidly forming but more stable networks. Copyright © 2017 Elsevier B.V. All rights reserved.

Solar energetic particle transport in the heliosphere

NASA Astrophysics Data System (ADS)

Pei, Chunsheng

2007-08-01

The transport of solar energetic particles (SEPs) in the inner heliosphere is a very important issue which can affect our daily life. For example, large SEP events can lead to the failure of power grids, interrupt communications, and may participate in global climate change. The SEPS also can harm humans in space and destroy the instruments on board spacecraft. Studying the transport of SEPs also helps us understand remote regions of space which are not visible to us because there are not enough photons in those places. The interplanetary magnetic field is the medium in which solar energetic particles travel. The Parker Model of the solar wind and its successor, the Weber and Davis model, have been the dominant models of the solar wind and the interplanetary magnetic field since 1960s. In this thesis, I have reviewed these models and applied an important correction to the Weber and Davis model Various solar wind models and their limitations are presented. Different models can affect the calculation of magnetic field direction at 1 AU by as much as about 30%. Analysis of the onset of SEP events could be used to infer the release time of solar energetic particles and to differentiate between models of particle acceleration near the Sun. It is demonstrated that because of the nature of the stochastic heliospheric magnetic field, the path length measured along the line of force can be shorter than that of the nominal Parker spiral. These results help to explain recent observations. A two dimensional model and a fully three dimensional numerical model for the transport of SEPs has been developed based on Parker's transport equation for the first time. ''Reservoir'' phenomenon, which means the inner heliosphere works like a reservoir for SEPs during large SEP events, and multi-spacecraft observation of peak intensities are explained by this numerical model.

Compliant walking appears metabolically advantageous at extreme step lengths.

PubMed

Kim, Jaehoon; Bertram, John E A

2018-05-19

Humans alter gait in response to unusual gait circumstances to accomplish the task of walking. For instance, subjects spontaneously increase leg compliance at a step length threshold as step length increases. Here we test the hypothesis that this transition occurs based on the level of energy expenditure, where compliant walking becomes less energetically demanding at long step lengths. To map and compare the metabolic cost of normal and compliant walking as step length increases. 10 healthy individuals walked on a treadmill using progressively increasing step lengths (100%, 120%, 140% and 160% of preferred step length), in both normal and compliant leg walking as energy expenditure was recorded via indirect calorimetry. Leg compliance was controlled by lowering the center-of-mass trajectory during stance, forcing the leg to flex and extend as the body moved over the foot contact. For normal step lengths, compliant leg walking was more costly than normal walking gait, but compliant leg walking energetic cost did not increase as rapidly for longer step lengths. This led to an intersection between normal and compliant walking cost curves at 114% relative step length (regression analysis; r 2  = 0.92 for normal walking; r 2  = 0.65 for compliant walking). Compliant leg walking is less energetically demanding at longer step lengths where a spontaneous shift to compliant walking has been observed, suggesting the human motor control system is sensitive to energetic requirements and will employ alternate movement patterns if advantageous strategies are available. The transition could be attributed to the interplay between (i) leg work controlling body travel during single stance and (ii) leg work to control energy loss in the step-to-step transition. Compliant leg walking requires more stance leg work at normal step lengths, but involves less energy loss at the step-to-step transition for very long steps. Copyright © 2018 Elsevier B.V. All rights reserved.

Space Weather Studies Using Ground-based Experimental Complex in Kazakhstan

NASA Astrophysics Data System (ADS)

Kryakunova, O.; Yakovets, A.; Monstein, C.; Nikolayevskiy, N.; Zhumabayev, B.; Gordienko, G.; Andreyev, A.; Malimbayev, A.; Levin, Yu.; Salikhov, N.; Sokolova, O.; Tsepakina, I.

2015-12-01

Kazakhstan ground-based experimental complex for space weather study is situated near Almaty. Results of space environment monitoring are accessible via Internet on the web-site of the Institute of Ionosphere (http://www.ionos.kz/?q=en/node/21) in real time. There is a complex database with hourly data of cosmic ray intensity, geomagnetic field intensity, and solar radio flux at 10.7 cm and 27.8 cm wavelengths. Several studies using those data are reported. They are an estimation of speed of a coronal mass ejection, a study of large scale traveling distrubances, an analysis of geomagnetically induced currents using the geomagnetic field data, and a solar energetic proton event on 27 January 2012.

Quasi-coarse-grained dynamics: modelling of metallic materials at mesoscales

NASA Astrophysics Data System (ADS)

Dongare, Avinash M.

2014-12-01

A computationally efficient modelling method called quasi-coarse-grained dynamics (QCGD) is developed to expand the capabilities of molecular dynamics (MD) simulations to model behaviour of metallic materials at the mesoscales. This mesoscale method is based on solving the equations of motion for a chosen set of representative atoms from an atomistic microstructure and using scaling relationships for the atomic-scale interatomic potentials in MD simulations to define the interactions between representative atoms. The scaling relationships retain the atomic-scale degrees of freedom and therefore energetics of the representative atoms as would be predicted in MD simulations. The total energetics of the system is retained by scaling the energetics and the atomic-scale degrees of freedom of these representative atoms to account for the missing atoms in the microstructure. This scaling of the energetics renders improved time steps for the QCGD simulations. The success of the QCGD method is demonstrated by the prediction of the structural energetics, high-temperature thermodynamics, deformation behaviour of interfaces, phase transformation behaviour, plastic deformation behaviour, heat generation during plastic deformation, as well as the wave propagation behaviour, as would be predicted using MD simulations for a reduced number of representative atoms. The reduced number of atoms and the improved time steps enables the modelling of metallic materials at the mesoscale in extreme environments.

Van Allen Probes Measurements of Energetic Particle Deep Penetration Into the Low L Region (L < 4) During the Storm on 8 April 2016

NASA Astrophysics Data System (ADS)

Zhao, H.; Baker, D. N.; Califf, S.; Li, X.; Jaynes, A. N.; Leonard, T.; Kanekal, S. G.; Blake, J. B.; Fennell, J. F.; Claudepierre, S. G.; Turner, D. L.; Reeves, G. D.; Spence, H. E.

2017-12-01

Using measurements from the Van Allen Probes, a penetration event of tens to hundreds of keV electrons and tens of keV protons into the low L shells (L < 4) is studied. Timing and magnetic local time (MLT) differences of energetic particle deep penetration are unveiled and underlying physical processes are examined. During this event, both proton and electron penetrations are MLT asymmetric. The observed MLT difference of proton penetration is consistent with convection of plasma sheet protons, suggesting enhanced convection during geomagnetic active times to be the cause of energetic proton deep penetration during this event. The observed MLT difference of tens to hundreds of keV electron penetration is completely different from tens of keV protons and cannot be well explained by inward radial diffusion, convection of plasma sheet electrons, or transport of trapped electrons by enhanced convection electric field represented by the Volland-Stern model or a uniform dawn-dusk electric field model based on the electric field measurements. It suggests that the underlying physical mechanism responsible for energetic electron deep penetration, which is very important for fully understanding energetic electron dynamics in the low L shells, should be MLT localized.

Material and energy recovery in integrated waste management systems. An evaluation based on life cycle assessment.

PubMed

Giugliano, Michele; Cernuschi, Stefano; Grosso, Mario; Rigamonti, Lucia

2011-01-01

This paper reports the environmental results, integrated with those arising from mass and energy balances, of a research project on the comparative analysis of strategies for material and energy recovery from waste, funded by the Italian Ministry of Education, University and Research. The project, involving the cooperation of five University research groups, was devoted to the optimisation of material and energy recovery activities within integrated municipal solid waste (MSW) management systems. Four scenarios of separate collection (overall value of 35%, 50% without the collection of food waste, 50% including the collection of food waste, 65%) were defined for the implementation of energetic, environmental and economic balances. Two sizes of integrated MSW management system (IWMS) were considered: a metropolitan area, with a gross MSW production of 750,000 t/year and an average province, with a gross MSW production of 150,000 t/year. The environmental analysis was conducted using Life Cycle Assessment methodology (LCA), for both material and energy recovery activities. In order to avoid allocation we have used the technique of the expansion of the system boundaries. This means taking into consideration the impact on the environment related to the waste management activities in comparison with the avoided impacts related to the saving of raw materials and primary energy. Under the hypotheses of the study, both for the large and for the small IWMS, the energetic and environmental benefits are higher than the energetic and environmental impacts for all the scenarios analysed in terms of all the indicators considered: the scenario with 50% separate collection in a drop-off scheme excluding food waste shows the most promising perspectives, mainly arising from the highest collection (and recycling) of all the packaging materials, which is the activity giving the biggest energetic and environmental benefits. Main conclusions of the study in the general field of the assessment of the environmental performance of any integrated waste management scheme address the importance of properly defining, beyond the design value assumed for the separate collection as a whole, also the yields of each material recovered; particular significance is finally related to the amount of residues deriving from material recovery activities, resulting on average in the order of 20% of the collected materials. Copyright © 2011 Elsevier Ltd. All rights reserved.

Convection of viscous fluids: Energetics, self-similarity, experiments, geophysical applications and analogies

NASA Technical Reports Server (NTRS)

Golitsyn, G. S.

1977-01-01

The main results were the formulas for the mean convection velocities, of a viscous fluid and for the mean temperature difference in the bulk of the convecting fluid. These were obtained: by scaling analysis of the Boussinesq equations, by analysis of the energetics of the process, and by using similarity and dimensional arguments. The last approach defines the criteria of similarity and allows the proposition of some self-similarity hypotheses. By several simple new ways, an expression for the efficiency coefficient gamma of the thermal convection was also obtained. An analogy is pointed out between non-turbulent convection of a viscous fluid and the structure of turbulence for scales less than Kolmogorov's internal viscous microscale of turbulence.

A Market-Basket Approach to Predict the Acute Aquatic Toxicity of Munitions and Energetic Materials.

PubMed

Burgoon, Lyle D

2016-06-01

An ongoing challenge in chemical production, including the production of insensitive munitions and energetics, is the ability to make predictions about potential environmental hazards early in the process. To address this challenge, a quantitative structure activity relationship model was developed to predict acute fathead minnow toxicity of insensitive munitions and energetic materials. Computational predictive toxicology models like this one may be used to identify and prioritize environmentally safer materials early in their development. The developed model is based on the Apriori market-basket/frequent itemset mining approach to identify probabilistic prediction rules using chemical atom-pairs and the lethality data for 57 compounds from a fathead minnow acute toxicity assay. Lethality data were discretized into four categories based on the Globally Harmonized System of Classification and Labelling of Chemicals. Apriori identified toxicophores for categories two and three. The model classified 32 of the 57 compounds correctly, with a fivefold cross-validation classification rate of 74 %. A structure-based surrogate approach classified the remaining 25 chemicals correctly at 48 %. This result is unsurprising as these 25 chemicals were fairly unique within the larger set.

Energetic particle instabilities in fusion plasmas

NASA Astrophysics Data System (ADS)

Sharapov, S. E.; Alper, B.; Berk, H. L.; Borba, D. N.; Breizman, B. N.; Challis, C. D.; Classen, I. G. J.; Edlund, E. M.; Eriksson, J.; Fasoli, A.; Fredrickson, E. D.; Fu, G. Y.; Garcia-Munoz, M.; Gassner, T.; Ghantous, K.; Goloborodko, V.; Gorelenkov, N. N.; Gryaznevich, M. P.; Hacquin, S.; Heidbrink, W. W.; Hellesen, C.; Kiptily, V. G.; Kramer, G. J.; Lauber, P.; Lilley, M. K.; Lisak, M.; Nabais, F.; Nazikian, R.; Nyqvist, R.; Osakabe, M.; Perez von Thun, C.; Pinches, S. D.; Podesta, M.; Porkolab, M.; Shinohara, K.; Schoepf, K.; Todo, Y.; Toi, K.; Van Zeeland, M. A.; Voitsekhovich, I.; White, R. B.; Yavorskij, V.; TG, ITPA EP; Contributors, JET-EFDA

2013-10-01

Remarkable progress has been made in diagnosing energetic particle instabilities on present-day machines and in establishing a theoretical framework for describing them. This overview describes the much improved diagnostics of Alfvén instabilities and modelling tools developed world-wide, and discusses progress in interpreting the observed phenomena. A multi-machine comparison is presented giving information on the performance of both diagnostics and modelling tools for different plasma conditions outlining expectations for ITER based on our present knowledge.

Formation and Migration Energies of Interstitials in Silicon Under Strain Conditions

NASA Technical Reports Server (NTRS)

Halicioglu, Timur; Barnett, David M.

1999-01-01

Simulation calculations are conducted for Si substrates to analyze formation and diffusion energies of interstitials under strain condition using statics methods .based on a Stillinger-Weber type potential function. Defects in the vicinity of the surface region and in the bulk are examined, and the role played by compressive and tensile strains on the energetics of interstitials is investigated. Results indicate that strain alters defect energetics which, in turn, modifies their diffusion characteristics.

Description of a bovine model for studying digestive and metabolic effects of a positive energy balance not biased by lactation or gravidity.

PubMed

Dänicke, Sven; Meyer, Ulrich; Winkler, Janine; Schulz, Kirsten; Ulrich, Sebastian; Frahm, Jana; Kersten, Susanne; Rehage, Jürgen; Breves, Gerhard; Häussler, Susanne; Sauerwein, Helga; Locher, Lena

2014-12-01

Physiological consequences of adaptation to and continued feeding of a high-energetic diet were studied in eight non-pregnant, non-lactating dairy Holstein cows over a period of 16 weeks. The first six weeks served as an adaptation period from the low energetic straw-based diet (3.8 MJ NEL/kg DM) to the high-energetic ration (7.5 MJ NEL/kg DM). Intake of dry matter (DM) increased with dietary energy concentration from 9 to 20 kg/d up to week 9 to 12 and decreased thereafter. The initial live weight (LW) of 550 ± 60 kg was increased linearly and corresponded to an average daily LW gain of 2.3 ± 0.3 kg. Energy balance increased approximately nine-fold to a maximum of 114 MJ NEL/d in week 10. Ruminal fermentation pattern was completely changed from an acetate dominating profile to a propionate based one, which was paralleled by a marked increase in the rumen fluid endotoxin concentration. Unlike blood glucose concentration, which increased continuously, that of cholesterol and triglycerides started to increase after an initial stagnation. In conclusion, both ruminal adaptation to a high-energetic diet and the continued feeding of such a diet induced digestive and metabolic adaptations in non-pregnant, non-lactating cows characterised by a progressing positive energy balance.

Polar low ionospheric responses to the most energetic SPE of the solar cycle#23 based on cosmic noise absorption

NASA Astrophysics Data System (ADS)

Pacini, A. A.; Brum, C. G.

2013-05-01

We present a detailed study of the impact of solar proton event over the polar low ionosphere, occurred in Jan/2005, during the descendent phase of the XXIII solar activity cycle. This event was the hardest SPE of the last solar cycle, and was associated to a solar X-ray flare X.2 and CME halo. For this study, we are using cosmic noise absorption data measured by a riometer located in Oulu, Finland (65oN) along with solar proton data from GOES satellite. Based on computation simulations we intend to explain the 30MHz riometer absorption events based on variations of the flux and spectrum of the energetic particle precipitated.

Polar low ionospheric responses to the most energetic SPE of the solar cycle#23 based on cosmic noise absorption

NASA Astrophysics Data System (ADS)

Pacini, A. A.; Garnett Marques Brum, C.

2013-12-01

We present a detailed study of the impact of solar proton event over the polar low ionosphere, occurred Jan/2005, during the descendent phase of the last solar activity cycle XXIII. This event was the hardest SPE of the last solar cycle, and was associated to a solar X-ray flare X.2 and CME halo. For this study, we are using cosmic noise absorption data measured by a riometer located in Oulu, Finland (65N) along with solar proton data from GOES satellite. Based on computation simulations we intend to explain the 30MHz riometer absorption events based on variations of the flux and spectrum of the energetic particle precipitated.

Dynamics Explorer 1: Energetic Ion Composition Spectrometer (EICS)

NASA Technical Reports Server (NTRS)

Shelley, E. G.; Peterson, W. K.; Collin, H. L.

1994-01-01

The Energetic Ion Composition Spectrometer (EICS) experiment was selected as part of the Dynamics Explorer (DE) Program. One of the primary goals of the DE program was to investigate in detail the plasma physics processes responsible for energizing thermal (approximately 1 eV) ionospheric ions and transporting them to the earth's plasma sheet and distant polar cap. The results of the EICS data analysis (including support of other investigators) and of the archiving efforts supported by this contract are summarized in this document. Also reported are some aspects of our operational support activities.

20th JANNAF Propulsion Systems Hazards Subcommittee Meeting. Volume 1

NASA Technical Reports Server (NTRS)

Cocchiaro, James E. (Editor); Eggleston, Debra S. (Editor); Gannaway, Mary T. (Editor); Inzar, Jeanette M. (Editor)

2002-01-01

This volume, the first of two volumes, is a collection of 24 unclassified/unlimited-distribution papers which were presented at the Joint Army-Navy-NASA-Air Force (JANNAF) 20th Propulsion Systems Hazards Subcommittee (PSHS), 38th Combustion Subcommittee (CS), 26th Airbreathing Propulsion Subcommittee (APS), and 21 Modeling and Simulation Subcommittee meeting. The meeting was held 8-12 April 2002 at the Bayside Inn at The Sandestin Golf & Beach Resort and Eglin Air Force Base, Destin, Florida. Topics covered include: insensitive munitions and hazard classification testing of solid rocket motors and other munitions; vulnerability of gun propellants to impact stimuli; thermal decomposition and cookoff properties of energetic materials; burn-to-violent reaction phenomena in energetic materials; and shock-to-detonation properties of solid propellants and energetic materials.

A quantitative relationship for the shock sensitivities of energetic compounds based on X-NO(2) (X=C, N, O) bond dissociation energy.

PubMed

Li, Jinshan

2010-08-15

The ZPE-corrected X-NO(2) (X=C, N, O) bond dissociation energies (BDEs(ZPE)) of 11 energetic nitrocompounds of different types have been calculated employing density functional theory methods. Computed results show that using the 6-31G** basis set the UB3LYP calculated BDE(ZPE) is less than the UB3P86. For these typical energetic nitrocompounds the shock-initiated pressure (P(98)) is strongly related to the BDE(ZPE) indeed, and a polynomial correlation of ln(P(98)) with the BDE(ZPE) has been established successfully at different density functional theory levels, which provides a method to address the shock sensitivity problem. Copyright 2010 Elsevier B.V. All rights reserved.

New Imidazole-based High Nitrogen Energetic Materials

NASA Astrophysics Data System (ADS)

Windler, G. Kenneth; Leonard, Philip; Schulze, Maxwell; Hartline, Ernest

2017-06-01

Energetic materials derive their power from energy release, usually in the form of gaseous products. The type and quantity of these products contribute to performance and detonation parameters. In particular, high-nitrogen materials produce large quantities of elemental nitrogen, and can be tuned via molecular structure for suitability as propellants (gas generators) or explosives. In this work, the five-membered nitrogen heterocycle imidazole is used as a substrate for a variety of high-nitrogen materials. Substitution of the imidazole ring directly with nitro-, azido-, diazo-, and tetrazole moieties allows for tunable properties of the resultant energetic material. Properties can be further tailored by salt formation at the acidic proton(s) on the molecules. The various combinations of these derivatives are presented, along with the substitution effects on physical, chemical, and explosive properties.

Reducing gravity takes the bounce out of running.

PubMed

Polet, Delyle T; Schroeder, Ryan T; Bertram, John E A

2018-02-13

In gravity below Earth-normal, a person should be able to take higher leaps in running. We asked 10 subjects to run on a treadmill in five levels of simulated reduced gravity and optically tracked centre-of-mass kinematics. Subjects consistently reduced ballistic height compared with running in normal gravity. We explain this trend by considering the vertical take-off velocity (defined as maximum vertical velocity). Energetically optimal gaits should balance the energetic costs of ground-contact collisions (favouring lower take-off velocity), and step frequency penalties such as leg swing work (favouring higher take-off velocity, but less so in reduced gravity). Measured vertical take-off velocity scaled with the square root of gravitational acceleration, following energetic optimality predictions and explaining why ballistic height decreases in lower gravity. The success of work-based costs in predicting this behaviour challenges the notion that gait adaptation in reduced gravity results from an unloading of the stance phase. Only the relationship between take-off velocity and swing cost changes in reduced gravity; the energetic cost of the down-to-up transition for a given vertical take-off velocity does not change with gravity. Because lower gravity allows an elongated swing phase for a given take-off velocity, the motor control system can relax the vertical momentum change in the stance phase, thus reducing ballistic height, without great energetic penalty to leg swing work. Although it may seem counterintuitive, using less 'bouncy' gaits in reduced gravity is a strategy to reduce energetic costs, to which humans seem extremely sensitive. © 2018. Published by The Company of Biologists Ltd.

Direct determination of the local Hamaker constant of inorganic surfaces based on scanning force microscopy

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

Krajina, Brad A.; Kocherlakota, Lakshmi S.; Overney, René M., E-mail: roverney@u.washington.edu

The energetics involved in the bonding fluctuations between nanometer-sized silicon dioxide (SiO{sub 2}) probes and highly oriented pyrolytic graphite (HOPG) and molybdenum disulfide (MoS{sub 2}) could be quantified directly and locally on the submicron scale via a time-temperature superposition analysis of the lateral forces between scanning force microscopy silicon dioxide probes and inorganic sample surfaces. The so-called “intrinsic friction analysis” (IFA) provided direct access to the Hamaker constants for HOPG and MoS{sub 2}, as well as the control sample, calcium fluoride (CaF{sub 2}). The use of scanning probe enables nanoscopic analysis of bonding fluctuations, thereby overcoming challenges associated with largermore » scale inhomogeneity and surface roughness common to conventional techniques used to determine surface free energies and dielectric properties. A complementary numerical analysis based on optical and electron energy loss spectroscopy and the Lifshitz quantum electrodynamic theory of van der Waals interactions is provided and confirms quantitatively the IFA results.« less

Meditative Movement, Energetic, and Physical Analyses of Three Qigong Exercises: Unification of Eastern and Western Mechanistic Exercise Theory.

PubMed

Klein, Penelope; Picard, George; Baumgarden, Joseph; Schneider, Roger

2017-09-23

Abstract : Qigong is the meditative movement and therapeutic exercise of Eastern medicine. A growing body of evidence is validating its health benefits leading to mechanistic questions of how it works. The purpose of this article is to explore mechanisms of action related to Qigong, with the intent of unifying Eastern and Western exercise theory and to present a model for Qigong exercise analysis. Three exercises from a standardized Qigong form: 'Plucking the Stars', 'Lotus Leaves Rustle in the Wind', and 'Pacing Forwards and Backwards' were selected for meditative, energetic, and physical analyses. Meditative aspects include relaxation response, interoception and exteroception. Energetic aspects include stimulation of meridians through mental intent, acupressure, and self-massage. Physical aspects include flexibility, strength, articular stimulation, neuro-integration, respiratory effect, fascial stretch, visceral massage, balance challenge CranioSacral pump, lymphatic and venous return and glandular stimulation, and physiologic response to relaxation. Knowledge of mechanisms of action for specific Qigong exercises can guide operational definition of Qigong, selection of outcomes assessment in future research, inform prescriptive practice addressing clinical health issues, and advance adoption of Qigong practice within integrative health care. The model of analysis demonstrated in this discussion may assist in these endeavors.

A data envelope analysis to assess factors affecting technical and economic efficiency of individual broiler breeder hens.

PubMed

Romero, L F; Zuidhof, M J; Jeffrey, S R; Naeima, A; Renema, R A; Robinson, F E

2010-08-01

This study evaluated the effect of feed allocation and energetic efficiency on technical and economic efficiency of broiler breeder hens using the data envelope analysis methodology and quantified the effect of variables affecting technical efficiency. A total of 288 Ross 708 pullets were placed in individual cages at 16 wk of age and assigned to 1 of 4 feed allocation groups. Three of them had feed allocated on a group basis with divergent BW targets: standard, high (standard x 1.1), and low (standard x 0.9). The fourth group had feed allocated on an individual bird basis following the standard BW target. Birds were classified in 3 energetic efficiency categories: low, average, and high, based on estimated maintenance requirements. Technical efficiency considered saleable chicks as output and cumulative ME intake and time as inputs. Economic efficiency of feed allocation treatments was analyzed under different cost scenarios. Birds with low feed allocation exhibited a lower technical efficiency (69.4%) than standard (72.1%), which reflected a reduced egg production rate. Feed allocation of the high treatment could have been reduced by 10% with the same chick production as the standard treatment. The low treatment exhibited reduced economic efficiency at greater capital costs, whereas high had reduced economic efficiency at greater feed costs. The average energetic efficiency hens had a lower technical efficiency in the low compared with the standard feed allocation. A 1% increment in estimated maintenance requirement changed technical efficiency by -0.23%, whereas a 1% increment in ME intake had a -0.47% effect. The negative relationship between technical efficiency and ME intake was counterbalanced by a positive correlation of ME intake and egg production. The negative relationship of technical efficiency and maintenance requirements was synergized by a negative correlation of hen maintenance and egg production. Economic efficiency methodologies are effective tools to assess the economic effect of selection and flock management programs because biological, allocative, and economic factors can be independently analyzed.

A Macrophysiological Analysis of Energetic Constraints on Geographic Range Size in Mammals

PubMed Central

Ceballos, Gerardo; Steele, Michael A.

2013-01-01

Physiological processes are essential for understanding the distribution and abundance of organisms, and recently, with widespread attention to climate change, physiology has been ushered back to the forefront of ecological thinking. We present a macrophysiological analysis of the energetics of geographic range size using combined data on body size, basal metabolic rate (BMR), phylogeny and range properties for 574 species of mammals. We propose three mechanisms by which interspecific variation in BMR should relate positively to geographic range size: (i) Thermal Plasticity Hypothesis, (ii) Activity Levels/Dispersal Hypothesis, and (iii) Energy Constraint Hypothesis. Although each mechanism predicts a positive correlation between BMR and range size, they can be further distinguished based on the shape of the relationship they predict. We found evidence for the predicted positive relationship in two dimensions of energetics: (i) the absolute, mass-dependent dimension (BMR) and (ii) the relative, mass-independent dimension (MIBMR). The shapes of both relationships were similar and most consistent with that expected from the Energy Constraint Hypothesis, which was proposed previously to explain the classic macroecological relationship between range size and body size in mammals and birds. The fact that this pattern holds in the MIBMR dimension indicates that species with supra-allometric metabolic rates require among the largest ranges, above and beyond the increasing energy demands that accrue as an allometric consequence of large body size. The relationship is most evident at high latitudes north of the Tropics, where large ranges and elevated MIBMR are most common. Our results suggest that species that are most vulnerable to extinction from range size reductions are both large-bodied and have elevated MIBMR, but also, that smaller species with elevated MIBMR are at heightened risk. We also provide insights into the global latitudinal trends in range size and MIBMR and more general issues of phylogenetic and geographic scale. PMID:24058444

Calorific evaluation and energy potential of grape pomace

NASA Astrophysics Data System (ADS)

Burg, Patrik; Ludín, David; Rutkowski, Kazimierz; Krakowiak-Bal, Anna; Trávníček, Petr; Zemánek, Pavel; Turan, Jan; Višacki, Vladimir

2016-04-01

This article deals with energetic evaluation and potential of pomace - a waste product originating during production of grape wine. Calorimetric analysis of 19 grapevine varieties was performed in 2013 and 2014. The aim was to specify their combustible limit and the gross calorific value. The evaluations were performed on pristine pomace, pomace without seeds, and only on seeds themselves. The results obtained imply that pomace is an interesting energetic resource with a gross calorific value of 16.07-18.97 MJ kg-1. Lower calorific values were detected in pomace after seed separation ie 14.60-17.75 MJ kg-1; on the contrary, seeds alone had the highest calorific values of 19.78-21.13 MJ kg-1. It can be assumed from the results of energetic evaluation of pomace in Czech Republic conditions that, by purposeful and efficient usage of pomace, 6.4 GWh of electric energy and 28 GWh of thermal energy can be generated.

Type II solar radio bursts, interplanetary shocks, and energetic particle events

NASA Technical Reports Server (NTRS)

Cane, H. V.; Stone, R. G.

1984-01-01

Using the ISEE-3 radio astronomy experiment data 37 interplanetary (IP) type II bursts have been identified in the period September 1978 to December 1981. These events and the associated phenomena are listed. The events are preceded by intense, soft X ray events with long decay times (LDEs) and type II and/or type IV bursts at meter wavelengths. The meter wavelength type II bursts are usually intense and exhibit herringbone structure. The extension of the herringbone structure into the kilometer wavelength range results in the occurrence of a shock accelerated (SA) event. The majority of the interplanetary type II bursts are associated with energetic particle events. These results support other studies awhich indicate that energetic solar particles detected at 1 A.U. are generated by shock acceleration. From a preliminary analysis of the available data there appears to be a high correlation with white light coronal transients.

Type 2 radio bursts, interplanetary shocks and energetic particle events

NASA Technical Reports Server (NTRS)

Cane, H. V.; Stone, R. G.

1982-01-01

Using the ISEE-3 radio astronomy experiment data 37 interplanetary (IP) type II bursts have been identified in the period September 1978 to December 1981. These events and the associated phenomena are listed. The events are preceded by intense, soft X ray events with long decay times (LDEs) and type II and/or type IV bursts at meter wavelengths. The meter wavelength type II bursts are usually intense and exhibit herringbone structure. The extension of the herringbone structure into the kilometer wavelength range results in the occurrence of a shock accelerated (SA) event. The majority of the interplanetary type II bursts are associated with energetic particle events. These results support other studies which indicate that energetic solar particles detected at 1 A.U. are generated by shock acceleration. From a preliminary analysis of the available data there appears to be a high correlation with white light coronal transients.

The Energetics of Transient Eddies in the Martian Northern Hemisphere

NASA Astrophysics Data System (ADS)

Battalio, Joseph Michael; Szunyogh, Istvan; Lemmon, Mark T.

2016-10-01

The energetics of northern hemisphere transient waves in the Mars Analysis Correction Data Assimilation is analyzed. Three periods between the fall and spring equinoxes (Ls=200°-230°, 255°-285°, and 330°-360°) during three Mars Years are selected to exemplify the fall, winter, and spring wave activity. Fall and spring eddy energetics is similar with some inter-annual and inter-seasonal variability, but winter eddy kinetic energy and its transport are strongly reduced in intensity as a result of the solsticial pause in eddy activity. Barotropic energy conversion acts as a sink of eddy kinetic energy throughout the northern hemisphere eddy period with little reduction in amplitude during the solsticial pause. Baroclinic energy conversion acts as a source in fall and spring but disappears during the winter period as a result of the stabilized vertical shear profile of the westerly jet around winter solstice.

Advances in explosives analysis—part II: photon and neutron methods

DOE PAGES

Brown, Kathryn E.; Greenfield, Margo T.; McGrane, Shawn D.; ...

2015-10-07

The number and capability of explosives detection and analysis methods have increased dramatically since publication of the Analytical and Bioanalytical Chemistry special issue devoted to Explosives Analysis [Moore DS, Goodpaster JV, Anal Bioanal Chem 395:245–246, 2009]. Here we review and critically evaluate the latest (the past five years) important advances in explosives detection, with details of the improvements over previous methods, and suggest possible avenues towards further advances in, e.g., stand-off distance, detection limit, selectivity, and penetration through camouflage or packaging. Our review consists of two parts. Part I discussed methods based on animals, chemicals (including colorimetry, molecularly imprinted polymers,more » electrochemistry, and immunochemistry), ions (both ion-mobility spectrometry and mass spectrometry), and mechanical devices. In Part II, we review methods based on photons, from very energetic photons including X-rays and gamma rays down to the terahertz range, and neutrons.« less

Advances in explosives analysis—part I. animal, chemical, ion, and mechanical methods

DOE PAGES

Brown, Kathryn E.; Greenfield, Margo T.; McGrane, Shawn D.; ...

2015-10-13

The number and capability of explosives detection and analysis methods have increased substantially since the publication of the Analytical and Bioanalytical Chemistry special issue devoted to Explosives Analysis (Moore and Goodpaster, Anal Bioanal Chem 395(2):245–246, 2009). We review and critically evaluate the latest (the past five years) important advances in explosives detection, with details of the improvements over previous methods, and suggest possible avenues towards further advances in, e.g., stand-off distance, detection limit, selectivity, and penetration through camouflage or packaging. The review consists of two parts. Moreover, Part I, reviews methods based on animals, chemicals (including colorimetry, molecularly imprinted polymers,more » electrochemistry, and immunochemistry), ions (both ion-mobility spectrometry and mass spectrometry), and mechanical devices. Part II will review methods based on photons, from very energetic photons including X-rays and gamma rays down to the terahertz range, and neutrons.« less

Evaluation of water displacement energetics in protein binding sites with grid cell theory.

PubMed

Gerogiokas, G; Southey, M W Y; Mazanetz, M P; Heifetz, A; Hefeitz, A; Bodkin, M; Law, R J; Michel, J

2015-04-07

Excess free energies, enthalpies and entropies of water in protein binding sites were computed via classical simulations and Grid Cell Theory (GCT) analyses for three pairs of congeneric ligands in complex with the proteins scytalone dehydratase, p38α MAP kinase and EGFR kinase respectively. Comparative analysis is of interest since the binding modes for each ligand pair differ in the displacement of one binding site water molecule, but significant variations in relative binding affinities are observed. Protocols that vary in their use of restraints on protein and ligand atoms were compared to determine the influence of protein-ligand flexibility on computed water structure and energetics, and to assess protocols for routine analyses of protein-ligand complexes. The GCT-derived binding affinities correctly reproduce experimental trends, but the magnitude of the predicted changes in binding affinities is exaggerated with respect to results from a previous Monte Carlo Free Energy Perturbation study. Breakdown of the GCT water free energies into enthalpic and entropic components indicates that enthalpy changes dominate the observed variations in energetics. In EGFR kinase GCT analyses revealed that replacement of a pyrimidine by a cyanopyridine perturbs water energetics up three hydration shells away from the ligand.

Acceleration and Storage of Energetic Electrons in Magnetic Loops in the Course of Electric Current Oscillations

NASA Astrophysics Data System (ADS)

Zaitsev, V. V.; Stepanov, A. V.

2017-10-01

A mechanism of electron acceleration and storage of energetic particles in solar and stellar coronal magnetic loops, based on oscillations of the electric current, is considered. The magnetic loop is presented as an electric circuit with the electric current generated by convective motions in the photosphere. Eigenoscillations of the electric current in a loop induce an electric field directed along the loop axis. It is shown that the sudden reductions that occur in the course of type IV continuum and pulsating type III observed in various frequency bands (25 - 180 MHz, 110 - 600 MHz, 0.7 - 3.0 GHz) in solar flares provide evidence for acceleration and storage of the energetic electrons in coronal magnetic loops. We estimate the energization rate and the energy of accelerated electrons and present examples of the storage of energetic electrons in loops in the course of flares on the Sun or on ultracool stars. We also discuss the efficiency of the suggested mechanism as compared with the electron acceleration during the five-minute photospheric oscillations and with the acceleration driven by the magnetic Rayleigh-Taylor instability.

Distribution of energetic oxygen and hydrogen in the near-Earth plasma sheet

NASA Astrophysics Data System (ADS)

Kronberg, E. A.; Grigorenko, E. E.; Haaland, S. E.; Daly, P. W.; Delcourt, D. C.; Luo, H.; Kistler, L. M.; Dandouras, I.

2015-05-01

The spatial distributions of different ion species are useful indicators for plasma sheet dynamics. In this statistical study based on 7 years of Cluster observations, we establish the spatial distributions of oxygen ions and protons at energies from 274 to 955 keV, depending on geomagnetic and solar wind (SW) conditions. Compared with protons, the distribution of energetic oxygen has stronger dawn-dusk asymmetry in response to changes in the geomagnetic activity. When the interplanetary magnetic field (IMF) is directed southward, the oxygen ions show significant acceleration in the tail plasma sheet. Changes in the SW dynamic pressure (Pdyn) affect the oxygen and proton intensities in the same way. The energetic protons show significant intensity increases at the near-Earth duskside during disturbed geomagnetic conditions, enhanced SW Pdyn, and southward IMF, implying there location of effective inductive acceleration mechanisms and a strong duskward drift due to the increase of the magnetic field gradient in the near-Earth tail. Higher losses of energetic ions are observed in the dayside plasma sheet under disturbed geomagnetic conditions and enhanced SW Pdyn. These observations are in agreement with theoretical models.

An new MHD/kinetic model for exploring energetic particle production in macro-scale systems

NASA Astrophysics Data System (ADS)

Drake, J. F.; Swisdak, M.; Dahlin, J. T.

2017-12-01

A novel MHD/kinetic model is being developed to explore magneticreconnection and particle energization in macro-scale systems such asthe solar corona and the outer heliosphere. The model blends the MHDdescription with a macro-particle description. The rationale for thismodel is based on the recent discovery that energetic particleproduction during magnetic reconnection is controlled by Fermireflection and Betatron acceleration and not parallel electricfields. Since the former mechanisms are not dependent on kineticscales such as the Debye length and the electron and ion inertialscales, a model that sheds these scales is sufficient for describingparticle acceleration in macro-systems. Our MHD/kinetic model includesmacroparticles laid out on an MHD grid that are evolved with the MHDfields. Crucially, the feedback of the energetic component on the MHDfluid is included in the dynamics. Thus, energy of the total system,the MHD fluid plus the energetic component, is conserved. The systemhas no kinetic scales and therefore can be implemented to modelenergetic particle production in macro-systems with none of theconstraints associated with a PIC model. Tests of the new model insimple geometries will be presented and potential applications will bediscussed.

All optical electron injector using an intense ultrashort pulse laser and a solid wire target

NASA Astrophysics Data System (ADS)

Palchan, T.; Eisenmann, S.; Zigler, A.; Kaganovich, D.; Hubbard, R. F.; Fraenkel, M.; Fisher, D.; Henis, Z.

2006-05-01

Energetic electron bunches were generated by irradiating a solid tungsten wire 13 μm wide with 50 femtosecond pulses at an intensity of ˜3×1018 W/cm2. The electron yield, energy spectrum and angular distribution were measured. These energetic electron bunches are suitable for injection into a laser driven plasma accelerator. An all-optical electron injector based on this approach could simplify timing and alignment in future laser-plasma accelerator experiments.

[Under what conditions does G.C Watson-Crick DNA base pair acquire all four configurations characteristic for A.T Watson-Crick DNA base pair?].

PubMed

Brovarets', O O

2013-01-01

At the MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) level of theory it was established for the first time, that the Löwdin's G*.C* DNA base pair formed by the mutagenic tautomers can acquire, as the A-T Watson-Crick DNA base pair, four biologically important configurations, namely: Watson-Crick, reverse Watson-Crick, Hoogsteen and reverse Hoogsteen. This fact demonstrates rather unexpected role of the tautomerisation of the one of the Watson-Crick DNA base pairs, in particular, via double proton transfer: exactly the G.C-->G*.C* tautomerisation allows to overcome steric hindrances for the implementation of the above mentioned configurations. Geometric, electron-topological and energetic properties of the H-bonds that stabilise the studied pairs, as well as the energetic characteristics of the latters are presented.

Increased lower limb muscle coactivation reduces gait performance and increases metabolic cost in patients with hereditary spastic paraparesis.

PubMed

Rinaldi, Martina; Ranavolo, Alberto; Conforto, Silvia; Martino, Giovanni; Draicchio, Francesco; Conte, Carmela; Varrecchia, Tiwana; Bini, Fabiano; Casali, Carlo; Pierelli, Francesco; Serrao, Mariano

2017-10-01

The aim of this study was to investigate the lower limb muscle coactivation and its relationship with muscles spasticity, gait performance, and metabolic cost in patients with hereditary spastic paraparesis. Kinematic, kinetic, electromyographic and energetic parameters of 23 patients and 23 controls were evaluated by computerized gait analysis system. We computed ankle and knee antagonist muscle coactivation indexes throughout the gait cycle and during the subphases of gait. Energy consumption and energy recovery were measured as well. In addition to the correlation analysis between coactivation indexes and clinical variables, correlations between coactivation indexes and time-distance, kinematic, kinetic, and energetic parameters were estimated. Increased coactivity indexes of both knee and ankle muscles throughout the gait cycle and during the subphases of gait were observed in patients compared with controls. Energetic parameters were significantly higher in patients than in controls. Both knee and ankle muscle coactivation indexes were positively correlated with knee and ankle spasticity (Ashworth score), respectively. Knee and ankle muscle coactivation indexes were both positively correlated with energy consumption and both negatively correlated with energy recovery. Positive correlations between the Ashworth score and lower limb muscle coactivation suggest that abnormal lower limb muscle coactivation in patients with hereditary spastic paraparesis reflects a primary deficit linked to lower limb spasticity. Furthermore, these abnormalities influence the energetic mechanisms during walking. Identifying excessive muscle coactivation may be helpful in individuating the rehabilitative treatments and designing specific orthosis to restrain spasticity. Copyright © 2017 Elsevier Ltd. All rights reserved.

An algorithm for converting a virtual-bond chain into a complete polypeptide backbone chain

NASA Technical Reports Server (NTRS)

Luo, N.; Shibata, M.; Rein, R.

1991-01-01

A systematic analysis is presented of the algorithm for converting a virtual-bond chain, defined by the coordinates of the alpha-carbons of a given protein, into a complete polypeptide backbone. An alternative algorithm, based upon the same set of geometric parameters used in the Purisima-Scheraga algorithm but with a different "linkage map" of the algorithmic procedures, is proposed. The global virtual-bond chain geometric constraints are more easily separable from the loal peptide geometric and energetic constraints derived from, for example, the Ramachandran criterion, within the framework of this approach.

Research in space physics at the University of Iowa. [astronomical observatories, spaceborne astronomy, satellite observation

NASA Technical Reports Server (NTRS)

Vanallen, J. A.

1974-01-01

Various research projects in space physics are summarized. Emphasis is placed on: (1) the study of energetic particles in outer space and their relationships to electric, magnetic, and electromagnetic fields associated with the earth, the sun, the moon, the planets, and interplanetary medium; (2) observational work on satellites of the earth and the moon, and planetary and interplanetary spacecraft; (3) phenomenological analysis and interpretation; (4) observational work by ground based radio-astronomical and optical techniques; and (5) theoretical problems in plasma physics. Specific fields of current investigations are summarized.

Experiments in monthly mean simulation of the atmosphere with a coarse-mesh general circulation model

NASA Technical Reports Server (NTRS)

Lutz, R. J.; Spar, J.

1978-01-01

The Hansen atmospheric model was used to compute five monthly forecasts (October 1976 through February 1977). The comparison is based on an energetics analysis, meridional and vertical profiles, error statistics, and prognostic and observed mean maps. The monthly mean model simulations suffer from several defects. There is, in general, no skill in the simulation of the monthly mean sea-level pressure field, and only marginal skill is indicated for the 850 mb temperatures and 500 mb heights. The coarse-mesh model appears to generate a less satisfactory monthly mean simulation than the finer mesh GISS model.

QAARM: quasi-anharmonic autoregressive model reveals molecular recognition pathways in ubiquitin

PubMed Central

Savol, Andrej J.; Burger, Virginia M.; Agarwal, Pratul K.; Ramanathan, Arvind; Chennubhotla, Chakra S.

2011-01-01

Motivation: Molecular dynamics (MD) simulations have dramatically improved the atomistic understanding of protein motions, energetics and function. These growing datasets have necessitated a corresponding emphasis on trajectory analysis methods for characterizing simulation data, particularly since functional protein motions and transitions are often rare and/or intricate events. Observing that such events give rise to long-tailed spatial distributions, we recently developed a higher-order statistics based dimensionality reduction method, called quasi-anharmonic analysis (QAA), for identifying biophysically-relevant reaction coordinates and substates within MD simulations. Further characterization of conformation space should consider the temporal dynamics specific to each identified substate. Results: Our model uses hierarchical clustering to learn energetically coherent substates and dynamic modes of motion from a 0.5 μs ubiqutin simulation. Autoregressive (AR) modeling within and between states enables a compact and generative description of the conformational landscape as it relates to functional transitions between binding poses. Lacking a predictive component, QAA is extended here within a general AR model appreciative of the trajectory's temporal dependencies and the specific, local dynamics accessible to a protein within identified energy wells. These metastable states and their transition rates are extracted within a QAA-derived subspace using hierarchical Markov clustering to provide parameter sets for the second-order AR model. We show the learned model can be extrapolated to synthesize trajectories of arbitrary length. Contact: ramanathana@ornl.gov; chakracs@pitt.edu PMID:21685101

Inclusion of trial functions in the Langevin equation path integral ground state method: Application to parahydrogen clusters and their isotopologues

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

Schmidt, Matthew; Constable, Steve; Ing, Christopher

2014-06-21

We developed and studied the implementation of trial wavefunctions in the newly proposed Langevin equation Path Integral Ground State (LePIGS) method [S. Constable, M. Schmidt, C. Ing, T. Zeng, and P.-N. Roy, J. Phys. Chem. A 117, 7461 (2013)]. The LePIGS method is based on the Path Integral Ground State (PIGS) formalism combined with Path Integral Molecular Dynamics sampling using a Langevin equation based sampling of the canonical distribution. This LePIGS method originally incorporated a trivial trial wavefunction, ψ{sub T}, equal to unity. The present paper assesses the effectiveness of three different trial wavefunctions on three isotopes of hydrogen formore » cluster sizes N = 4, 8, and 13. The trial wavefunctions of interest are the unity trial wavefunction used in the original LePIGS work, a Jastrow trial wavefunction that includes correlations due to hard-core repulsions, and a normal mode trial wavefunction that includes information on the equilibrium geometry. Based on this analysis, we opt for the Jastrow wavefunction to calculate energetic and structural properties for parahydrogen, orthodeuterium, and paratritium clusters of size N = 4 − 19, 33. Energetic and structural properties are obtained and compared to earlier work based on Monte Carlo PIGS simulations to study the accuracy of the proposed approach. The new results for paratritium clusters will serve as benchmark for future studies. This paper provides a detailed, yet general method for optimizing the necessary parameters required for the study of the ground state of a large variety of systems.« less

On the interactions between energetic electrons and lightning whistler waves observed at high L-shells on Van Allen Probes

NASA Astrophysics Data System (ADS)

Zheng, H.; Holzworth, R. H., II; Brundell, J. B.; Hospodarsky, G. B.; Jacobson, A. R.; Fennell, J. F.; Li, J.

2017-12-01

Lightning produces strong broadband radio waves, called "sferics", which propagate in the Earth-ionosphere waveguide and are detected thousands of kilometers away from their source. Global real-time detection of lightning strokes including their time, location and energy, is conducted with the World Wide Lightning Location Network (WWLLN). In the ionosphere, these sferics couple into very low frequency (VLF) whistler waves which propagate obliquely to the Earth's magnetic field. A good match has previously been shown between WWLLN sferics and Van Allen Probes lightning whistler waves. It is well known that lightning whistler waves can modify the distribution of energetic electrons in the Van Allen belts by pitch angle scattering into the loss cone, especially at low L-Shells (referred to as LEP - Lightning-induced Electron Precipitation). It is an open question whether lightning whistler waves play an important role at high L-shells. The possible interactions between energetic electrons and lightning whistler waves at high L-shells are considered to be weak in the past. However, lightning is copious, and weak pitch angle scattering into the drift or bounce loss cone would have a significant influence on the radiation belt populations. In this work, we will analyze the continuous burst mode EMFISIS data from September 2012 to 2016, to find out lightning whistler waves above L = 3. Based on that, MAGEIS data are used to study the related possible wave-particle interactions. In this talk, both case study and statistical analysis results will be presented.

A periodic mixed gaussians-plane waves DFT study on simple thiols on Au(111): adsorbate species, surface reconstruction, and thiols functionalization.

PubMed

Rajaraman, Gopalan; Caneschi, Andrea; Gatteschi, Dante; Totti, Federico

2011-03-07

Here we present DFT calculations based on a periodic mixed gaussians/plane waves approach to study the energetics, structure, bonding of SAMs of simple thiols on Au(111). Several open issues such as structure, bonding and the nature of adsorbate are taken into account. We started with methyl thiols (MeSH) on Au(111) to establish the nature of the adsorbate. We have considered several structural models embracing the reconstructed surface scenario along with the MeS˙-Au(ad)-MeS˙ type motif put forward in recent years. Our calculations suggest a clear preference for the homolytic cleavage of the S-H bond leading to a stable MeS˙ on a gold surface. In agreement with the recent literature studies, the reconstructed models of the MeS˙ species are found to be energetically preferred over unreconstructed models. Besides, our calculations reveal that the model with 1:2 Au(ad)/thiols ratio, i.e. MeS˙-Au(ad)-MeS˙, is energetically preferred compared to the clean and 1:1 ratio models, in agreement with the experimental and theoretical evidences. We have also performed Molecular Orbital/Natural Bond Orbital, MO/NBO, analysis to understand the electronic structure and bonding in different structural motifs and many useful insights have been gained. Finally, the studies have then been extended to alkyl thiols of the RSR' (R, R' = Me, Et and Ph) type and here our calculations again reveal a preference for the RS˙ type species adsorption for clean as well as for reconstructed 1:2 Au(ad)/thiols ratio models.

Proximate composition, energetic value, and relative abundance of prey fish from the inshore eastern Bering Sea: Implications for piscivorous predators

USGS Publications Warehouse

Ball, J.R.; Esler, Daniel N.; Schmutz, J.A.

2007-01-01

Changing ocean conditions and subsequent shifts in forage fish communities have been linked to numerical declines of some piscivorous marine birds and mammals in the North Pacific. However, limited information about fish communities is available for some regions, including nearshore waters of the eastern Bering Sea, where many piscivores reside. We determined proximate composition and energetic value of a suite of potential forage fish collected from an estuary on the Yukon-Kuskokwim Delta, Alaska, during 2002 and 2003. Across species, energy density ranged from 14.5 to 20.7 kJ g−1 dry mass and varied primarily as a function of lipid content. Total energy content was strongly influenced by body length and we provide species-specific predictive models of total energy based on this relationship; some models may be improved further by incorporating year and date effects. Based on observed energetic differences, we conclude that variation in fish size, quantity, and species composition of the prey community could have important consequences for piscivorous predators.

Synthesis and Performance Characterization of a Nanocomposite Ternary Thermite: Al/Fe2O3/SiO2

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

Prentice, D; Pantoya, M L; Clapsaddle, B J

2005-02-04

Making solid energetic materials requires the physical mixing of solid fuels and oxidizers or the incorporation of fuel and oxidizing moieties into a single molecule. The former are referred to as composite energetic materials (i.e., thermites, propellants, pyrotechnics) and the latter are deemed monomolecular energetic materials (i.e., explosives). Mass diffusion between the fuel and oxidizer is the rate controlling step for composite reactions while bond breaking and chemical kinetics control monomolecular reactions. Although composites have higher energy densities than monomolecular species, they release that energy over a longer period of time because diffusion controlled reactions are considerably slower than chemistrymore » controlled reactions. Conversely, monomolecular species exhibit greater power due to more rapid kinetics than physically mixed energetics. Reducing the diffusion distance between fuel and oxidizer species within an energetic composite would enhance the reaction rate. Recent advances in nanotechnology have spurred the development of nano-scale fuel and oxidizer particles that can be combined into a composite and effectively reduce diffusion distances to nano-scale dimensions or less. These nanocomposites have the potential to deliver the best of both worlds: high energy density of the physically mixed composite with the high power of the monomolecular species. Toward this end, researchers at Lawrence Livermore National Laboratory (LLNL) developed nano-particle synthesis techniques, based on sol-gel chemistry, for the production of thermite nanocomposites.« less

Radio Bursts as Diagnostics of Relative Abundances in Solar Particles

NASA Astrophysics Data System (ADS)

Cane, H. V.; Richardson, I. G.; von Rosenvinge, T. T.

2008-05-01

Based solely on the presence of associated low frequency type III radio bursts with specific characteristics, Cane et al. (2002) suggested that large solar energetic particle events are likely to include contributions from particles accelerated in the associated flares. Studies using ACE/SIS observations of O and Fe intensity-time profiles have supported this suggestion. Nevertheless, some researchers have argued that particles cannot be flare accelerated if the relative abundances differ from those in the small particle events that are widely accepted to be composed of flare particles. However, based on the radio data, the flare particles in large events are not released at the time of the flare soft X-ray onset but are delayed, either because they are accelerated later or released later. These changed conditions are expected to alter the relative abundances (electrons to protons, heavy to light ions) compared to those associated with small flares. From a comprehensive analysis of the characteristics of the coronal mass ejections (CMEs), flares and radio bursts (at metric and longer wavelengths) associated with the ~340 proton events at >25 MeV that occurred during solar cycle 23, we confirm earlier results (Cane et al. 1986) that the timing of the type III bursts is a reasonable discriminator for the relative abundances at the start of solar particle events. In contrast, the speeds of the associated CMEs do not discriminate events, nor does the presence of meter wavelength type II bursts. Cane, H. V., R. E. McGuire, and T. T. von Rosenvinge (1986), Two classes of solar energetic particle events associated with impulsive and long-duration soft X-ray flares, Astrophys. J., 301, 448. Cane, H. V., W. C. Erickson, and N. P. Prestage (2002), Solar flares, type III radio bursts, coronal mass ejections, and energetic particles, J. Geophys. Res., 107(A10), 1315, doi:10.1029/2001JA000320.

Resonant scattering of energetic electrons in the outer radiation belt by HAARP-induced ELF/VLF waves

NASA Astrophysics Data System (ADS)

Chang, Shanshan; Zhu, Zhengping; Ni, Binbin; Cao, Xing; Luo, Weihua

2016-10-01

Several extremely low-frequency (ELF)/very low-frequency (VLF) wave generation experiments have been performed successfully at High-Frequency Active Auroral Research Program (HAARP) heating facility and the artificial ELF/VLF signals can leak into the outer radiation belt and contribute to resonant interactions with energetic electrons. Based on the artificial wave properties revealed by many of in situ observations, we implement test particle simulations to evaluate the effects of energetic electron resonant scattering driven by the HAARP-induced ELF/VLF waves. The results indicate that for both single-frequency/monotonic wave and multi-frequency/broadband waves, the behavior of each electron is stochastic while the averaged diffusion effect exhibits temporal linearity in the wave-particle interaction process. The computed local diffusion coefficients show that, the local pitch-angle scattering due to HARRP-induced single-frequency ELF/VLF whistlers with an amplitude of ∼10 pT can be intense near the loss cone with a rate of ∼10-2 rad2 s-1, suggesting the feasibility of HAARP-induced ELF/VLF waves for removal of outer radiation belt energetic electrons. In contrast, the energy diffusion of energetic electrons is relatively weak, which confirms that pitch-angle scattering by artificial ELF/VLF waves can dominantly lead to the precipitation of energetic electrons. Moreover, diffusion rates of the discrete, broadband waves, with the same amplitude of each discrete frequency as the monotonic waves, can be much larger, which suggests that it is feasible to trigger a reasonable broadband wave instead of the monotonic wave to achieve better performance of controlled precipitation of energetic electrons. Moreover, our test particle scattering simulation show good agreement with the predictions of the quasi-linear theory, confirming that both methods are applied to evaluate the effects of resonant interactions between radiation belt electrons and artificially generated discrete ELF/VLF waves.

Nanostructure Formation by controlled dewetting on patterned substrates: A combined theoretical, modeling and experimental study.

PubMed

Lu, Liang-Xing; Wang, Ying-Min; Srinivasan, Bharathi Madurai; Asbahi, Mohamed; Yang, Joel K W; Zhang, Yong-Wei

2016-09-01

We perform systematic two-dimensional energetic analysis to study the stability of various nanostructures formed by dewetting solid films deposited on patterned substrates. Our analytical results show that by controlling system parameters such as the substrate surface pattern, film thickness and wetting angle, a variety of equilibrium nanostructures can be obtained. Phase diagrams are presented to show the complex relations between these system parameters and various nanostructure morphologies. We further carry out both phase field simulations and dewetting experiments to validate the analytically derived phase diagrams. Good agreements between the results from our energetic analyses and those from our phase field simulations and experiments verify our analysis. Hence, the phase diagrams presented here provide guidelines for using solid-state dewetting as a tool to achieve various nanostructures.

A B-TOF mass spectrometer for the analysis of ions with extreme high start-up energies.

PubMed

Lezius, M

2002-03-01

Weak magnetic deflection is combined with two acceleration stage time-of-flight mass spectrometry and subsequent position-sensitive ion detection. The experimental method, called B-TOF mass spectrometry, is described with respect to its theoretical background and some experimental results. It is demonstrated that the technique has distinct advantages over other approaches, with special respect to the identification and analysis of very highly energetic ions with an initially large energy broadening (up to 1 MeV) and with high charge states (up to 30+). Similar energetic targets are a common case in intense laser-matter interaction processes found during laser ablation, laser-cluster and laser-molecule interaction and fast particle and x-ray generation from laser-heated plasma. Copyright 2002 John Wiley & Sons, Ltd.

Effect of microstructure on the detonation initiation in energetic materials

NASA Astrophysics Data System (ADS)

Zhang, J.; Jackson, T. L.

2017-12-01

In this work we examine the role of the microstructure on detonation initiation of energetic materials. We solve the reactive Euler equations, with the energy equation augmented by a power deposition term. The deposition term is based on simulations of void collapse at the microscale, modeled at the mesoscale as hot-spots, while the reaction rate at the mesoscale is modeled using density-based kinetics. We carry out two-dimensional simulations of random packs of HMX crystals in a binder. We show that mean particle size, size distribution, and particle shape have a major effect on the transition between detonation and no-detonation, thus highlighting the importance of the microstructure for shock-induced initiation.

Thermodynamic analysis of a new dual evaporator CO2 transcritical refrigeration cycle

NASA Astrophysics Data System (ADS)

Abdellaoui, Ezzaalouni Yathreb; Kairouani, Lakdar Kairouani

2017-03-01

In this work, a new dual-evaporator CO2 transcritical refrigeration cycle with two ejectors is proposed. In this new system, we proposed to recover the lost energy of condensation coming off the gas cooler and operate the refrigeration cycle ejector free and enhance the system performance and obtain dual-temperature refrigeration simultaneously. The effects of some key parameters on the thermodynamic performance of the modified cycle are theoretically investigated based on energetic and exergetic analysis. The simulation results for the modified cycle indicate more effective system performance improvement than the single ejector in the CO2 vapor compression cycle using ejector as an expander ranging up to 46%. The exergetic analysis for this system is made. The performance characteristics of the proposed cycle show its promise in dual-evaporator refrigeration system.

High Level ab initio Predictions of the Energetics of mCO2•(H2O)n (n = 1-3, m = 1-12) Clusters

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

Thanthiriwatte, Sahan; Duke, Jessica R.; Jackson, Virgil E.

Electronic structure calculations at the correlated molecular orbital theory and density functional theory levels have been used to generate a reliable set of clustering energies for up to three water molecules in carbon dioxide clusters up to n = 12. The structures and energetics are dominated by Lewis acid-base interactions with hydrogen bonding interactions playing a lesser energetic role. The actual binding energies are somewhat larger than might be expected. The correlated molecular orbital MP2 method and density functional theory with the ωB97X exchange-correlation functional provide good results for the energetics of the clusters but the B3LYP and ωB97X-D functionalsmore » do not. Seven CO2 molecules form the first solvent shell about a single H2O with four CO2 molecules interacting with the H2O via Lewis acid-base interactions, two CO2 interacting with the H2O by hydrogen bonds, and the seventh CO2 completing the shell. The Lewis acid-base and weak hydrogen bond interactions between the water molecules and the CO2 molecules are strong enough to disrupt the trimer ring configuration for as few as seven CO2 molecules. Calculated 13C NMR chemical shifts for mCO2•(H2O)n show little change with respect to the number of H2O or CO2 molecules in the cluster. The O-H stretching frequencies do exhibit shifts that can provide information about the interactions between water and CO2 molecules.« less

Toward a Molecular Understanding of Energetics in Li–S Batteries Using Nonaqueous Electrolytes: A High-Level Quantum Chemical Study

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

Assary, Rajeev S.; Curtiss, Larry A.; Moore, Jeffrey S.

2014-06-05

The Li-S battery (secondary cell or redox flow) technology is a promising future alternative to the present lithium intercalation-based energy storage and, therefore, a molecular level understanding of the chemical processes and properties such as stability of intermediates, reactivity of polysulfides and reactivity towards the non-aqueous electrolytes in the Li-S batteries is of great interest. In this paper, quantum chemical methods (G4MP2, MP2, and B3LYP) were utilized to compute reduction potentials of lithium polysulfides and polysulfide molecular clusters, energetics of disproportionation and association reactions of likely intermediates, and their reactions with ether-based electrolytes. Based on the computed reaction energetics inmore » solution, a probable mechanism during the discharge process for polysulfide anions and lithium polysulfides in solution is proposed and likely intermediates such as S42-,S32-, S22-, and S31- radical were identified. Additionally, the stability and reactivity of propylene carbonate and tetraglyme solvent molecules were assessed against the above-mentioned intermediates and other reactive species by computing the reaction energetics required to initiate the solvent decomposition reactions in solution. Calculations suggest that the propylene carbonate molecule is unstable against the polysulfide anions such as S22-, S32-, and S42- (ΔH† < 0.8 eV) and highly reactive towards Li2S2 and Li2S3. Even though the tetraglyme solvent molecule exhibits increased stability towards polysulfide anions compared to propylene carbonate, this molecule too is vulnerable to nucleophilic attack from Li2S2 and Li2S3 species in solutions. Hence, a long- term stability of the ether molecules is unlikely if high concentration of these reactive intermediates present in the Li-S energy storage systems.« less

Hole mobility in various transition-metal-oxides doped organic semiconductor films

NASA Astrophysics Data System (ADS)

Yoo, Seung-Jun; Lee, Jeong-Hwan; Kim, Jae-Min; Kim, Jang-Joo

2017-01-01

Hole mobility in various p-doped organic semiconductors possessing different energetic disorder parameters in low-to-moderate doping range is reported. The hole mobility is reduced by orders of magnitude and converged to 10-7-10-6 cm2/Vs at a doping concentration of 5 mol. % for all the materials, even though the pristine organic films possess orders of magnitude of different mobilities from 10-5 to 10-3 cm2/Vs. These results indicate that the ionized dopants behave as traps for generated carriers to reduce the mobility. Further increase in the doping concentration either increases or decreases the mobility depending on the energetic disorder parameters of the organic films. These phenomena are interpreted based on the Coulomb trap depth of the ionized dopants and energetic disorder of the host layers.

Influence of Energetic Disorder on Exciton Lifetime and Photoluminescence Efficiency in Conjugated Polymers.

PubMed

Rörich, Irina; Mikhnenko, Oleksandr V; Gehrig, Dominik; Blom, Paul W M; Crăciun, N Irina

2017-02-16

Using time-resolved photoluminescence (TRPL) spectroscopy the exciton lifetime in a range of conjugated polymers is investigated. For poly(p-phenylenevinylene) (PPV)-based derivatives and a polyspirobifluorene copolymer (PSBF) we find that the exciton lifetime is correlated with the energetic disorder. Better ordered polymers exhibit a single exponential PL decay with exciton lifetimes of a few hundred picoseconds, whereas polymers with a larger degree of disorder show multiexponential PL decays with exciton lifetimes in the nanosecond regime. These observations are consistent with diffusion-limited exciton quenching at nonradiative recombination centers. The measured PL decay time reflects the time that excitons need to diffuse toward these quenching sites. Conjugated polymers with large energetic disorder and thus longer exciton lifetime also exhibit a higher photoluminescence quantum yield due to the slower exciton diffusion toward nonradiative quenching sites.

The energetics of the primary proton transfer in bacteriorhodopsin revisited: it is a sequential light-induced charge separation after all.

PubMed

Braun-Sand, Sonja; Sharma, Pankaz K; Chu, Zhen T; Pisliakov, Andrei V; Warshel, Arieh

2008-05-01

The light-induced proton transport in bacteriorhodopsin has been considered as a model for other light-induced proton pumps. However, the exact nature of this process is still unclear. For example, it is not entirely clear what the driving force of the initial proton transfer is and, in particular, whether it reflects electrostatic forces or other effects. The present work simulates the primary proton transfer (PT) by a specialized combination of the EVB and the QCFF/PI methods. This combination allows us to obtain sufficient sampling and a quantitative free energy profile for the PT at different protein configurations. The calculated profiles provide new insight about energetics of the primary PT and its coupling to the protein conformational changes. Our finding confirms the tentative analysis of an earlier work (A. Warshel, Conversion of light energy to electrostatic energy in the proton pump of Halobacterium halobium, Photochem. Photobiol. 30 (1979) 285-290) and determines that the overall PT process is driven by the energetics of the charge separation between the Schiff base and its counterion Asp85. Apparently, the light-induced relaxation of the steric energy of the chromophore leads to an increase in the ion-pair distance, and this drives the PT process. Our use of the linear response approximation allows us to estimate the change in the protein conformational energy and provides the first computational description of the coupling between the protein structural changes and the PT process. It is also found that the PT is not driven by twist-modulated changes of the Schiff base's pKa, changes in the hydrogen bond directionality, or other non-electrostatic effects. Overall, based on a consistent use of structural information as the starting point for converging free energy calculations, we conclude that the primary event should be described as a light-induced formation of an unstable ground state, whose relaxation leads to charge separation and to the destabilization of the ion-pair state. This provides the driving force for the subsequent PT steps.

Transport of Energetic Ions in the Ring Current During Geomagnetic Storms

NASA Technical Reports Server (NTRS)

Kistler, Lynn M.; Kaufmann, Richard

2001-01-01

In the final year (plus no-cost extentions) of this grant, we have: Used the particle tracing code to perform a systematic study of the expected energy spectra over the full range of local times in the ring current using a variety of electric and magnetic field models. Shown that the Weimer electric field is superior to the Volland-Stern electric field in reproducing the observed energy spectra on the AMPTE CCE spacecraft. Redone our analysis of the pitch angle spectra of energetic ions during storms in the magnetosphere, using a larger data set, and a more reliable classification technique.

Evidence that pitch angle scattering is an important loss mechanism for energetic electrons in the inner radiation belt of Jupiter

NASA Technical Reports Server (NTRS)

Fillius, W.; Mcilwain, C.; Mogro-Campero, A.; Steinberg, G.

1976-01-01

Analysis of data from the Pioneer 10 flyby discloses that pitch angle scattering plays an important part in determining the distribution of energetic electrons in the inner magnetosphere of Jupiter. Angular distributions measured by a Cerenkov detector reveal that redistribution takes place in pitch angle. Additionally, the radial profile of phase space density along the equator demands simultaneous particle losses. The loss rates are too high to be accounted for by synchrotron radiation loss, but are reasonably attributed to pitch angle scattering into the planetary loss cone.

Uncertainty quantification in flux balance analysis of spatially lumped and distributed models of neuron-astrocyte metabolism.

PubMed

Calvetti, Daniela; Cheng, Yougan; Somersalo, Erkki

2016-12-01

Identifying feasible steady state solutions of a brain energy metabolism model is an inverse problem that allows infinitely many solutions. The characterization of the non-uniqueness, or the uncertainty quantification of the flux balance analysis, is tantamount to identifying the degrees of freedom of the solution. The degrees of freedom of multi-compartment mathematical models for energy metabolism of a neuron-astrocyte complex may offer a key to understand the different ways in which the energetic needs of the brain are met. In this paper we study the uncertainty in the solution, using techniques of linear algebra to identify the degrees of freedom in a lumped model, and Markov chain Monte Carlo methods in its extension to a spatially distributed case. The interpretation of the degrees of freedom in metabolic terms, more specifically, glucose and oxygen partitioning, is then leveraged to derive constraints on the free parameters to guarantee that the model is energetically feasible. We demonstrate how the model can be used to estimate the stoichiometric energy needs of the cells as well as the household energy based on the measured oxidative cerebral metabolic rate of glucose and glutamate cycling. Moreover, our analysis shows that in the lumped model the net direction of lactate dehydrogenase (LDH) in the cells can be deduced from the glucose partitioning between the compartments. The extension of the lumped model to a spatially distributed multi-compartment setting that includes diffusion fluxes from capillary to tissue increases the number of degrees of freedom, requiring the use of statistical sampling techniques. The analysis of the distributed model reveals that some of the conclusions valid for the spatially lumped model, e.g., concerning the LDH activity and glucose partitioning, may no longer hold.

[The mechanism of phenoptosis: I. Age-dependent decrease of the overall rate of protein synthesis is caused by the programmed attenuation of bio-energetics].

PubMed

Trubitsyn, A G

2009-01-01

The age-dependent degradation of all vital processes of an organism can be result of influences of destructive factors (the stochastic mechanism of aging), or effect of realizations of the genetic program (phenoptosis). The stochastic free-radical theory of aging dominating now contradicts the set of empirical data, and the semicentenial attempts to create the means to slow down aging did not give any practical results. It makes obvious that the stochastic mechanism of aging is incorrect. At the same time, the alternative mechanism of the programmed aging is not developed yet but preconditions for it development have already been created. It is shown that the genes controlling process of aging exist (contrary to the customary opinion) and the increase in the level of damaged macromolecules (basic postulate of the free-radical theory) can be explained by programmed attenuation of bio-energetics. As the bio-energetics is a driving force of all vital processes, decrease of its level is capable to cause degradation of all functions of an organism. However to transform this postulate into a basis of the theory of phenoptosis it is necessary to show, that attenuation of bio-energetics predetermines such fundamental processes accompanying aging as decrease of the overall rate of protein biosynthesis, restriction of cellular proliferations (Hayflick limit), loss of telomeres etc. This article is the first step in this direction: the natural mechanism of interaction of overall rate of protein synthesis with a level of cellular bio-energetics is shown. This is built-in into the translation machine and based on dependence of recirculation rate of eukaryotic initiation factor 2 (elF2) from ATP/ADP value that is created by mitochondrial bio-energetic machine.

On nonstationarity and rippling of the quasiperpendicular zone of the Earth bow shock: Cluster observations

NASA Astrophysics Data System (ADS)

Lobzin, V. V.; Krasnoselskikh, V. V.; Musatenko, K.; Dudok de Wit, T.

2008-09-01

A new method for remote sensing of the quasiperpendicular part of the bow shock surface is presented. The method is based on analysis of high frequency electric field fluctuations corresponding to Langmuir, upshifted, and downshifted oscillations in the electron foreshock. Langmuir waves usually have maximum intensity at the upstream boundary of this region. All these waves are generated by energetic electrons accelerated by quasiperpendicular zone of the shock front. Nonstationary behavior of the shock, in particular due to rippling, should result in modulation of energetic electron fluxes, thereby giving rise to variations of Langmuir waves intensity. For upshifted and downshifted oscillations, the variations of both intensity and central frequency can be observed. For the present study, WHISPER measurements of electric field spectra obtained aboard Cluster spacecraft are used to choose 48 crossings of the electron foreshock boundary with dominating Langmuir waves and to perform for the first time a statistical analysis of nonstationary behavior of quasiperpendicular zone of the Earth's bow shock. Analysis of hidden periodicities in plasma wave energy reveals shock front nonstationarity in the frequency range 0.33 fBi

Hydrotreater/Distillation Column Hazard Analysis Report Rev. 2

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

Lowry, Peter P.; Wagner, Katie A.

This project Hazard and Risk Analysis Report contains the results of several hazard analyses and risk assessments. An initial assessment was conducted in 2012, which included a multi-step approach ranging from design reviews to a formal What-If hazard analysis. A second What-If hazard analysis was completed during February 2013 to evaluate the operation of the hydrotreater/distillation column processes to be installed in a process enclosure within the Process Development Laboratory West (PDL-West) facility located on the PNNL campus. The qualitative analysis included participation of project and operations personnel and applicable subject matter experts. The analysis identified potential hazardous scenarios, eachmore » based on an initiating event coupled with a postulated upset condition. The unmitigated consequences of each hazardous scenario were generally characterized as a process upset; the exposure of personnel to steam, vapors or hazardous material; a spray or spill of hazardous material; the creation of a flammable atmosphere; or an energetic release from a pressure boundary.« less

Fragment-based virtual screening approach and molecular dynamics simulation studies for identification of BACE1 inhibitor leads.

PubMed

Manoharan, Prabu; Ghoshal, Nanda

2018-05-01

Traditional structure-based virtual screening method to identify drug-like small molecules for BACE1 is so far unsuccessful. Location of BACE1, poor Blood Brain Barrier permeability and P-glycoprotein (Pgp) susceptibility of the inhibitors make it even more difficult. Fragment-based drug design method is suitable for efficient optimization of initial hit molecules for target like BACE1. We have developed a fragment-based virtual screening approach to identify/optimize the fragment molecules as a starting point. This method combines the shape, electrostatic, and pharmacophoric features of known fragment molecules, bound to protein conjugate crystal structure, and aims to identify both chemically and energetically feasible small fragment ligands that bind to BACE1 active site. The two top-ranked fragment hits were subjected for a 53 ns MD simulation. Principle component analysis and free energy landscape analysis reveal that the new ligands show the characteristic features of established BACE1 inhibitors. The potent method employed in this study may serve for the development of potential lead molecules for BACE1-directed Alzheimer's disease therapeutics.

Energetic composite and system with enhanced mechanical sensitivity to initiation of self-sustained reaction

DOEpatents

Gash, Alexander E [Brentwood, CA; Barbee, Jr., Troy W.

2012-05-29

An energetic composition and system using amassed energetic multilayer pieces which are formed from the division, such as for example by cutting, scoring, breaking, crushing, shearing, etc., of a mechanically activatable monolithic energetic multilayer(s) (e.g. macro-scale sheets of multilayer films), for enhancing the sensitivity of the energetic composite and system to mechanical initiation of self-sustained reaction. In particular, mechanical initiation of the energetic composition may be achieved with significantly lower mechanical energy inputs than that typically required for initiating the monolithic energetic multilayers from which it is derived.

Advanced Energetics for Aeronautical Applications. Volume II

NASA Technical Reports Server (NTRS)

Alexander, David S.

2005-01-01

NASA has identified water vapor emission into the upper atmosphere from commercial transport aircraft, particularly as it relates to the formation of persistent contrails, as a potential environmental problem. Since 1999, MSE has been working with NASA-LaRC to investigate the concept of a transport-size emissionless aircraft fueled with liquid hydrogen combined with other possible breakthrough technologies. The goal of the project is to significantly advance air transportation in the next decade and beyond. The power and propulsion (P/P) system currently being studied would be based on hydrogen fuel cells (HFCs) powering electric motors, which drive fans for propulsion. The liquid water reaction product is retained onboard the aircraft until a flight mission is completed. As of now, NASA-LaRC and MSE have identified P/P system components that, according to the high-level analysis conducted to date, are light enough to make the emissionless aircraft concept feasible. Calculated maximum aircraft ranges (within a maximum weight constraint) and other performance predictions are included in this report. This report also includes current information on advanced energy-related technologies, which are still being researched, as well as breakthrough physics concepts that may be applicable for advanced energetics and aerospace propulsion in the future.

The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology.

PubMed

Zhang, Ren-Qin; Lee, Tae-Hun; Yu, Byung-Deok; Stampfl, Catherine; Soon, Aloysius

2012-12-28

As a first step towards a microscopic understanding of single-Pt atom-dispersed catalysts on non-conventional TiN supports, we present density-functional theory (DFT) calculations to investigate the adsorption properties of Pt atoms on the pristine TiN(100) surface, as well as the dominant influence of surface defects on the thermodynamic stability of platinized TiN. Optimized atomic geometries, energetics, and analysis of the electronic structure of the Pt/TiN system are reported for various surface coverages of Pt. We find that atomic Pt does not bind preferably to the clean TiN surface, but under typical PEM fuel cell operating conditions, i.e. strongly oxidizing conditions, TiN surface vacancies play a crucial role in anchoring the Pt atom for its catalytic function. Whilst considering the energetic stability of the Pt/TiN structures under varying N conditions, embedding Pt at the surface N-vacancy site is found to be the most favorable under N-lean conditions. Thus, the system of embedding Pt at the surface N-vacancy sites on TiN(100) surfaces could be promising catalysts for PEM fuel cells.

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

DOEpatents

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.

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

NASA Astrophysics Data System (ADS)

Yoon, Sangcheol; Park, Byoungchoo; Hwang, Inchan

2015-11-01

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.

Brain size and thermoregulation during the evolution of the genus Homo.

PubMed

Naya, Daniel E; Naya, Hugo; Lessa, Enrique P

2016-01-01

Several hypotheses have been proposed to explain the evolution of an energetically costly brain in the genus Homo. Some of these hypotheses are based on the correlation between climatic factors and brain size recorded for this genus during the last millions of years. In this study, we propose a complementary climatic hypothesis that is based on the mechanistic connection between temperature, thermoregulation, and size of internal organs in endothermic species. We hypothesized that global cooling during the last 3.2 my may have imposed an increased energy expenditure for thermoregulation, which in the case of hominids could represent a driver for the evolution of an expanded brain, or at least, it could imply the relaxation of a negative selection pressure acting upon this costly organ. To test this idea, here we (1) assess variation in the energetic costs of thermoregulation and brain maintenance for the last 3.2 my, and (2) evaluate the relationship between Earth temperature and brain maintenance cost for the same period, taking into account the effects of body mass and fossil age. We found that: (1) the energetic cost associated with brain enlargement represents an important fraction (between 47.5% and 82.5%) of the increase in energy needed for thermoregulation; (2) fossil age is a better predictor of brain maintenance cost than Earth temperature, suggesting that (at least) another factor correlated with time was more relevant than ambient temperature in brain size evolution; and (3) there is a significant negative correlation between the energetic cost of brain and Earth temperature, even after accounting for the effect of body mass and fossil age. Thus, our results expand the current energetic framework for the study of brain size evolution in our lineage by suggesting that a fall in Earth temperature during the last millions of years may have facilitated brain enlargement. Copyright © 2015 Elsevier Inc. All rights reserved.

Modeling Electrostatic Fields Generated by Internal Charging of Materials in Space Radiation Environments

NASA Technical Reports Server (NTRS)

Minow, Joseph I.

2011-01-01

Internal charging is a risk to spacecraft in energetic electron environments. DICTAT, NU MIT computational codes are the most widely used engineering tools for evaluating internal charging of insulator materials exposed to these environments. Engineering tools are designed for rapid evaluation of ESD threats, but there is a need for more physics based models for investigating the science of materials interactions with energetic electron environments. Current tools are limited by the physics included in the models and ease of user implementation .... additional development work is needed to improve models.

Acute nutritional ketosis: implications for exercise performance and metabolism

PubMed Central

2014-01-01

Ketone bodies acetoacetate (AcAc) and D-β-hydroxybutyrate (βHB) may provide an alternative carbon source to fuel exercise when delivered acutely in nutritional form. The metabolic actions of ketone bodies are based on sound evolutionary principles to prolong survival during caloric deprivation. By harnessing the potential of these metabolic actions during exercise, athletic performance could be influenced, providing a useful model for the application of ketosis in therapeutic conditions. This article examines the energetic implications of ketone body utilisation with particular reference to exercise metabolism and substrate energetics. PMID:25379174

Mars proton aurora: energy deposition and Lyman-α line profile

NASA Astrophysics Data System (ADS)

Gérard, JC; Hubert, B.; Bisikalo, D. V.; Shematovich, V. I.

2017-09-01

Enhancements of the Lyman-alpha dayglow have been occasionally observed with IUVS on board MAVEN during periods of increased solar wind activity. They are interpreted as signatures of the penetration of energetic protons and H atoms into the Martian atmosphere. We present the results of Monte Carlo simulations of the energy deposition of the proton/H atom beam and the subsequent Lyman-alpha emission. We compare the observed brightness and the altitude of the emission peak with those calculated based on in-situ measurements of the incident energetic protons.

Full-Scale Model of Subionospheric VLF Signal Propagation Based on First-Principles Charged Particle Transport Calculations

NASA Astrophysics Data System (ADS)

Kouznetsov, A.; Cully, C. M.; Knudsen, D. J.

2016-12-01

Changes in D-Region ionization caused by energetic particle precipitation are monitored by the Array for Broadband Observations of VLF/ELF Emissions (ABOVE) - a network of receivers deployed across Western Canada. The observed amplitudes and phases of subionospheric-propagating VLF signals from distant artificial transmitters depend sensitively on the free electron population created by precipitation of energetic charged particles. Those include both primary (electrons, protons and heavier ions) and secondary (cascades of ionized particles and electromagnetic radiation) components. We have designed and implemented a full-scale model to predict the received VLF signals based on first-principle charged particle transport calculations coupled to the Long Wavelength Propagation Capability (LWPC) software. Calculations of ionization rates and free electron densities are based on MCNP-6 (a general-purpose Monte Carlo N- Particle) software taking advantage of its capability of coupled neutron/photon/electron transport and novel library of cross-sections for low-energetic electron and photon interactions with matter. Cosmic ray calculations of background ionization are based on source spectra obtained both from PAMELA direct Cosmic Rays spectra measurements and based on the recently-implemented MCNP 6 galactic cosmic-ray source, scaled using our (Calgary) neutron monitor measurement results. Conversion from calculated fluxes (MCNP F4 tallies) to ionization rates for low-energy electrons are based on the total ionization cross-sections for oxygen and nitrogen molecules from the National Institute of Standard and Technology. We use our model to explore the complexity of the physical processes affecting VLF propagation.

A high-resolution thermoelectric module-based calorimeter for measuring the energetics of isolated ventricular trabeculae at body temperature.

PubMed

Johnston, Callum M; Han, June-Chiew; Ruddy, Bryan P; Nielsen, Poul M F; Taberner, Andrew J

2015-07-15

Isolated ventricular trabeculae are the most common experimental preparations used in the study of cardiac energetics. However, the experiments have been conducted at subphysiological temperatures. We have overcome this limitation by designing and constructing a novel calorimeter with sufficiently high thermal resolution for simultaneously measuring the heat output and force production of isolated, contracting, ventricular trabeculae at body temperature. This development was largely motivated by the need to better understand cardiac energetics by performing such measurements at body temperature to relate tissue performance to whole heart behavior in vivo. Our approach uses solid-state thermoelectric modules, tailored for both temperature sensing and temperature control. The thermoelectric modules have high sensitivity and low noise, which, when coupled with a multilevel temperature control system, enable an exceptionally high temperature resolution with a noise-equivalent power an order of magnitude greater than those of other existing muscle calorimeters. Our system allows us to rapidly and easily change the experimental temperature without disturbing the state of the muscle. Our calorimeter is useful in many experiments that explore the energetics of normal physiology as well as pathophysiology of cardiac muscle. Copyright © 2015 the American Physiological Society.

Radial dependence of solar energetic particles derived from the 15 March 2013 solar energetic particle event and global MHD simulation

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

Wu, Chin-Chun, E-mail: chin-chun.wu@nrl.navy.mil; Plunkett, Simon, E-mail: simon.plunkett@nrl.navy.mil; Liou, Kan, E-mail: kan.liou@jhuapl.edu

2016-03-25

We study an unusual solar energetic particle (SEP) event that was associated with the coronal mass ejection (CME) on March 15, 2013. Enhancements of the SEP fluxes were first detected by the ACE spacecraft at 14:00 UT, ∼7 hours after the onset of the CME (07:00 UT), and the SEP’s peak intensities were recorded ∼36 hours after the onset of the CME. Our recent study showed that the CME-driven shock Mach number, based on a global three-dimensional (3-D) magnetohydrodynamic (MHD) simulation, is well correlated with the time-intensity of 10-30 MeV and 30-80 MeV protons. Here we focus on the radial dependence (r{supmore » −α}) of {sup 4}He (3.43-41.2 MeV/n) and O (7.30-89.8 MeV/n) energetic particles from ACE/SIS. It is found that the scaling factor (α) ranges between 2 and 4 for most of the energy channels. We also found that the correlation coefficients tend to increase with SEP energies.« less

Swimming and diving energetics in dolphins: a stroke-by-stroke analysis for predicting the cost of flight responses in wild odontocetes.

PubMed

Williams, Terrie M; Kendall, Traci L; Richter, Beau P; Ribeiro-French, Courtney R; John, Jason S; Odell, Kim L; Losch, Barbara A; Feuerbach, David A; Stamper, M Andrew

2017-03-15

Exponential increases in hydrodynamic drag and physical exertion occur when swimmers move quickly through water, and underlie the preference for relatively slow routine speeds by marine mammals regardless of body size. Because of this and the need to balance limited oxygen stores when submerged, flight (escape) responses may be especially challenging for this group. To examine this, we used open-flow respirometry to measure the energetic cost of producing a swimming stroke during different levels of exercise in bottlenose dolphins ( Tursiops truncatus ). These data were then used to model the energetic cost of high-speed escape responses by other odontocetes ranging in mass from 42 to 2738 kg. The total cost per stroke during routine swimming by dolphins, 3.31±0.20 J kg -1  stroke -1 , was doubled during maximal aerobic performance. A comparative analysis of locomotor costs (LC; in J kg -1  stroke -1 ), representing the cost of moving the flukes, revealed that LC during routine swimming increased with body mass ( M ) for odontocetes according to LC=1.46±0.0005 M ; a separate relationship described LC during high-speed stroking. Using these relationships, we found that continuous stroking coupled with reduced glide time in response to oceanic noise resulted in a 30.5% increase in metabolic rate in the beaked whale, a deep-diving odontocete considered especially sensitive to disturbance. By integrating energetics with swimming behavior and dive characteristics, this study demonstrates the physiological consequences of oceanic noise on diving mammals, and provides a powerful tool for predicting the biological significance of escape responses by cetaceans facing anthropogenic disturbances. © 2017. Published by The Company of Biologists Ltd.

Statistical analysis of MMS observations of energetic electron escape observed at/beyond the dayside magnetopause

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

Cohen, Ian J.; Mauk, Barry H.; Anderson, Brian J.

Here, observations from the Energetic Particle Detector (EPD) instrument suite aboard the Magnetospheric Multiscale (MMS) spacecraft show that energetic (greater than tens of keV) magnetospheric particle escape into the magnetosheath occurs commonly across the dayside. This includes the surprisingly frequent observation of magnetospheric electrons in the duskside magnetosheath, an unexpected result given assumptions regarding magnetic drift shadowing. The 238 events identified in the 40 keV electron energy channel during the first MMS dayside season that exhibit strongly anisotropic pitch angle distributions indicating monohemispheric field-aligned streaming away from the magnetopause. A review of the extremely rich literature of energetic electron observationsmore » beyond the magnetopause is provided to place these new observations into historical context. Despite the extensive history of such research, these new observations provide a more comprehensive data set that includes unprecedented magnetic local time (MLT) coverage of the dayside equatorial magnetopause/magnetosheath. These data clearly highlight the common escape of energetic electrons along magnetic field lines concluded to have been reconnected across the magnetopause. While these streaming escape events agree with prior studies which show strong correlation with geomagnetic activity (suggesting a magnetotail source) and occur most frequently during periods of southward IMF, the high number of duskside events is unexpected and previously unobserved. Although the lowest electron energy channel was the focus of this study, the events reported here exhibit pitch angle anisotropies indicative of streaming up to 200 keV, which could represent the magnetopause loss of >1 MeV electrons from the outer radiation belt.« less

PUCA pump and IABP comparison: analysis of hemodynamic and energetic effects using a digital computer model of the circulation.

PubMed

Fresiello, Libera; Gu, Y John; Ferrari, Gianfranco; Di Molfetta, Arianna; Rakhorst, Gerhard

2011-05-01

The pulsatile catheter pump (PUCA pump) is a left ventricular assist device that provides additional flow to the left ventricle. It is usually run in order to ensure a counterpulsation effect, as in the case of the intra-aortic balloon pump (IABP). Because of this similarity, a comparison between the PUCA pump and the IABP was conducted from both the hemodynamic and energetic points of view. Numerical models of the two devices were created and connected to the CARDIOSIM cardiovascular simulator. The PUCA and IABP models were then verified using in vivo experimental data and literature data, respectively. Numerical experiments were conducted for different values of left ventricular end systolic elastance (Els) and systemic arterial compliance (Csa). The energetic comparison was conducted taking into account the diastolic pressure time index and the endocardial viability ratio. Hemodynamic results expressed as cardiac output (CO) and mean coronary blood flow (CBF) show that both the IABP and the PUCA pump efficacy decrease with higher values of Els and Csa. The IABP especially shows higher sensitivity to these parameters, to the extent that in some cases CO actually drops and CBF does not increase. On the other hand, for lower values of Csa, IABP performance improves so much that the PUCA pump flow needs to be increased in order to ensure a hemodynamic effect comparable to that of the IABP. Energetic results show a trend similar to the hemodynamic ones. The study will be continued by investigating other energetic variables and the autonomic response of the cardiovascular system.

Packing interface energetics in different crystal forms of the λ Cro dimer.

PubMed

Ahlstrom, Logan S; Miyashita, Osamu

2014-07-01

Variation among crystal structures of the λ Cro dimer highlights conformational flexibility. The structures range from a wild type closed to a mutant fully open conformation, but it is unclear if each represents a stable solution state or if one may be the result of crystal packing. Here we use molecular dynamics (MD) simulation to investigate the energetics of crystal packing interfaces and the influence of site-directed mutagenesis on them in order to examine the effect of crystal packing on wild type and mutant Cro dimer conformation. Replica exchange MD of mutant Cro in solution shows that the observed conformational differences between the wild type and mutant protein are not the direct consequence of mutation. Instead, simulation of Cro in different crystal environments reveals that mutation affects the stability of crystal forms. Molecular Mechanics Poisson-Boltzmann Surface Area binding energy calculations reveal the detailed energetics of packing interfaces. Packing interfaces can have diverse properties in strength, energetic components, and some are stronger than the biological dimer interface. Further analysis shows that mutation can strengthen packing interfaces by as much as ∼5 kcal/mol in either crystal environment. Thus, in the case of Cro, mutation provides an additional energetic contribution during crystal formation that may stabilize a fully open higher energy state. Moreover, the effect of mutation in the lattice can extend to packing interfaces not involving mutation sites. Our results provide insight into possible models for the effect of crystallization on Cro conformational dynamics and emphasize careful consideration of protein crystal structures. © 2013 Wiley Periodicals, Inc.

Packing Interface Energetics in Different Crystal Forms of the λ Cro Dimer

PubMed Central

Ahlstrom, Logan S.; Miyashita, Osamu

2014-01-01

Variation among crystal structures of the λ Cro dimer highlights conformational flexibility. The structures range from a wild type closed to a mutant fully open conformation, but it is unclear if each represents a stable solution state or if one may be the result of crystal packing. Here we use molecular dynamics (MD) simulation to investigate the energetics of crystal packing interfaces and the influence of site-directed mutagenesis on them, in order to examine the effect of crystal packing on wild type and mutant Cro dimer conformation. Replica exchange MD of mutant Cro in solution shows that the observed conformational differences between the wild type and mutant protein are not the direct consequence of mutation. Instead, simulation of Cro in different crystal environments reveals that mutation affects the stability of crystal forms. Molecular Mechanics Poisson-Boltzmann Surface Area binding energy calculations reveal the detailed energetics of packing interfaces. Packing interfaces can have diverse properties in strength, energetic components, and some are stronger than the biological dimer interface. Further analysis shows that mutation can strengthen packing interfaces by as much as ~5 kcal/mol in either crystal environment. Thus, in the case of Cro, mutation provides an additional energetic contribution during crystal formation that may stabilize a fully open higher energy state. Moreover, the effect of mutation in the lattice can extend to packing interfaces not involving mutation sites. Our results provide insight into possible models for the effect of crystallization on Cro conformational dynamics and emphasize careful consideration of protein crystal structures. PMID:24218107

Statistical analysis of MMS observations of energetic electron escape observed at/beyond the dayside magnetopause

DOE PAGES

Cohen, Ian J.; Mauk, Barry H.; Anderson, Brian J.; ...

2017-08-01

Here, observations from the Energetic Particle Detector (EPD) instrument suite aboard the Magnetospheric Multiscale (MMS) spacecraft show that energetic (greater than tens of keV) magnetospheric particle escape into the magnetosheath occurs commonly across the dayside. This includes the surprisingly frequent observation of magnetospheric electrons in the duskside magnetosheath, an unexpected result given assumptions regarding magnetic drift shadowing. The 238 events identified in the 40 keV electron energy channel during the first MMS dayside season that exhibit strongly anisotropic pitch angle distributions indicating monohemispheric field-aligned streaming away from the magnetopause. A review of the extremely rich literature of energetic electron observationsmore » beyond the magnetopause is provided to place these new observations into historical context. Despite the extensive history of such research, these new observations provide a more comprehensive data set that includes unprecedented magnetic local time (MLT) coverage of the dayside equatorial magnetopause/magnetosheath. These data clearly highlight the common escape of energetic electrons along magnetic field lines concluded to have been reconnected across the magnetopause. While these streaming escape events agree with prior studies which show strong correlation with geomagnetic activity (suggesting a magnetotail source) and occur most frequently during periods of southward IMF, the high number of duskside events is unexpected and previously unobserved. Although the lowest electron energy channel was the focus of this study, the events reported here exhibit pitch angle anisotropies indicative of streaming up to 200 keV, which could represent the magnetopause loss of >1 MeV electrons from the outer radiation belt.« less

A dynamical perspective on the energetic particles precipitation-middle atmosphere interaction

NASA Astrophysics Data System (ADS)

Karami, Khalil; Sinnhuber, Miriam; Versick, Stefan; Braesicke, Peter

2015-04-01

Energetic particles including protons, electrons and heavier ions, enter the Earth's atmosphere over polar region of both hemispheres, where the geomagnetic lines are considered to be open and connected to the interplanetary medium. This condition allows direct access for energetic particles of solar or galactic origin to directly deposit their own energy into the middle and upper atmosphere. Such particle precipitations can greatly disturb the chemical composition of the upper and middle atmosphere. At polar latitudes, these particles have the potential to penetrate from thermosphere deep into the mesosphere and in rare occasions into the stratosphere. The most important are changes to the budget of atmospheric nitric oxides, NOy, and to atmospheric reactive hydrogen oxides, HOx, which both contribute to ozone loss in the stratosphere and mesosphere. The chemistry-climate general circulation model ECHAM5/MESSy is used to investigate the impact of changed ozone concentration due to energetic particles precipitation on temperatures and wind fields. The simulated anomalies of both zonal mean temperature and zonal wind suggest that these changes are very unlikely to be caused in situ by ozone depletion and indirect dynamical condition is important. The results of our simulations suggests that ozone perturbation is a starting point for a chain of processes resulting in temperature and circulation changes in many areas of the atmosphere. Different dynamical analysis (e.g., frequency of sudden stratospheric warming, dates of stratospheric final warming, divergence of Eliassen-Palm flux and refractive index of planetary waves) are performed to investigate the impact of ozone anomaly originated from high energetic particle precipitation on middle atmospheric temperature and circulation.

What have we learned about the energetic particle dynamics in the inner belt and slot region from Van Allen Probes and CSSWE missions?

NASA Astrophysics Data System (ADS)

Li, Xinlin; Selesnick, Richard; Zhao, Hong; Baker, Dan; Jaynes, Allison; Kanekal, Shrikanth; Bern Blake, J.

2017-04-01

Comprehensive measurements of energetic protons (10s of MeV) in the inner belt (L<2) and slot region (21.6 MeV) measurements cannot be distinguished from the background. Analysis on sub-MeV electrons data in the inner belt and slot region from the Magnetic Electron Ion Spectrometer (MagEIS) on board Van Allen Probes revealed rather complex pitch angle distribution of these energetic electrons, with the 90 deg-minimum (butterfly) pitch angle distribution dominating near the magnetic equator, which has inspired a great deal of theoretical interest in an attempt to explain such a peculiar pitch angle distribution. These are part of a summary of the most recent measurements and understanding of the dynamics of energetic particles in the inner zone and slot region to be exhibited and discussed in this presentation.

Statistical analysis of MMS observations of energetic electron escape observed at/beyond the dayside magnetopause

NASA Astrophysics Data System (ADS)

Cohen, Ian J.; Mauk, Barry H.; Anderson, Brian J.; Westlake, Joseph H.; Sibeck, David G.; Turner, Drew L.; Fennell, Joseph F.; Blake, J. Bern; Jaynes, Allison N.; Leonard, Trevor W.; Baker, Daniel N.; Spence, Harlan E.; Reeves, Geoff D.; Giles, Barbara J.; Strangeway, Robert J.; Torbert, Roy B.; Burch, James L.

2017-09-01

Observations from the Energetic Particle Detector (EPD) instrument suite aboard the Magnetospheric Multiscale (MMS) spacecraft show that energetic (greater than tens of keV) magnetospheric particle escape into the magnetosheath occurs commonly across the dayside. This includes the surprisingly frequent observation of magnetospheric electrons in the duskside magnetosheath, an unexpected result given assumptions regarding magnetic drift shadowing. The 238 events identified in the 40 keV electron energy channel during the first MMS dayside season that exhibit strongly anisotropic pitch angle distributions indicating monohemispheric field-aligned streaming away from the magnetopause. A review of the extremely rich literature of energetic electron observations beyond the magnetopause is provided to place these new observations into historical context. Despite the extensive history of such research, these new observations provide a more comprehensive data set that includes unprecedented magnetic local time (MLT) coverage of the dayside equatorial magnetopause/magnetosheath. These data clearly highlight the common escape of energetic electrons along magnetic field lines concluded to have been reconnected across the magnetopause. While these streaming escape events agree with prior studies which show strong correlation with geomagnetic activity (suggesting a magnetotail source) and occur most frequently during periods of southward IMF, the high number of duskside events is unexpected and previously unobserved. Although the lowest electron energy channel was the focus of this study, the events reported here exhibit pitch angle anisotropies indicative of streaming up to 200 keV, which could represent the magnetopause loss of >1 MeV electrons from the outer radiation belt.

Effects of sugar functional groups, hydrophobicity, and fluorination on carbohydrate-DNA stacking interactions in water.

PubMed

Lucas, Ricardo; Peñalver, Pablo; Gómez-Pinto, Irene; Vengut-Climent, Empar; Mtashobya, Lewis; Cousin, Jonathan; Maldonado, Olivia S; Perez, Violaine; Reynes, Virginie; Aviñó, Anna; Eritja, Ramón; González, Carlos; Linclau, Bruno; Morales, Juan C

2014-03-21

Carbohydrate-aromatic interactions are highly relevant for many biological processes. Nevertheless, experimental data in aqueous solution relating structure and energetics for sugar-arene stacking interactions are very scarce. Here, we evaluate how structural variations in a monosaccharide including carboxyl, N-acetyl, fluorine, and methyl groups affect stacking interactions with aromatic DNA bases. We find small differences on stacking interaction among the natural carbohydrates examined. The presence of fluorine atoms within the pyranose ring slightly increases the interaction with the C-G DNA base pair. Carbohydrate hydrophobicity is the most determinant factor. However, gradual increase in hydrophobicity of the carbohydrate does not translate directly into a steady growth in stacking interaction. The energetics correlates better with the amount of apolar surface buried upon sugar stacking on top of the aromatic DNA base pair.

Unreacted equation of states of typical energetic materials under static compression: A review

NASA Astrophysics Data System (ADS)

Zhaoyang, Zheng; Jijun, Zhao

2016-07-01

The unreacted equation of state (EOS) of energetic materials is an important thermodynamic relationship to characterize their high pressure behaviors and has practical importance. The previous experimental and theoretical works on the equation of state of several energetic materials including nitromethane, 1,3,5-trinitrohexahydro-1,3,5-triazine (RDX), 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX), hexanitrostilbene (HNS), hexanitrohexaazaisowurtzitane (HNIW or CL-20), pentaerythritol tetranitrate (PETN), 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105), triamino-trinitrobenzene (TATB), 1,1-diamino-2,2-dinitroethene (DADNE or FOX-7), and trinitrotoluene (TNT) are reviewed in this paper. The EOS determined from hydrostatic and non-hydrostatic compressions are discussed and compared. The theoretical results based on ab initio calculations are summarized and compared with the experimental data. Project supported by the National Natural Science Foundation of China (Grant Nos. 11174045 and 11404050).

Simulation of high-energy radiation belt electron fluxes using NARMAX-VERB coupled codes

PubMed Central

Pakhotin, I P; Drozdov, A Y; Shprits, Y Y; Boynton, R J; Subbotin, D A; Balikhin, M A

2014-01-01

This study presents a fusion of data-driven and physics-driven methodologies of energetic electron flux forecasting in the outer radiation belt. Data-driven NARMAX (Nonlinear AutoRegressive Moving Averages with eXogenous inputs) model predictions for geosynchronous orbit fluxes have been used as an outer boundary condition to drive the physics-based Versatile Electron Radiation Belt (VERB) code, to simulate energetic electron fluxes in the outer radiation belt environment. The coupled system has been tested for three extended time periods totalling several weeks of observations. The time periods involved periods of quiet, moderate, and strong geomagnetic activity and captured a range of dynamics typical of the radiation belts. The model has successfully simulated energetic electron fluxes for various magnetospheric conditions. Physical mechanisms that may be responsible for the discrepancies between the model results and observations are discussed. PMID:26167432

Application of nonlocal plasma technology for controlling plasma conductivity

NASA Astrophysics Data System (ADS)

Yuan, Chengxun; Demidov, V. I.; Kudryavtsev, A. A.; Kurlyandskaya, I. P.; Rudakova, T. V.; Zhou, Z. X.

2017-10-01

A promising approach for better control of the plasma parameters involves the exploitation of peculiarities of plasmas with a nonlocal electron energy distribution. Nonlocal plasma technology (NLP-technology) is based on the effect of energetic electrons in the plasma volume. In this work, an experimental study of influence of the chemo-ionization processes on non-stationary plasma conductivity has been conducted. Due to energetic, supra-thermal electrons, which appear in the chemo-ionization reactions, the highly non-equilibrium and time dependent nonlocal electron energy distribution function is formed. In such a plasma thermal electrons always have positive conductivity (mobility), while supra-thermal, energetic electrons may have negative conductivity in heavy (argon, krypton and xenon) noble gases dependently on conditions. Experiments demonstrate that this effect may lead to the non-monotonic temporal behavior of plasma conductivity and may potentially create the negative electron mobility.

The ion environment near Europa and its role in surface energetics

NASA Astrophysics Data System (ADS)

Paranicas, C.; Ratliff, J. M.; Mauk, B. H.; Cohen, C.; Johnson, R. E.

2002-03-01

This paper gives the composition, energy spectra, and time variability of energetic ions measured just upstream of Europa. From 100 keV to 100 MeV, ion intensities vary by less than a factor of ~5 among Europa passes considered between 1997 and 2000. We use the data to estimate the radiation dose rate into Europa's surface for depths 0.01 mm - 1 m. We find that in a critical fraction of the upper layer on Europa's trailing hemisphere, energetic electrons are the principal agent for radiolysis, and their bremsstrahlung photon products, not included in previous studies, dominate the dose below about 1 m. Because ion bombardment is more uniform across Europa's surface, the radiation dose on the leading hemisphere is dominated by the proton flux. Differences exist between this calculation and published doses based on the E4 wake pass. For instance, proton doses presented here are much greater below 1 mm.

Nanostructure Formation by controlled dewetting on patterned substrates: A combined theoretical, modeling and experimental study

PubMed Central

Lu, Liang-Xing; Wang, Ying-Min; Srinivasan, Bharathi Madurai; Asbahi, Mohamed; Yang, Joel K. W.; Zhang, Yong-Wei

2016-01-01

We perform systematic two-dimensional energetic analysis to study the stability of various nanostructures formed by dewetting solid films deposited on patterned substrates. Our analytical results show that by controlling system parameters such as the substrate surface pattern, film thickness and wetting angle, a variety of equilibrium nanostructures can be obtained. Phase diagrams are presented to show the complex relations between these system parameters and various nanostructure morphologies. We further carry out both phase field simulations and dewetting experiments to validate the analytically derived phase diagrams. Good agreements between the results from our energetic analyses and those from our phase field simulations and experiments verify our analysis. Hence, the phase diagrams presented here provide guidelines for using solid-state dewetting as a tool to achieve various nanostructures. PMID:27580943

Comparison of Forecast and Observed Energetics

NASA Technical Reports Server (NTRS)

Baker, W. E.; Brin, Y.

1985-01-01

An energetics analysis scheme was developed to compare the observed kinetic energy balance over North America with that derived from forecast cyclone case. It is found that: (1) the observed and predicted kinetic energy and eddy conversion are in good qualitative agreement, although the model eddy conversion tends to be 2 to 3 times stronger than the observed values. The eddy conversion which is stronger in the 12 h forecast than in observations and may be due to several factors is studied; (2) vertical profiles of kinetic energy generation and dissipation exhibit lower and upper tropospheric maxima in both the forecast and observations; and (3) a lag in the observational analysis with the maximum in the observed kinetic energy occurring at 0000 GMT 14 January over the same region as the maximum Eddy conversion 12 h earlier is noted.

Decoupling the Arrhenius equation via mechanochemistry.

PubMed

Andersen, Joel M; Mack, James

2017-08-01

Mechanochemistry continues to reveal new possibilities in chemistry including the opportunity for "greening" reactions. Nevertheless, a clear understanding of the energetic transformations within mechanochemical systems remains elusive. We employed a uniquely modified ball mill and strategically chosen Diels-Alder reactions to evaluate the role of several ball-milling variables. This revealed three different energetic regions that we believe are defining characteristics of most, if not all, mechanochemical reactors. Relative to the locations of a given ball mill's regions, activation energy determines whether a reaction is energetically easy (Region I), challenging (Region II), or unreasonable (Region III) in a given timeframe. It is in Region II, that great sensitivity to mechanochemical conditions such as vial material and oscillation frequency emerge. Our unique modifications granted control of reaction vessel temperature, which in turn allowed control of the locations of Regions I, II, and III for our mill. Taken together, these results suggest envisioning vibratory mills (and likely other mechanochemical methodologies) as molecular-collision facilitating devices that act upon molecules occupying a thermally-derived energy distribution. This unifies ball-milling energetics with solution-reaction energetics via a common tie to the Arrhenius equation, but gives mechanochemistry the unique opportunity to influence either half of the equation. In light of this, we discuss a strategy for translating solvent-based reaction conditions to ball milling conditions. Lastly, we posit that the extra control via frequency factor grants mechanochemistry the potential for greater selectivity than conventional solution reactions.

Inner Radiation Belt Representation of the Energetic Electron Environment: Model and Data Synthesis Using the Salammbo Radiation Belt Transport Code and Los Alamos Geosynchronous and GPS Energetic Particle Data

NASA Technical Reports Server (NTRS)

Friedel, R. H. W.; Bourdarie, S.; Fennell, J.; Kanekal, S.; Cayton, T. E.

2004-01-01

The highly energetic electron environment in the inner magnetosphere (GEO inward) has received a lot of research attention in resent years, as the dynamics of relativistic electron acceleration and transport are not yet fully understood. These electrons can cause deep dielectric charging in any space hardware in the MEO to GEO region. We use a new and novel approach to obtain a global representation of the inner magnetospheric energetic electron environment, which can reproduce the absolute environment (flux) for any spacecraft orbit in that region to within a factor of 2 for the energy range of 100 KeV to 5 MeV electrons, for any levels of magnetospheric activity. We combine the extensive set of inner magnetospheric energetic electron observations available at Los Alamos with the physics based Salammbo transport code, using the data assimilation technique of "nudging". This in effect input in-situ data into the code and allows the diffusion mechanisms in the code to interpolate the data into regions and times of no data availability. We present here details of the methods used, both in the data assimilation process and in the necessary inter-calibration of the input data used. We will present sample runs of the model/data code and compare the results to test spacecraft data not used in the data assimilation process.

Complementarity of stability patches at the interfaces of protein complexes: Implication for the structural organization of energetic hot spots.

PubMed

Kuttner, Yosef Y; Engel, Stanislav

2018-02-01

A rational design of protein complexes with defined functionalities and of drugs aimed at disrupting protein-protein interactions requires fundamental understanding of the mechanisms underlying the formation of specific protein complexes. Efforts to develop efficient small-molecule or protein-based binders often exploit energetic hot spots on protein surfaces, namely, the interfacial residues that provide most of the binding free energy in the complex. The molecular basis underlying the unusually high energy contribution of the hot spots remains obscure, and its elucidation would facilitate the design of interface-targeted drugs. To study the nature of the energetic hot spots, we analyzed the backbone dynamic properties of contact surfaces in several protein complexes. We demonstrate that, in most complexes, the backbone dynamic landscapes of interacting surfaces form complementary "stability patches," in which static areas from the opposing surfaces superimpose, and that these areas are predominantly located near the geometric center of the interface. We propose that a diminished enthalpy-entropy compensation effect augments the degree to which residues positioned within the complementary stability patches contribute to complex affinity, thereby giving rise to the energetic hot spots. These findings offer new insights into the nature of energetic hot spots and the role that backbone dynamics play in facilitating intermolecular recognition. Mapping the interfacial stability patches may provide guidance for protein engineering approaches aimed at improving the stability of protein complexes and could facilitate the design of ligands that target complex interfaces. © 2017 Wiley Periodicals, Inc.

Near-Resonant Thermomechanics of Energetic and Mock Energetic Composite Materials

DTIC Science & Technology

2016-11-01

munition design . 15. SUBJECT TERMS Energetic Materials; Explosives; Mechanical Vibration; Thermomechanics; Damping; Plasticity 16. SECURITY...preliminary computational modeling tools, which can be used to predict material response during energetic material formulation and munition design . Key...which can be used to predict material response during energetic material formulation and munition design . More specifically, Task Order 0001

A Lunar-Based Spacecraft Propulsion Concept - The Ion Beam Sail

NASA Technical Reports Server (NTRS)

Brown, Ian G.; Lane, John E.; Youngquist, Robert C.

2006-01-01

We describe a concept for spacecraft propulsion by means of an energetic ion beam, with the ion source fixed at the spacecraft starting point (e.g., a lunar-based ion beam generator) and not onboard the vessel. This approach avoids the substantial mass penalty associated with the onboard ion source and power supply hardware, and vastly more energetic ion beam systems can be entertained. We estimate the ion beam parameters required for various scenarios, and consider some of the constraints limiting the concept. We find that the "ion beam sail' approach can be viable and attractive for journey distances not too great, for example within the Earth-Moon system, and could potentially provide support for journeys to the inner planets.

Explosive materials equivalency, test methods and evaluation

NASA Technical Reports Server (NTRS)

Koger, D. M.; Mcintyre, F. L.

1980-01-01

Attention is given to concepts of explosive equivalency of energetic materials based on specific airblast parameters. A description is provided of a wide bandwidth high accuracy instrumentation system which has been used extensively in obtaining pressure time profiles of energetic materials. The object of the considered test method is to determine the maximum output from the detonation of explosive materials in terms of airblast overpressure and positive impulse. The measured pressure and impulse values are compared with known characteristics of hemispherical TNT data to determine the equivalency of the test material in relation to TNT. An investigation shows that meaningful comparisons between various explosives and a standard reference material such as TNT should be based upon the same parameters. The tests should be conducted under the same conditions.

Energetic ion loss detector on the Alcator C-Mod tokamak.

PubMed

Pace, D C; Granetz, R S; Vieira, R; Bader, A; Bosco, J; Darrow, D S; Fiore, C; Irby, J; Parker, R R; Parkin, W; Reinke, M L; Terry, J L; Wolfe, S M; Wukitch, S J; Zweben, S J

2012-07-01

A scintillator-based energetic ion loss detector has been successfully commissioned on the Alcator C-Mod tokamak. This probe is located just below the outer midplane, where it captures ions of energies up to 2 MeV resulting from ion cyclotron resonance heating. After passing through a collimating aperture, ions impact different regions of the scintillator according to their gyroradius (energy) and pitch angle. The probe geometry and installation location are determined based on modeling of expected lost ions. The resulting probe is compact and resembles a standard plasma facing tile. Four separate fiber optic cables view different regions of the scintillator to provide phase space resolution. Evolving loss levels are measured during ion cyclotron resonance heating, including variation dependent upon individual antennae.

The metal-carbonyl bond in Ni(CO)4 and Fe(CO)5 - A clear-cut analysis

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.; Bagus, P. S.

1984-01-01

A detailed analysis of the metal-carbonyl bonding in Ni(CO)4 and Fe(CO)5, based on the newly developed contained space orbital variation (CSOV) method, is carried out to investigate various contributing factors to the interaction. Three aspects about the metal-CO interaction are presented: (1) the frozen orbital repulsion between the metal 4s and the CO is large; (2) the metal to CO pi donation is energetically much more important than the CO to the metal sigma donation; and (3) the metal 4s and 4p orbitals make a very small contribution (smaller than 0.4 eV) to the interaction energy; the largest portion of this contribution arises from the CO to metal sigma donation.

Rocket measurements of energetic particles in the midlatitude precipitation zone

NASA Technical Reports Server (NTRS)

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.

Electromagnetic cyclotron-loss-cone instability associated with weakly relativistic electrons

NASA Technical Reports Server (NTRS)

Wong, H. K.; Wu, C. S.; Ke, F. J.; Schneider, R. S.; Ziebell, L. F.

1982-01-01

The amplification of fast extraordinary mode waves at frequencies very close to the electron cyclotron frequency, due to the presence of a population of energetic electrons with a loss-cone type distribution, is studied. Low-energy background electrons are included in the analysis. Two types of loss-cone distribution functions are considered, and it is found that the maximum growth rates for both distribution functions are of the same order of magnitude. When the thermal effects of the energetic electrons are included in the dispersion equation, the real frequencies of the waves are lower than those obtained by using the cold plasma approximation. This effect tends to enhance the growth rate. An idealized case including a parallel electric field such that the distribution function of the trapped energetic electrons is modified is also considered. It is assumed that the parallel electric field can remove the low-energy background electrons away from the source region of radiation. Both these effects increase the growth rate.

Triaminoguanidinium dinitramide-calculations, synthesis and characterization of a promising energetic compound.

PubMed

Klapötke, Thomas M; Stierstorfer, Jörg

2008-08-07

The highly energetic compound 1,3,5-triaminoguanidinium dinitramide (1) was prepared in high yield (82%) according to a new synthesis by the reaction of potassium dinitramide and triaminoguanidinium perchlorate. The heat of formation was calculated in an extensive computational study (CBS-4M). With this the detonation parameters of compound were computed using the EXPLO5 software: D = 8796 m s(-1), p = 299 kbar. In addition, a full characterization of the chemical properties (single X-ray diffraction, IR and Raman spectroscopy, multinuclear NMR spectroscopy, mass spectrometry and elemental analysis) as well as of the energetic characteristics (differential scanning calorimetry, thermal safety calorimetry, impact, friction and electrostatic tests) is given in this work. Due to the high impact (2 J) and friction sensitivity (24 N) several attempts to reduce these sensitivities were performed by the addition of wax. The performance of was tested applying a "Koenen" steel sleeve test resulting in a critical diameter of > or =10 mm.

Biomarker for Space Radiation Risk: Painting Analysis of Chromosome Aberrations Induced by Energetic Heavy Ions in Human Cells

NASA Technical Reports Server (NTRS)

Hada, Megumi; George, Kerry; Cucinotta, Francis A.; Wu, Honglu

2007-01-01

Energetic heavy ions pose a great health risk to astronauts in extended ISS and future Lunar and Mars missions. High-LET heavy ions are particularly effective in causing various biological effects, including cell inactivation, genetic mutations, cataracts and cancer induction. Most of these biological endpoints are closely related to chromosomal damage, which can be utilized as a biomarker for radiation insults. Over the years, we have studied chromosomal damage in human fibroblast, epithelia and lymphocyte cells exposed in vitro to energetic charged particles generated at several accelerator facilities in the world. We have also studied chromosome aberrations in astronaut s peripheral blood lymphocytes before and after space flight. Various fluorescence in situ hybridization painting techniques have been used to identify from only the telomere region of the chromosome to every chromosome in a human cell. We will summarize the results of the investigations, and discuss the unique radiation signatures and biomarkers for space radiation exposure.

The observed life cycle of a baroclinic instability

NASA Technical Reports Server (NTRS)

Randel, W. J.; Stanford, J. L.

1985-01-01

Medium-scale waves (zonal wavenumbers 4-7) frequently dominate Southern Hemisphere summer circulation patterns. Randel and Stanford have studied the dynamics of these features, demonstrating that the medium-scale waves result from baroclinic excitation and exhibit well-defined life cycles. This study details the evolution of the medium-scale waves during a particular life cycle. The specific case chosen exhibits a high degree of zonal symmetry, prompting study based upon zonally averaged diagnostics. An analysis of the medium-scale wave energetics reveals a well-defined life cycle of baroclinic growth, maturity, and barotropic decay. Eliassen-Palm flux diagrams detail the daily wave structure and its interaction with the zonally-averaged flow.

A fragmentation-based approach for evaluating the intra-chain excitonic couplings in conjugated polymers

NASA Astrophysics Data System (ADS)

Wen, Jing; Ma, Haibo

2017-07-01

For computing the intra-chain excitonic couplings in polymeric systems, here we propose a new fragmentation approach. A comparison for the energetic and spatial properties of the low-lying excited states in PPV between our scheme and full quantum chemical calculations, reveals that our scheme can nicely reproduce full quantum chemical results in weakly coupled systems. Further wavefunction analysis indicate that improved description for strongly coupled system can be achieved by the inclusion of the higher excited states within each fragments. Our proposed scheme is helpful for building the bridge linking the phenomenological descriptions of excitons and microscopic modeling for realistic polymers.

[Biodiesel-fuel: content, production, producers, contemporary biotechnology (review)].

PubMed

Feofilova, E P; Sergeeva, Ia E; Ivashechkin, A A

2010-01-01

The necessity of expanding studies on producing renewable biofuel is reviewed. Special attention is given to biodiesel, the history of its creation, and its advantages and disadvantages in comparison with diesel-fuel. The main part of the review is devoted to an analysis of diesel biofuel on the basis of bacterial lipids, filamentous fungi, yeasts, plants, photo- and heterotrophic algae. Biodiesel on the basis of filamentous fungi is studied in detail and the possibility of creation of the most perspective biotechnology using these producers is grounded. The contemporary state of biotechnology in Russia is discussed in connection with the development of energetics based on renewable biofuels.

Mass and energy budgets of animals: Behavioral and ecological implications

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

Porter, W.P.

1991-11-01

The two major aims of our lab are as follows: First, to develop and field-test general mechanistic models that predict animal life history characteristics as influenced by climate and the physical, physiological behavioral characteristics of species. This involves: understanding how animal time and energy budgets are affected by climate and animal properties; predicting growth and reproductive potential from time and energy budgets; predicting mortality based on climate and time and energy budgets; and linking these individual based models to population dynamics. Second to conduct empirical studies of animal physiological ecology, particularly the effects of temperature on time and energy budgets.more » The physiological ecology of individual animals is the key link between the physical environment and population-level phenomena. We address the macroclimate to microclimate linkage on a broad spatial scale; address the links between individuals and population dynamics for lizard species; test the endotherm energetics and behavior model using beaver; address the spatial variation in climate and its effects on individual energetics, growth and reproduction; and address patchiness in the environment and constraints they may impose on individual energetics, growth and reproduction. These projects are described individually in the following section. 24 refs., 9 figs.« less

Molecular design and property prediction of high density polynitro[3.3.3]-propellane-derivatized frameworks as potential high explosives.

PubMed

Zhang, Qinghua; Zhang, Jiaheng; Qi, Xiujuan; Shreeve, Jean'ne M

2014-11-13

Research in energetic materials is now heavily focused on the design and synthesis of novel insensitive high explosives (IHEs) for specialized applications. As an effective and time-saving tool for screening potential explosive structures, computer simulation has been widely used for the prediction of detonation properties of energetic molecules with relatively high precision. In this work, a series of new polynitrotetraoxopentaaza[3.3.3]-propellane molecules with tricyclic structures were designed. Their properties as potential high explosives including density, heats of formation, detonation properties, impact sensitivity, etc., have been extensively evaluated using volume-based thermodynamic calculations and density functional theory (DFT).These new energetic molecules exhibit high densities of >1.82 g cm(-3), in which 1 gives the highest density of 2.04 g cm(-3). Moreover, most new materials show good detonation properties and acceptable impact sensitivities, in which 5 displays much higher detonation velocity (9482 m s(-1)) and pressure (43.9 GPa) than HMX and has a h50 value of 11 cm. These results are expected to facilitate the experimental synthesis of new-generation nitramine-based high explosives.

"Analysis of Van Allen Probes lapping data using Radiation Belt Storm Probes Ion Composition Experiment (RBSPICE)"

NASA Astrophysics Data System (ADS)

Gallton, D. A.; Manweiler, J. W.; Gerrard, A. J.; Cravens, T.; Lanzerotti, L. J.; Patterson, J. D.

2017-12-01

The increased frequency of the Van Allen Probes (VAP) lapping events provides a unique opportunity to examine the scaling length and structure of the magnetospheric plasma at microscales. Onboard the probes is the RBSPICE instrument, which is an energetic particle detector capable of observing ions (H+, Hen+, On+) from approximately 7 KeV upwards to values of 1 MeV. Here we provide a correlation analysis of the probes during quiet time lapping events which examines the behavior of the particle populations when the probes are within 1,000 km of separation distance, at a distance greater than 15,000 km from Earth, and where the Kp and AE magnetic indices show minimal geomagnetic activity. The correlation values of the energetic particle distributions are examined and the falloff distances associated with the tail end of the plasma distribution are calculated. We provide an overview of the initial analysis results for H during the quiet time lapping events and a discussion of the causal relationship.

Synthesis and properties of acetamidinium salts

PubMed Central

2011-01-01

Background Acetamidines are starting materials for synthesizing many chemical substances, such as imidazoles, pyrimidines and triazines, which are further used for biochemically active compounds as well as energetic materials. The aim of this study was to synthesise and characterise a range of acetamidinium salts in order to overcome the inconvenience connected with acetamidinium chloride, which is the only commercially available acetamidinium salt. Results Acetamidinium salts were synthesised and characterised by elemental analysis, mass spectrometry, NMR and - in the case of energetic salts - DTA. The structures of previously unknown acetamidinium salts were established by X-ray diffraction analysis. Hygroscopicities in 90% humidity of eight acetamidinium salts were evaluated. Conclusions The different values of hygroscopicity are corroborated by the structures determined by X-ray analysis. The acetamidinium salts with 2D layered structures (acetamidinium nitrate, formate, oxalate and dinitromethanide) show a lack of hygroscopicity, and the compounds with 3D type of structure (acetamidinium chloride, acetate, sulphate and perchlorate) and possessing rather large cavities are quite hygroscopic. PMID:22152129

Material and morphology parameter sensitivity analysis in particulate composite materials

NASA Astrophysics Data System (ADS)

Zhang, Xiaoyu; Oskay, Caglar

2017-12-01

This manuscript presents a novel parameter sensitivity analysis framework for damage and failure modeling of particulate composite materials subjected to dynamic loading. The proposed framework employs global sensitivity analysis to study the variance in the failure response as a function of model parameters. In view of the computational complexity of performing thousands of detailed microstructural simulations to characterize sensitivities, Gaussian process (GP) surrogate modeling is incorporated into the framework. In order to capture the discontinuity in response surfaces, the GP models are integrated with a support vector machine classification algorithm that identifies the discontinuities within response surfaces. The proposed framework is employed to quantify variability and sensitivities in the failure response of polymer bonded particulate energetic materials under dynamic loads to material properties and morphological parameters that define the material microstructure. Particular emphasis is placed on the identification of sensitivity to interfaces between the polymer binder and the energetic particles. The proposed framework has been demonstrated to identify the most consequential material and morphological parameters under vibrational and impact loads.

Software Package Completed for Alloy Design at the Atomic Level

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo H.; Noebe, Ronald D.; Abel, Phillip B.; Good, Brian S.

2001-01-01

As a result of a multidisciplinary effort involving solid-state physics, quantum mechanics, and materials and surface science, the first version of a software package dedicated to the atomistic analysis of multicomponent systems was recently completed. Based on the BFS (Bozzolo, Ferrante, and Smith) method for the calculation of alloy and surface energetics, this package includes modules devoted to the analysis of many essential features that characterize any given alloy or surface system, including (1) surface structure analysis, (2) surface segregation, (3) surface alloying, (4) bulk crystalline material properties and atomic defect structures, and (5) thermal processes that allow us to perform phase diagram calculations. All the modules of this Alloy Design Workbench 1.0 (ADW 1.0) are designed to run in PC and workstation environments, and their operation and performance are substantially linked to the needs of the user and the specific application.

Modeling Conformational Transitions and Energetics of Ligand Binding with the Glutamate Receptor Ligand Binding Domain

NASA Astrophysics Data System (ADS)

Kurnikova, Maria

2009-03-01

Understanding of protein motion and energetics of conformational transitions is crucial to understanding protein function. The glutamate receptor ligand binding domain (GluR2 S1S2) is a two lobe protein, which binds ligand at the interface of two lobes and undergoes conformational transition. The cleft closure conformational transition of S1S2 has been implicated in gating of the ion channel formed by the transmembrane domain of the receptor. In this study we present a composite multi-faceted theoretical analysis of the detailed mechanism of this conformational transition based on rigid cluster decomposition of the protein structure [1] and identifying hydrogen bonds that are responsible for stabilizing the closed conformation [2]. Free energy of the protein reorganization upon ligand binding was calculated using combined Thermodynamic Integration (TI) and Umbrella Sampling (US) simulations [3]. Ligand -- protein interactions in the binding cleft were analyzed using Molecular Dynamics, continuum electrostatics and QM/MM models [4]. All model calculations compare well with corresponding experimental measurements. [4pt] [1] Protein Flexibility using Constraints from Molecular Dynamics Simulations T. Mamonova, B. Hespenheide, R. Straub, M. F. Thorpe, M. G. Kurnikova , Phys. Biol., 2, S137 (2005)[0pt] [2] Theoretical Study of the Glutamate Receptor Ligand Binding Domain Flexibility and Conformational Reorganization T. Mamonova, K. Speranskiy, and M. Kurnikova , Prot.: Struct., Func., Bioinf., 73,656 (2008)[0pt] [3] Energetics of the cleft closing transition and glutamate binding in the Glutamate Receptor ligand Binding Domain T. Mamonova, M. Yonkunas, and M. Kurnikova Biochemistry 47, 11077 (2008)[0pt] [4] On the Binding Determinants of the Glutamate Agonist with the Glutamate Receptor Ligand Binding Domain K. Speranskiy and M. Kurnikova Biochemistry 44, 11208 (2005)

Charge-exchange coupling between pickup ions across the heliopause and its effect on energetic neutral hydrogen flux

DOE PAGES

Zirnstein, Eric J.; Heerikhuisen, J.; Zank, G. P.; ...

2014-02-24

Pickup ions (PUIs) appear to play an integral role in the multi-component nature of the plasma in the interaction between the solar wind (SW) and local interstellar medium (LISM). Three-dimensional (3D) MHD simulations with a kinetic treatment for neutrals and PUIs are currently still not viable. In light of recent energetic neutral atom (ENA) observations by the Interstellar Boundary EXplorer, the purpose of this paper is to illustrate the complex coupling between PUIs across the heliopause (HP) as facilitated by ENAs using estimates of PUI properties extracted from a 3D MHD simulation of the SW-LISM interaction with kinetic neutrals. First,more » we improve upon the multi-component treatment of the inner heliosheath (IHS) plasma from Zank et al. by including the extinction of PUIs through charge-exchange. We find a significant amount of energy is transferred away from hot, termination shock-processed PUIs into a colder, "freshly injected" PUI population. Second, we extend the multi-component approach to estimate ENA flux from the outer heliosheath (OHS), formed from charge-exchange between interstellar hydrogen atoms and energetic PUIs. These PUIs are formed from ENAs in the IHS that crossed the HP and experienced charge-exchange. Lastly, our estimates, based on plasma-neutral simulations of the SW-LISM interaction and a post-processing analysis of ENAs and PUIs, suggest the majority of flux visible at 1 AU from the front of the heliosphere, between ~0.02 and 10 keV, originates from OHS PUIs, indicating strong coupling between the IHS and OHS plasmas through charge-exchange.« less

Initial mechanisms for the unimolecular decomposition of electronically excited bisfuroxan based energetic materials.

PubMed

Yuan, Bing; Bernstein, Elliot R

2017-01-07

Unimolecular decomposition of energetic molecules, 3,3'-diamino-4,4'-bisfuroxan (labeled as A) and 4,4'-diamino-3,3'-bisfuroxan (labeled as B), has been explored via 226/236 nm single photon laser excitation/decomposition. These two energetic molecules, subsequent to UV excitation, create NO as an initial decomposition product at the nanosecond excitation energies (5.0-5.5 eV) with warm vibrational temperature (1170 ± 50 K for A, 1400 ± 50 K for B) and cold rotational temperature (<55 K). Initial decomposition mechanisms for these two electronically excited, isolated molecules are explored at the complete active space self-consistent field (CASSCF(12,12)/6-31G(d)) level with and without MP2 correction. Potential energy surface calculations illustrate that conical intersections play an essential role in the calculated decomposition mechanisms. Based on experimental observations and theoretical calculations, NO product is released through opening of the furoxan ring: ring opening can occur either on the S 1 excited or S 0 ground electronic state. The reaction path with the lowest energetic barrier is that for which the furoxan ring opens on the S 1 state via the breaking of the N1-O1 bond. Subsequently, the molecule moves to the ground S 0 state through related ring-opening conical intersections, and an NO product is formed on the ground state surface with little rotational excitation at the last NO dissociation step. For the ground state ring opening decomposition mechanism, the N-O bond and C-N bond break together in order to generate dissociated NO. With the MP2 correction for the CASSCF(12,12) surface, the potential energies of molecules with dissociated NO product are in the range from 2.04 to 3.14 eV, close to the theoretical result for the density functional theory (B3LYP) and MP2 methods. The CASMP2(12,12) corrected approach is essential in order to obtain a reasonable potential energy surface that corresponds to the observed decomposition behavior of these molecules. Apparently, highly excited states are essential for an accurate representation of the kinetics and dynamics of excited state decomposition of both of these bisfuroxan energetic molecules. The experimental vibrational temperatures of NO products of A and B are about 800-1000 K lower than previously studied energetic molecules with NO as a decomposition product.

Improved Background Removal in Sounding Rocket Neutral Atom Imaging Data

NASA Astrophysics Data System (ADS)

Smith, M. R.; Rowland, D. E.

2017-12-01

The VISIONS sounding rocket, launched into a substorm on Feb 7, 2013 from Poker Flat, Alaska had a novel miniaturized energetic neutral atom (ENA) imager onboard. We present further analysis of the ENA data from this rocket flight, including improved removal of ultraviolet and electron contamination. In particular, the relative error source contributions due to geocoronal, auroral, and airglow UV, as well as energetic electrons from 10 eV to 3 keV were assessed. The resulting data provide a more clear understanding of the spatial and temporal variations of the ion populations that are energized to tens or hundreds of eV.

Spacelab energetic ion mass spectrometer

NASA Technical Reports Server (NTRS)

Whalen, B. A.; Mcdiarmid, I. B.; Burrows, J. R.; Sharp, R. D.; Johnson, R. G.; Shelley, E. G.

1980-01-01

Basic design criteria are given for an ion mass spectrometer for use in studying magnetospheric ion populations. The proposed instrument is composed of an electrostatic analyzer followed by a magnetic spectrometer and simultaneously measures the energy per unit and mass per unit charge of the ion species. An electromagnet is used for momentum analysis to extend the operational energy range over a much wider domain than is possible with the permanent magnets used in previous flights. The energetic ion source regions, ion energization mechanisms, field line tracing, coordinated investigations, and orbit considerations are discussed and operations of the momentum analyzer and of the electrostatic energy analyzer are examined.

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

NASA Astrophysics Data System (ADS)

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.

Energetic performance analysis of a commercial water-based photovoltaic thermal system (PV/T) under summer conditions

NASA Astrophysics Data System (ADS)

Nardi, I.; Ambrosini, D.; de Rubeis, T.; Paoletti, D.; Muttillo, M.; Sfarra, S.

2017-11-01

In the last years, the importance of integrating the production of electricity with the production of sanitary hot water led to the development of new solutions, i.e. PV/T systems. It is well known that hybrid photovoltaic-thermal systems, able to produce electricity and thermal energy at the same time with better energetic performance in comparison with two separate systems, present many advantages for application in a residential building. A PV/T is constituted generally by a common PV panel with a metallic pipe, in which fluid flows. Pipe accomplishes two roles: it absorbs the heat from the PV panel, thus increasing, or at least maintaining its efficiency; furthermore, it stores the heat for sanitary uses. In this work, the thermal and electrical efficiencies of a commercial PV/T panel have been evaluated during the summer season in different days, to assess the effect of environmental conditions on the system total efficiency. Moreover, infrared thermographic diagnosis in real time has been effected during the operating mode in two conditions: with cooling and without cooling; cooling was obtained by natural flowing water. This analysis gave information about the impact of a non-uniform temperature distribution on the thermal and electrical performance. Furthermore, measurements have been performed in two different operating modes: 1) production of solely electrical energy and 2) simultaneous production of thermal and electrical energy. Finally, total efficiency is largely increased by using a simple solar concentrator nearby the panel.

MIRACAL: A mission radiation calculation program for analysis of lunar and interplanetary missions

NASA Technical Reports Server (NTRS)

Nealy, John E.; Striepe, Scott A.; Simonsen, Lisa C.

1992-01-01

A computational procedure and data base are developed for manned space exploration missions for which estimates are made for the energetic particle fluences encountered and the resulting dose equivalent incurred. The data base includes the following options: statistical or continuum model for ordinary solar proton events, selection of up to six large proton flare spectra, and galactic cosmic ray fluxes for elemental nuclei of charge numbers 1 through 92. The program requires an input trajectory definition information and specifications of optional parameters, which include desired spectral data and nominal shield thickness. The procedure may be implemented as an independent program or as a subroutine in trajectory codes. This code should be most useful in mission optimization and selection studies for which radiation exposure is of special importance.

Phenomenological approach to mechanical damage growth analysis.

PubMed

Pugno, Nicola; Bosia, Federico; Gliozzi, Antonio S; Delsanto, Pier Paolo; Carpinteri, Alberto

2008-10-01

The problem of characterizing damage evolution in a generic material is addressed with the aim of tracing it back to existing growth models in other fields of research. Based on energetic considerations, a system evolution equation is derived for a generic damage indicator describing a material system subjected to an increasing external stress. The latter is found to fit into the framework of a recently developed phenomenological universality (PUN) approach and, more specifically, the so-called U2 class. Analytical results are confirmed by numerical simulations based on a fiber-bundle model and statistically assigned local strengths at the microscale. The fits with numerical data prove, with an excellent degree of reliability, that the typical evolution of the damage indicator belongs to the aforementioned PUN class. Applications of this result are briefly discussed and suggested.

Intermolecular interactions of trifluorohalomethanes with Lewis bases in the gas phase: an ab initio study.

PubMed

Wang, Yi-Siang; Yin, Chih-Chien; Chao, Sheng D

2014-10-07

We perform an ab initio computational study of molecular complexes with the general formula CF3X-B that involve one trifluorohalomethane CF3X (X = Cl or Br) and one of a series of Lewis bases B in the gas phase. The Lewis bases are so chosen that they provide a range of electron-donating abilities for comparison. Based on the characteristics of their electron pairs, we consider the Lewis bases with a single n-pair (NH3 and PH3), two n-pairs (H2O and H2S), two n-pairs with an unsaturated bond (H2CO and H2CS), and a single π-pair (C2H4) and two π-pairs (C2H2). The aim is to systematically investigate the influence of the electron pair characteristics and the central atom substitution effects on the geometries and energetics of the formed complexes. The counterpoise-corrected supermolecule MP2 and coupled-cluster single double with perturbative triple [CCSD(T)] levels of theory have been employed, together with a series of basis sets up to aug-cc-pVTZ. The angular and radial configurations, the binding energies, and the electrostatic potentials of the stable complexes have been compared and discussed as the Lewis base varies. For those complexes where halogen bonding plays a significant role, the calculated geometries and energetics are consistent with the σ-hole model. Upon formation of stable complexes, the C-X bond lengths shorten, while the C-X vibrational frequencies increase, thus rendering blueshifting halogen bonds. The central atom substitution usually enlarges the intermolecular bond distances while it reduces the net charge transfers, thus weakening the bond strengths. The analysis based on the σ-hole model is grossly reliable but requires suitable modifications incorporating the central atom substitution effects, in particular, when interaction components other than electrostatic contributions are involved.

Intermolecular interactions of trifluorohalomethanes with Lewis bases in the gas phase: An ab initio study

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

Wang, Yi-Siang; Yin, Chih-Chien; Chao, Sheng D., E-mail: sdchao@spring.iam.ntu.edu.tw

2014-10-07

We perform an ab initio computational study of molecular complexes with the general formula CF{sub 3}X—B that involve one trifluorohalomethane CF{sub 3}X (X = Cl or Br) and one of a series of Lewis bases B in the gas phase. The Lewis bases are so chosen that they provide a range of electron-donating abilities for comparison. Based on the characteristics of their electron pairs, we consider the Lewis bases with a single n-pair (NH{sub 3} and PH{sub 3}), two n-pairs (H{sub 2}O and H{sub 2}S), two n-pairs with an unsaturated bond (H{sub 2}CO and H{sub 2}CS), and a single π-pairmore » (C{sub 2}H{sub 4}) and two π-pairs (C{sub 2}H{sub 2}). The aim is to systematically investigate the influence of the electron pair characteristics and the central atom substitution effects on the geometries and energetics of the formed complexes. The counterpoise-corrected supermolecule MP2 and coupled-cluster single double with perturbative triple [CCSD(T)] levels of theory have been employed, together with a series of basis sets up to aug-cc-pVTZ. The angular and radial configurations, the binding energies, and the electrostatic potentials of the stable complexes have been compared and discussed as the Lewis base varies. For those complexes where halogen bonding plays a significant role, the calculated geometries and energetics are consistent with the σ-hole model. Upon formation of stable complexes, the C–X bond lengths shorten, while the C–X vibrational frequencies increase, thus rendering blueshifting halogen bonds. The central atom substitution usually enlarges the intermolecular bond distances while it reduces the net charge transfers, thus weakening the bond strengths. The analysis based on the σ-hole model is grossly reliable but requires suitable modifications incorporating the central atom substitution effects, in particular, when interaction components other than electrostatic contributions are involved.« less

Phytotoxicity of nitroaromatic energetic compounds freshly amended or weathered and aged in sandy loam soil.

PubMed

Rocheleau, Sylvie; Kuperman, Roman G; Martel, Majorie; Paquet, Louise; Bardai, Ghalib; Wong, Stephen; Sarrazin, Manon; Dodard, Sabine; Gong, Ping; Hawari, Jalal; Checkai, Ronald T; Sunahara, Geoffrey I

2006-01-01

The toxicities of 2,4,6-trinitrotoluene (TNT), 1,3,5-trinitrobenzene (TNB), 2,4-dinitrotoluene (2,4-DNT), and 2,6-dinitrotoluene (2,6-DNT) to terrestrial plants alfalfa (Medicago sativa L.), Japanese millet (Echinochloa crusgalli L.), and perennial ryegrass (Lolium perenne L.) were determined in Sassafras sandy loam soil using seedling emergence, fresh shoot, and dry mass measurement endpoints. A 13-week weathering and aging of energetic materials in soils, which included wetting and drying cycles, and exposure to sunlight of individual soil treatments, was incorporated into the study design to better reflect the soil exposure conditions in the field than toxicity determinations in freshly amended soils. Definitive toxicity tests showed that dinitrotoluenes were more phytotoxic for all plant species in freshly amended treatments based on EC20 values for dry shoot ranging from 3 to 24mgkg(-1) compared with values for TNB or TNT ranging from 43 to 62mgkg(-1). Weathering and aging of energetic materials (EMs) in soil significantly decreased the toxicity of TNT, TNB or 2,6-DNT to Japanese millet or ryegrass based on seedling emergence, but significantly increased the toxicity of all four EMs to all three plant species based on shoot growth. Exposure of the three plant species to relatively low concentrations of the four compounds initially stimulated plant growth before the onset of inhibition at greater concentrations (hormesis).

Saturation of energetic-particle-driven geodesic acoustic modes due to wave-particle nonlinearity

NASA Astrophysics Data System (ADS)

Biancalani, A.; Chavdarovski, I.; Qiu, Z.; Bottino, A.; Del Sarto, D.; Ghizzo, A.; Gürcan, Ö.; Morel, P.; Novikau, I.

2017-12-01

The nonlinear dynamics of energetic-particle (EP) driven geodesic acoustic modes (EGAM) is investigated here. A numerical analysis with the global gyrokinetic particle-in-cell code ORB5 is performed, and the results are interpreted with the analytical theory, in close comparison with the theory of the beam-plasma instability. Only axisymmetric modes are considered, with a nonlinear dynamics determined by wave-particle interaction. Quadratic scalings of the saturated electric field with respect to the linear growth rate are found for the case of interest. As a main result, the formula for the saturation level is provided. Near the saturation, we observe a transition from adiabatic to non-adiabatic dynamics, i.e. the frequency chirping rate becomes comparable to the resonant EP bounce frequency. The numerical analysis is performed here with electrostatic simulations with circular flux surfaces, and kinetic effects of the electrons are neglected.

Raising the sauropod neck: it costs more to get less

PubMed Central

Seymour, Roger S.

2009-01-01

The long necks of gigantic sauropod dinosaurs are commonly assumed to have been used for high browsing to obtain enough food. However, this analysis questions whether such a posture was reasonable from the standpoint of energetics. The energy cost of circulating the blood can be estimated accurately from two physiological axioms that relate metabolic rate, blood flow rate and arterial blood pressure: (i) metabolic rate is proportional to blood flow rate and (ii) cardiac work rate is proportional to the product of blood flow rate and blood pressure. The analysis shows that it would have required the animal to expend approximately half of its energy intake just to circulate the blood, primarily because a vertical neck would have required a high systemic arterial blood pressure. It is therefore energetically more feasible to have used a more or less horizontal neck to enable wide browsing while keeping blood pressure low. PMID:19364714

Raising the sauropod neck: it costs more to get less.

PubMed

Seymour, Roger S

2009-06-23

The long necks of gigantic sauropod dinosaurs are commonly assumed to have been used for high browsing to obtain enough food. However, this analysis questions whether such a posture was reasonable from the standpoint of energetics. The energy cost of circulating the blood can be estimated accurately from two physiological axioms that relate metabolic rate, blood flow rate and arterial blood pressure: (i) metabolic rate is proportional to blood flow rate and (ii) cardiac work rate is proportional to the product of blood flow rate and blood pressure. The analysis shows that it would have required the animal to expend approximately half of its energy intake just to circulate the blood, primarily because a vertical neck would have required a high systemic arterial blood pressure. It is therefore energetically more feasible to have used a more or less horizontal neck to enable wide browsing while keeping blood pressure low.

N-propyl nitrate vibrational spectrum analysis using DFT B3LYP quantum-chemical method

NASA Astrophysics Data System (ADS)

Shaikhullina, R. M.; Hrapkovsky, G. M.; Shaikhullina, M. M.

2018-05-01

Calculation of a molecular structure, conformation and related vibrational spectra of the n- propyl nitrate C3H7NO3 was carried out by means of density functional theory (DFT) by employing the Gaussian 03 package. The molecular geometries were fully optimized by using the Becker's three-parameter hybrid exchange functional combined with the Lee–Yang–Parr correlation functional (B3LYP) and using the 6-31G(d) basis set. By scanning the dihedral angles around C-O and C-C bonds, five energetically most favorable conformers of n-propyl nitrate - TG, TT, GT, GG and G´G forms were found. Vibrational spectra of the most energetically favorable conformers were calculated. The comparative analysis of calculated and experimental spectra is carried out, the spectral features of the conformational state of n-propyl nitrate and the spectral effects of formation of intramolecular hydrogen bonds are established.

Comparison of Forecast and Observed Energetics

NASA Technical Reports Server (NTRS)

Baker, W. E.; Brin, Y.

1984-01-01

An energetics analysis scheme was developed to compare the observed kinetic energy balance over North America with that derived from forecast fields of the GLAS fourth order model for the 13 to 15 January 1979 cyclone case. It is found that: (1) the observed and predicted kinetic energy and eddy conversion are in good qualitative agreement, although the model eddy conversion tends to be 2 to 3 times stronger than the observed values. The eddy conversion which is stronger in the 12 h forecast than in observations and may be due to several factors is studied; (2) vertical profiles of kinetic energy generation and dissipation exhibit lower and upper tropospheric maxima in both the forecast and observations; (3) a lag in the observational analysis with the maximum in the observed kinetic energy occurring at 0000 GMT 14 January over the same region as the maximum ddy conversion 12 h earlier is noted.

Solar coronal and photospheric abundances from solar energetic particle measurements

NASA Technical Reports Server (NTRS)

Breneman, H.; Stone, E. C.

1985-01-01

Solar energetic particle (SEP) elemental abundance data from the Cosmic Ray Subsystem (CRS) aboard the Voyager 1 and 2 spacecraft are used to derive unfractionated coronal and photospheric abundances for elements with 3 = or Z or = 30. The ionic charge-to-mass ratio (Q/M) is the principal organizing parameter for the fractionation of SEPs by acceleration and propagation processes and for flare-to-flare variability, making possible a single-parameter Q/M-dependent correction to the average SEP abundances to obtain unfractionated coronal abundances. A further correction based on first ionization potential allows the determination of unfractionated photospheric abundances.

Could Tyrannosaurus rex have been a scavenger rather than a predator? An energetics approach.

PubMed

Ruxton, Graeme D; Houston, David C

2003-04-07

Arguments on whether Tyrannosaurus rex was likely to have been an active predator or a scavenger have been based on evidence from jaw morphology and/or dentition. Here, we adopt an entirely novel approach, using energetic arguments to estimate the minimum productivity that would be required for an ecosystem to support a scavenger of the size of T. rex. We argue that an ecosystem as productive as the current Serengeti would provide sufficient carrion for such a scavenger. Hence, T. rex need not have been an active predator and could have found sufficient food purely by scavenging.

Selective inhibition of ATPase activity during contraction alters the activation of p38 MAP kinase isoforms in skeletal muscle

PubMed Central

Brault, Jeffrey J.; Pizzimenti, Natalie M.; Dentel, John N.; Wiseman, Robert W.

2013-01-01

Muscle contractions strongly activate p38 MAP kinases, but the precise contraction-associated sarcoplasmic event(s) (e.g. force production, energetic demands and/or calcium cycling) that activate these kinases are still unclear. We tested the hypothesis that during contraction the phosphorylation of p38 isoforms is sensitive to the increase in ATP demand relative to ATP supply. Energetic demands were inhibited using N-benzyl-p-toluene sulphonamide (BTS, type II actomyosin) and cyclopiazonic acid (CPA, SERCA). Extensor digitorum longus muscles from Swiss Webster mice were incubated in Ringer’s solution (37°C) with or without inhibitors and then stimulated at 10 Hz for 15 min. Muscles were immediately freeze-clamped for metabolite and western blot analysis. BTS and BTS+CPA treatment decreased force production by 85%, as measured by the tension time integral, while CPA alone potentiated force by 310%. In control muscles, contractions resulted in a 73% loss of ATP content and a concomitant 7-fold increase in IMP content, a measure of sustained energetic imbalance. BTS or CPA treatment lessened the loss of ATP, but BTS+CPA treatment completely eliminated the energetic imbalance since ATP and IMP levels were nearly equal to those of non-stimulated muscles. The independent inhibition of cytosolic ATPase activities had no effect on contraction-induced p38 MAPK phosphorylation, but combined treatment prevented the increase in phosphorylation of the γ isoform while the α/βisoforms unaffected. These observations suggest that an energetic signal may trigger phosphorylation of the p38γ isoform while other factors are involved in activating the α/β isoforms, and also may explain how contractions differentially activate signaling pathways. PMID:23296747

Shock Compression Induced Hot Spots in Energetic Material Detected by Thermal Imaging Microscopy

NASA Astrophysics Data System (ADS)

Chen, Ming-Wei; Dlott, Dana

2014-06-01

The chemical reaction of powder energetic material is of great interest in energy and pyrotechnic applications since the high reaction temperature. Under the shock compression, the chemical reaction appears in the sub-microsecond to microsecond time scale, and releases a large amount of energy. Experimental and theoretical research progresses have been made in the past decade, in order to characterize the process under the shock compression. However, the knowledge of energy release and temperature change of this procedure is still limited, due to the difficulties of detecting technologies. We have constructed a thermal imaging microscopy apparatus, and studied the temperature change in energetic materials under the long-wavelength infrared (LWIR) and ultrasound exposure. Additionally, the real-time detection of the localized heating and energy concentration in composite material is capable with our thermal imaging microscopy apparatus. Recently, this apparatus is combined with our laser driven flyer plate system to provide a lab-scale source of shock compression to energetic material. A fast temperature increase of thermite particulars induced by the shock compression is directly observed by thermal imaging with 15-20 μm spatial resolution. Temperature change during the shock loading is evaluated to be at the order of 10^9K/s, through the direct measurement of mid-wavelength infrared (MWIR) emission intensity change. We observe preliminary results to confirm the hot spots appear with shock compression on energetic crystals, and will discuss the data and analysis in further detail. M.-W. Chen, S. You, K. S. Suslick, and D. D. Dlott, {Rev. Sci. Instr., 85, 023705 (2014) M.-W. Chen, S. You, K. S. Suslick, and D. D. Dlott, {Appl. Phys. Lett., 104, 061907 (2014)} K. E. Brown, W. L. Shaw, X. Zheng, and D. D. Dlott, {Rev. Sci. Instr., 83, 103901 (2012)}

Wave Energetics of the Atmosphere of Mars

NASA Astrophysics Data System (ADS)

Battalio, Joseph Michael

A comprehensive assessment of the energetics of transient waves is presented for the atmosphere of Mars using the Mars Analysis Correction Data Assimilation (MACDA) dataset (v1.0) and the eddy kinetic energy equation. Each hemisphere is divided into four representative periods covering the summer and winter solstices, a late fall period, and an early spring period for each of the three Mars years available. Northern hemisphere fall and spring eddy energetics is similar with some inter-annual and inter-seasonal variability, but winter eddy kinetic energy and its transport are strongly reduced in intensity as a result of the winter solstitial pause in wave activity. Barotropic energy conversion acts as a sink of eddy kinetic energy throughout each year with little reduction in amplitude during the solstitial pause. Baroclinic energy conversion acts as a source in fall and spring but disappears during the winter period as a result of the stabilized vertical temperature profile around winter solstice. Traveling waves are typically triggered by geopotential flux convergence. Individual waves decay through a combination of barotropic conversion of the kinetic energy from the waves to the mean flow, geopotential flux divergence, and dissipation. The southern hemisphere energetics is similar to the northern hemisphere in timing, but wave energetics is much weaker as a result of the high and zonally asymmetric topography. The effect of dust on baroclinic instability is examined by comparing a year with a global-scale dust storm (GDS) to two years without a GDS. In the GDS year, waves develop a mixed baroclinic/barotropic growth phase before decaying barotropically. Though the total amount of eddy kinetic energy generated by baroclinic energy conversion is lower during the GDS year, the maximum eddy intensity is not diminished. Instead, the number of intense eddies is reduced by about 50%.

An energetics-based honeybee nectar-foraging model used to assess the potential for landscape-level pesticide exposure dilution

PubMed Central

Focks, Andreas; Belgers, Dick; van der Steen, Jozef J.M.; Boesten, Jos J.T.I.; Roessink, Ivo

2016-01-01

Estimating the exposure of honeybees to pesticides on a landscape scale requires models of their spatial foraging behaviour. For this purpose, we developed a mechanistic, energetics-based model for a single day of nectar foraging in complex landscape mosaics. Net energetic efficiency determined resource patch choice. In one version of the model a single optimal patch was selected each hour. In another version, recruitment of foragers was simulated and several patches could be exploited simultaneously. Resource availability changed during the day due to depletion and/or intrinsic properties of the resource (anthesis). The model accounted for the impact of patch distance and size, resource depletion and replenishment, competition with other nectar foragers, and seasonal and diurnal patterns in availability of nectar-providing crops and wild flowers. From the model we derived simple rules for resource patch selection, e.g., for landscapes with mass-flowering crops only, net energetic efficiency would be proportional to the ratio of the energetic content of the nectar divided by distance to the hive. We also determined maximum distances at which resources like oilseed rape and clover were still energetically attractive. We used the model to assess the potential for pesticide exposure dilution in landscapes of different composition and complexity. Dilution means a lower concentration in nectar arriving at the hive compared to the concentration in nectar at a treated field and can result from foraging effort being diverted away from treated fields. Applying the model for all possible hive locations over a large area, distributions of dilution factors were obtained that were characterised by their 90-percentile value. For an area for which detailed spatial data on crops and off-field semi-natural habitats were available, we tested three landscape management scenarios that were expected to lead to exposure dilution: providing alternative resources than the target crop (oilseed rape) in the form of (i) other untreated crop fields, (ii) flower strips of different widths at field edges (off-crop in-field resources), and (iii) resources on off-field (semi-natural) habitats. For both model versions, significant dilution occurred only when alternative resource patches were equal or more attractive than oilseed rape, nearby and numerous and only in case of flower strips and off-field habitats. On an area-base, flower strips were more than one order of magnitude more effective than off-field habitats, the main reason being that flower strips had an optimal location. The two model versions differed in the predicted number of resource patches exploited over the day, but mainly in landscapes with numerous small resource patches. In landscapes consisting of few large resource patches (crop fields) both versions predicted the use of a small number of patches. PMID:27602273

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

NASA Astrophysics Data System (ADS)

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's shocks, and these shocks to be believed to accelerate ions up to several MeV per nucleon. In this paradigm particle acceleration is commonly believed to occur mainly at the well-formed reverse shock at 2-3 AU with particles streaming back from the shocks from the outer heliosphere to 1 AU (Malandraki et al., 2007). However, AEPEs observed for many hours before the crossing of the forward shock (or even before the leading edge of a CIR without well-formed forward shock) cannot be explained within the framework of this paradigm. We have recently found that the effect of pre-CIR AEPEs occurs mainly as a result of the formation of a region filled with magnetic islands compressed between the high-density leading edge of a CIR and the HCS (Khabarova et al. ApJ, 2016). We show here that any kind of complicated stream-CIR interactions may lead to the same effect due to the formation of magnetic cavities in front of CIRs. The analysis of in situ multi-spacecraft measurements often suggests very complicated ways of propagation of streams and current sheets that form magnetic cavities. In the case of multiple stream-stream interaction, comparisons of data from distant spacecraft may be puzzling and even useless for understanding the large-scale topology of the region of particle acceleration, because even several point measurements cannot reconstruct approximate forms of the magnetic cavities and shed light on the pre-history of their origin and evolution. We employ interplanetary scintillation tomographic data for reconstructions of the solar wind speed, density and interplanetary magnetic field profiles to understand a 3-D picture of stream interactions responsible for pre-CIR AEPEs. This project has received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement No 637324

Self-Assembled Nano-energetic Gas Generators based on Bi2O3

NASA Astrophysics Data System (ADS)

Hobosyan, Mkhitar; Trevino, Tyler; Martirosyan, Karen

2012-10-01

Nanoenergetic Gas-Generators are formulations that rapidly release a large amount of gaseous products and generate a fast moving thermal wave. They are mainly based on thermite systems, which are pyrotechnic mixtures of metal powders (fuel- Al, Mg, etc.) and metal oxides (oxidizer, Bi2O3, Fe2O3, WO3, MoO3 etc.) that can generate an exothermic oxidation-reduction reaction referred to as a thermite reaction. A thermite reaction releases a large amount of energy and can generate rapidly extremely high temperatures. The intimate contact between the fuel and oxidizer can be enhanced by use of nano instead of micro particles. The contact area between oxidizer and metal particles depends from method of mixture preparation. In this work we utilize the self-assembly processes, which use the electrostatic forces to produce ordered and self-organized binary systems. In this process the intimate contact significantly enhances and gives the ability to build an energetic material in molecular level, which is crucial for thepressure discharge efficiency of nano-thermites. The DTA-TGA, Zeta-size analysis and FTIR technique were performed to characterize the Bi2O3 particles. The self-assembly of Aluminum and Bi2O3 was conducted in sonic bath with appropriate solvents and linkers. The resultant thermite pressure discharge values were tested in modified Parr reactor. In general, the self-assembled thermites give much higher-pressure discharge values than the thermites prepared with conventional roll-mixing technique.

Feeling vital after a good night's sleep: The interplay of energetic resources and self-efficacy for daily proactivity.

PubMed

Schmitt, Antje; Belschak, Frank D; Den Hartog, Deanne N

2017-10-01

This study aims to investigate the role of daily vitality as an energy-based mechanism through which sleep quantity and quality relate to proactive behavior. In addition, we propose that daily self-efficacy forms a contingency condition in that self-efficacy facilitates the translation of vitality into proactive behavior. We conducted a 7-day diary study based on a sample of 66 employees who completed surveys 3 times daily. We used multilevel regression analyses to test the hypotheses while controlling for the 1-day lagged measures of vitality and proactivity. The results provide evidence for a model of moderated mediation. Sleep quality but not quantity predicted an increase in daily vitality. Self-efficacy moderated the relationship between vitality and daily proactivity such that this relationship was stronger when self-efficacy was reported to be high rather than low. The conditional effect mediated by vitality was significant for sleep quality but not for sleep quantity and occurred at the within-person level of analysis. These results suggest that organizations aiming to boost daily proactivity in employees can benefit from increasing employees' self-efficacy and supporting them in developing strategies to ensure sufficient vitality. One such strategy is improving sleep quality. This study extends the literature on dynamics in proactive work behavior and its well-being-related antecedents by exploring both vitality as an underlying energetic mechanism and daily self-efficacy as a boundary condition. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Thermal Decomposition Behaviors and Burning Characteristics of AN/RDX-Based Composite Propellants Supplemented with MnO2 and Fe2O3

NASA Astrophysics Data System (ADS)

Kohga, Makoto; Naya, Tomoki

2015-10-01

Ammonium nitrate (AN)-based composite propellants have gained popularity because of the clean burning nature of AN as an oxidizer. However, such propellants have several disadvantages such as poor ignition and low burning rate. The burning characteristics of the AN propellant were improved when a portion of this propellant was replaced by an energetic material and the addition of a catalyst. In this study, RDX (1,3,5-trinitroperhydro-1,3,5-triazine) was used as the energetic material, and Fe2O3 and MnO2 were used as catalysts. The burning characteristics of the AN/RDX propellants supplemented with catalysts were investigated, and the effects of the replacement of AN by RDX and the catalyst addition were evaluated.

Structure and energetics of carbon, hexagonal boron nitride, and carbon/hexagonal boron nitride single-layer and bilayer nanoscrolls

NASA Astrophysics Data System (ADS)

Siahlo, Andrei I.; Poklonski, Nikolai A.; Lebedev, Alexander V.; Lebedeva, Irina V.; Popov, Andrey M.; Vyrko, Sergey A.; Knizhnik, Andrey A.; Lozovik, Yurii E.

2018-03-01

Single-layer and bilayer carbon and hexagonal boron nitride nanoscrolls as well as nanoscrolls made of bilayer graphene/hexagonal boron nitride heterostructure are considered. Structures of stable states of the corresponding nanoscrolls prepared by rolling single-layer and bilayer rectangular nanoribbons are obtained based on the analytical model and numerical calculations. The lengths of nanoribbons for which stable and energetically favorable nanoscrolls are possible are determined. Barriers to rolling of single-layer and bilayer nanoribbons into nanoscrolls and barriers to nanoscroll unrolling are calculated. Based on the calculated barriers nanoscroll lifetimes in the stable state are estimated. Elastic constants for bending of graphene and hexagonal boron nitride layers used in the model are found by density functional theory calculations.

Design of New Bridge-Ring Energetic Compounds Obtained by Diels-Alder Reactions of Tetranitroethylene Dienophile.

PubMed

He, Piao; Mei, Hao-Zheng; Wu, Le; Yang, Jun-Qing; Zhang, Jian-Guo; Cohen, Adva; Gozin, Michael

2018-03-29

The density functional theory method was employed to calculate three-dimensional structures for a series of novel explosophores. The design of new molecules (DA1-DA12) was based on the bridge-ring structures that could be formed via Diels-Alder (DA) reaction of selected nitrogen-rich dienes and tetranitroethylene dienophile. The feasibility of the proposed DA reactions was predicted on the basis of the molecular orbital theory. The strong interactions between the HOMO of dienes, with electron-donating groups (Diene2, Diene6, and Diene8), and the LUMO of tetranitroethylene dienophile suggested thermodynamically favorable formation of the desired DA reaction products. In addition to molecular structures of the explored DA compounds, their physicochemical and energetic properties were also calculated in detail. Due to compact bridge-ring structures, new energetic molecules have highly positive heats of formation (up to 1124.90 kJ·mol -1 ) and high densities (up to 2.04 g·cm -3 ). Also, as a result of all-right ratios of nitrogen and oxygen, most of the new compounds possess high detonation velocities (8.28-10.02 km·s -1 ) and high detonation pressures (30.87-47.83 GPa). Energetic compounds DA1, DA4, and DA12 exhibit a superior detonation performance over widely used HMX explosive, and DA5, DA7, and DA10 could be comparable to the state-of-the-art CL-20 and ONC explosives. Our proposed designs and synthetic methodology should provide a platform for the development of novel energetic materials with superior performance.

Effects of ionizing energetic electrons and plasma transport in the ionosphere during the initial phase of the December 2006 magnetic storm

NASA Astrophysics Data System (ADS)

Suvorova, A. V.; Huang, C.-M.; Dmitriev, A. V.; Kunitsyn, V. E.; Andreeva, E. S.; Nesterov, I. A.; Klimenko, M. V.; Klimenko, V. V.; Tumanova, Yu. S.

2016-06-01

The initial phase of a major geomagnetic storm on 14 December 2006 was selected in order to investigate the ionizing effect of energetic electrons in the ionosphere. The global network of GPS receivers was used to analyze the total electron content (TEC). A strong positive ionospheric storm of ~20 TEC units (TECU) with ~6 h duration was observed on the dayside during the interval of northward interplanetary magnetic field. At the same time, the NOAA/POES satellites observed long-lasting intense fluxes of >30 keV electrons in the topside ionosphere at middle and low latitudes, including a near-equatorial forbidden zone outside of the South Atlantic Anomaly (SAA). We found that the TEC increases overlapped well with the enhancements of energetic electrons. Modeling of the ionospheric response by using a Global Self-consistent Model of the Thermosphere, Ionosphere, and Protonosphere, based on the standard mechanisms of plasma transport, could only partially explain the ionospheric response and was unable to predict the long-duration increase of TEC. For the energetic electrons, we estimated the ionizing effect of ~45 TECU and ~23 TECU in the topside ionosphere, respectively, inside and outside of SAA. The ionizing effect contributed from 50% to 100% of TEC increases and provided the long duration and wide latitudinal extension of the positive ionospheric storm. This finding is a very important argument in supporting significant ionizing effect of energetic electrons in the storm time ionosphere both at middle and low latitudes.

Linking nanoscale mechanical behavior to bulk physical properties and phenomena of energetic materials

NASA Astrophysics Data System (ADS)

Taw, Matthew R.

The hardness and reduced modulus of aspirin, RDX, HMX, TATB, FOX-7, ADAAF, and TNT/CL-20 were experimentally measured with nanoindentation. These values are reported for the first time using as-received micron sized crystals of energetic materials with no additional mechanical processing. The results for TATB, ADAAF, and TNT/CL-20 are the first of their kind, while comparisons to previous nanoindentation studies on large, carefully grown single crystals of the other energetic materials show that mechanical properties of the larger crystals are comparable to crystals in the condition they are practically used. Measurements on aspirin demonstrate the variation that can occur between nanoindentation indents based on the orientation of a Berkovich tip relative to the surface of the sample. The Hertzian elastic contact model was used to analyze the materials initial yield, or pop-in, behavior. The length, energy, indentation load, and shear stress at initial yielding were used to characterize each material. For the energetic materials the length and energy of the yield excursions were compared to the drop weight sensitivity. This comparison revealed a general trend that more impact sensitive materials have longer, more severe pop-in excursions. Hot spot initiation mechanisms involving crystal defects such as void collapses and dislocation pile-up followed by avalanche are supported by these trends. While this only takes one aspect of impact sensitivity into consideration, if this trend is observed in a larger range of energetics these methods could possibly be used to great advantage in the early stages of new explosives synthesis to obtain an estimation of drop weight sensitivity.

SIMS: A Hybrid Method for Rapid Conformational Analysis

PubMed Central

Gipson, Bryant; Moll, Mark; Kavraki, Lydia E.

2013-01-01

Proteins are at the root of many biological functions, often performing complex tasks as the result of large changes in their structure. Describing the exact details of these conformational changes, however, remains a central challenge for computational biology due the enormous computational requirements of the problem. This has engendered the development of a rich variety of useful methods designed to answer specific questions at different levels of spatial, temporal, and energetic resolution. These methods fall largely into two classes: physically accurate, but computationally demanding methods and fast, approximate methods. We introduce here a new hybrid modeling tool, the Structured Intuitive Move Selector (sims), designed to bridge the divide between these two classes, while allowing the benefits of both to be seamlessly integrated into a single framework. This is achieved by applying a modern motion planning algorithm, borrowed from the field of robotics, in tandem with a well-established protein modeling library. sims can combine precise energy calculations with approximate or specialized conformational sampling routines to produce rapid, yet accurate, analysis of the large-scale conformational variability of protein systems. Several key advancements are shown, including the abstract use of generically defined moves (conformational sampling methods) and an expansive probabilistic conformational exploration. We present three example problems that sims is applied to and demonstrate a rapid solution for each. These include the automatic determination of “active” residues for the hinge-based system Cyanovirin-N, exploring conformational changes involving long-range coordinated motion between non-sequential residues in Ribose-Binding Protein, and the rapid discovery of a transient conformational state of Maltose-Binding Protein, previously only determined by Molecular Dynamics. For all cases we provide energetic validations using well-established energy fields, demonstrating this framework as a fast and accurate tool for the analysis of a wide range of protein flexibility problems. PMID:23935893

Preparation and Reactivity of Gasless Nanostructured Energetic Materials

PubMed Central

Manukyan, Khachatur V.; Shuck, Christopher E.; Rogachev, Alexander S.; Mukasyan, Alexander S.

2015-01-01

High-Energy Ball Milling (HEBM) is a ball milling process where a powder mixture placed in the ball mill is subjected to high-energy collisions from the balls. Among other applications, it is a versatile technique that allows for effective preparation of gasless reactive nanostructured materials with high energy density per volume (Ni+Al, Ta+C, Ti+C). The structural transformations of reactive media, which take place during HEBM, define the reaction mechanism in the produced energetic composites. Varying the processing conditions permits fine tuning of the milling-induced microstructures of the fabricated composite particles. In turn, the reactivity, i.e., self-ignition temperature, ignition delay time, as well as reaction kinetics, of high energy density materials depends on its microstructure. Analysis of the milling-induced microstructures suggests that the formation of fresh oxygen-free intimate high surface area contacts between the reagents is responsible for the enhancement of their reactivity. This manifests itself in a reduction of ignition temperature and delay time, an increased rate of chemical reaction, and an overall decrease of the effective activation energy of the reaction. The protocol provides a detailed description for the preparation of reactive nanocomposites with tailored microstructure using short-term HEBM method. It also describes a high-speed thermal imaging technique to determine the ignition/combustion characteristics of the energetic materials. The protocol can be adapted to preparation and characterization of a variety of nanostructured energetic composites. PMID:25868065

Catalogue of {>} 55 MeV Wide-longitude Solar Proton Events Observed by SOHO, ACE, and the STEREOs at {≈} 1 AU During 2009 - 2016

NASA Astrophysics Data System (ADS)

Paassilta, Miikka; Papaioannou, Athanasios; Dresing, Nina; Vainio, Rami; Valtonen, Eino; Heber, Bernd

2018-04-01

Based on energetic particle observations made at {≈} 1 AU, we present a catalogue of 46 wide-longitude ({>} 45°) solar energetic particle (SEP) events detected at multiple locations during 2009 - 2016. The particle kinetic energies of interest were chosen as {>} 55 MeV for protons and 0.18 - 0.31 MeV for electrons. We make use of proton data from the Solar and Heliospheric Observatory/Energetic and Relativistic Nuclei and Electron Experiment (SOHO/ERNE) and the Solar Terrestrial Relations Observatory/High Energy Telescopes (STEREO/HET), together with electron data from the Advanced Composition Explorer/Electron, Proton, and Alpha Monitor (ACE/EPAM) and the STEREO/ Solar Electron and Proton Telescopes (SEPT). We consider soft X-ray data from the Geostationary Operational Environmental Satellites (GOES) and coronal mass ejection (CME) observations made with the SOHO/ Large Angle and Spectrometric Coronagraph (LASCO) and STEREO/ Coronagraphs 1 and 2 (COR1, COR2) to establish the probable associations between SEP events and the related solar phenomena. Event onset times and peak intensities are determined; velocity dispersion analysis (VDA) and time-shifting analysis (TSA) are performed for protons; TSA is performed for electrons. In our event sample, there is a tendency for the highest peak intensities to occur when the observer is magnetically connected to solar regions west of the flare. Our estimates for the mean event width, derived as the standard deviation of a Gaussian curve modelling the SEP intensities (protons {≈} 44°, electrons {≈} 50°), largely agree with previous results for lower-energy SEPs. SEP release times with respect to event flares, as well as the event rise times, show no simple dependence on the observer's connection angle, suggesting that the source region extent and dominant particle acceleration and transport mechanisms are important in defining these characteristics of an event. There is no marked difference between the speed distributions of the CMEs related to wide events and the CMEs related to all near-Earth SEP events of similar energy range from the same time period.

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)

NASA Astrophysics Data System (ADS)

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, abstracts of all papers, and slides of oral presentations are available at the conference website:www.phy.pku.edu.cn/fsc/w18419.jsp As a measure of the breadth in current research activities, a wide range of topics in energetic particle physics were covered in the meeting program, including dynamics of various Alfvén eigenmodes and energetic particle modes, energetic particle transport, energetic particle effects on magnetohydrodynamic (MHD) modes, runaway electrons, and diagnostics of energetic particles and neutrons. Energetic particle experiments were reported on tokamaks, stellarators, spherical tori, reversed field pinches, and linear devices. Most of the papers have direct comparisons between experimental data and simulation results, a very healthy trend in the research of energetic particle physics. As an indication for the depth in current research activities and possible future directions in energetic particle physics, some exciting progress reported at the meeting is highlighted here. The 3D fields of resonant magnetic perturbations (RMP) for controlling edge localized modes (ELM) are found to drive significant ripple loss of fast ions in DIII-D and ASDEX-U experiments. Similar loss is predicted for ITER RMP fields in the vacuum approximation. Fortunately, plasma response to RMP fields is found by the simulation to reduce the loss of fast ions and α-particles to a benign level. These results call for more accurate measurements and more reliable modeling of the plasma response to RMP fields in existing tokamak experiments and in future ITER experiments. Interesting progress on energetic particle transport by Alfvén eigenmodes was made in reduced 1D models based on the critical gradients model, in which energetic particle pressure gradients are relaxed to the local threshold of Alfvén eigenmode stability. Some experimental support for the critical gradient model was reported in DIII-D off-axis neutral beam injection (NBI) experiments, in which the fast-ion density relaxes to similar profiles for all injection angles. Further verification and validation of these reduced models by existing tokamak experiments and nonlinear simulations are needed. Impressive progress in first-principles simulations of Alfvén eigenmodes and energetic particle transport was prominently featured at the meeting. Rigorous verification and validation have been successfully carried out for global gyrokinetic simulations of Alfvén eigenmodes with kinetic effects of thermal plasmas and non-perturbative contributions by energetic particles. The gyrokinetic turbulence simulation provides an indispensable new capability for studying the nonlinear physics of energetic particles and Alfvén eigenmodes by incorporating important physics of radial variations and toroidal mode coupling. For example, gyrokinetic simulations have found nonlinear oscillations of Alfvén eigenmode amplitude and frequency consistent with experimental observations. With better understanding of linear and nonlinear properties of Alfvén eigenmodes, a fruitful future direction is the self-consistent simulation of energetic particle transport, which requires long time simulations of nonlinear interactions between multiple Alfvén eigenmodes. A significant step in this direction has been taken by MHD-gyrokinetic hybrid simulations, which have demonstrated that fast ion profile is flattened by enhanced transport due to resonance overlaps in multiple interacting Alfvén eigenmodes with realistic amplitudes. A very interesting physics here is that the re-distribution of the energetic particle profile by an initially dominant Alfvén eigenmode leads to the excitation of other Alfvén eigenmodes. The broaden phase space volume for the extraction of free energy can then drive large fluctuation amplitudes and enhanced energetic particle transport. Some experimental evidences of such indirect interaction of multiple modes through energetic particles were observed in JT-60U and ASDEX-U experiments. Thirteen papers presented at the meeting were reviewed to the usual high standard of Nuclear Fusion and published in this special section. On behalf of the IAC, I would like to thank all participants for their contributions to this conference and to thank Nuclear Fusion for publishing this special section. The next meeting of this series will be organized by Simon Pinches and will be held at the IAEA headquarters in Vienna, in the fall of 2015.

Energetic payoff of tool use for capuchin monkeys in the caatinga: variation by season and habitat type.

PubMed

Emidio, Ricardo Almeida; Ferreira, Renata Gonçalves

2012-04-01

In this paper, we analyze predictions from the energetic bottleneck and opportunity models to explain the use of stones to crack open encased fruit by capuchins in dry environments. The energetic bottleneck model argues that tool use derives from the need to crack open hard-encased fruits which are key resources during periods of food scarcity. The opportunity model argues that tool use by capuchins derives from simultaneous access to stones and encased fruits. The study was conducted in the Caatinga biome, northeastern Brazil, at two areas where capuchin monkeys (Sapajus libidinosus and Sapajus spp.) regularly use stones to crack open encased fruit of Syagrus cearensis and Manihot dichotoma. Energetic gains were inferred based on the number of tool-use sites used and the mass of encased fruit consumed per month, and compared across seasons and areas occupied by the two groups. For the drier habitat, a significant increase in frequency of tool use (N(dry) = 329 vs. N(wet) = 59) and in the mean monthly mass of fruits consumed in the dry season (mean(dry) = 193g vs. mean(wet) = 13.5 g) offered support for the energetic bottleneck model. However, our inference of low energetic payoffs for tool using individuals (in the drier caatinga habitat from 13 to 193 cal·ind(-1) ·month(-1) and in the wetter caatinga habitat from 805 to 1150 cal·ind(-1) ·month(-1) ) offer support for the opportunity model. Finally, our analyses indicate that consumption of six S. cearensis fruits would equal the daily requirements of capuchins for β-carotene, and the consumption of 1.22 g·day(-1) of M. dichotoma encased fruit or 1.0 g·day(-1) of S. cearensis can supply capuchin's daily requirement of vitamin C. So, specific nutritional requirements may play a role in explaining the continuous consumption of encased fruit and customary use of stones to crack open encased fruit. © 2011 Wiley Periodicals, Inc.

Electrochemical Determination of TNT, DNT, RDX, and HMX with Gold Nanoparticles/Poly(Carbazole-Aniline) Film-Modified Glassy Carbon Sensor Electrodes Imprinted for Molecular Recognition of Nitroaromatics and Nitramines.

PubMed

Sağlam, Şener; Üzer, Ayşem; Erçağ, Erol; Apak, Reşat

2018-06-19

Since nitroaromatic- and nitramine-type energetic materials, mostly arising from military activities, are persistent pollutants in soil and groundwater, on-site sensing of these hazardous chemicals has gained importance. A novel electrochemical sensor was designed for detecting nitroaromatic- and nitramine-type energetic materials, relying on gold nanoparticles (Au nano ), modified glassy carbon (GC) electrode coated with nitro-energetic memory-poly(carbazole-aniline) copolymer (Cz- co-ANI) film (e.g., TNT memory-GC/P(Cz- co-ANI)-Au nano modified electrode). Current was recorded against concentration to build the calibration curves that were found to be linear within the range of 100-1000 μg L -1 for 2,4,6-trinitrotoluene (TNT) and 2,4-dinitrotoluene (DNT): 50-1000 μg L -1 for 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The corresponding limits of detection were 25 μg L -1 for TNT, 30 μg L -1 for DNT, and 10 μg L -1 for both RDX and HMX, using nitro-energetic memory-GC/P(Cz- co-ANI)-Au nano electrodes. These electrodes were used separately, and specific determinations were made in various mixtures of nitro-energetic materials. The developed method could be efficiently used in electroanalyzing nitroaromatics and nitramines in military explosives (i.e., comp B, octol, and comp A5). The sensor electrodes were specific for the tested nitro-energetic compounds and did not respond to paracetamol-caffeine-based analgesic drug, acetylsalicylic acid (aspirin), sweetener, and sugar that can be used as camouflage materials in passenger belongings. The developed method was statistically validated against the standard LC-MS reference method in contaminated clay soil samples containing TNT and RDX explosives.

Energetic dose: Beyond fire and flint?

USGS Publications Warehouse

Linder, G.; Rattner, B.; Cohen, J.

2000-01-01

Nutritional and bioenergetic interactions influence exposure to environmental chemicals and may affect the risk realized when wildlife are exposed in the field. Here, food-chain analysis focuses on prairie voles (Microtus ochrogaster) and the evaluation of chemical risks associated with paraquat following 10-d dietary exposures. Reproductive effects were measured in 60-d trials that followed exposures to paraquat-tainted feed: control (untainted feed); 21 mg paraquat/kg feed; 63 mg paraquat/kg feed; and feed-restricted control (untainted feed restricted to 60% baseline consumption). Reproductive success was evaluated in control and treated breeding pairs, and a preliminary bioenergetics analysis was completed in parallel to derive exposure dose. Although reproductive performance differed among groups, feed-restriction appeared to be the dominant treatment effect observed in these 10-d feeding exposure/limited reproductive trials. Exposure dose ranged from 3.70-3.76 to 9.41-11.51 mg parquat/kg BW/day at 21 and 63 mg paraquat/kg feed stock exposures, respectively. Energetic doses as ug paraquat/kcal yielded preliminary estimates of energetic costs associated with paraquat exposure, and were similar within treatments for both sexes, ranging from 4.2-5.5 and 13.1-15.0 ug paraquat/kcal for voles exposed to 21 mg/kg feed stock and 63 mg/kg feed stock, respectively. Given the increasing likelihood that environmental chemicals will be found in wildlife habitat at 'acceptable levels', the critical role that wildlife nutrition plays in evaluating ecological risks should be fully integrated into the assessment process. Tools applied to the analysis of risk must gain higher resolution than the relatively crude methods we currently bring to the process.

Effects of antidiuretic hormone on kinetic and energetic determinants of active sodium transport in frog skin.

PubMed

Lau, Y T; Lang, M A; Essig, A

1981-10-02

The effects of antidiuretic hormone (ADH) on the rate of transepithelial active Na transport JaNa and the rate of suprabasal O2 consumption of Jsbr were studied in paired hemiskins of frog. Within some 30 min following administration of ADH both JaNa and Jsbr increased to near-maximal levels and then remained stable for at least an hour. On symmetric perturbation of the transepithelial electrical potential delta psi at 6-min intervals, the dependence of JaNa and Jsbr on delta psi was near-linear, both in control and experimental hemi-skins. The stability and near-linearity of the system permitted systematic analysis of the parameters of linear non-equilibrium thermodynamic (NET) and electrical equivalent circuit (EC) formulations. ADH (100 mU/ml) stimulated two of the three NET phenomenological L coefficients, as well as A, the affinity (negative Gibbs free energy) of a metabolic reaction driving transport. Observations at partially depressed levels of transport indicated that the effects of kinetic and energetic factors are to some extent discrete. EC analysis showed stimulation of the amiloride-sensitive conductance Ka, but not of the apparent electromitive force of Na transport 'ENa'. Similar effects were produced by 10 mU/ml of ADH or by 10 mM dibutyryl cyclic AMP, although less marked effects on the L coefficients were noted with the lower concentration of hormone. It is suggested that, in contrast to EC analysis, the NET formulation distinguishes between kinetic and energetic determinants of transport, supporting a dual mechanism of action of ADH.

Bioenergy from stillage anaerobic digestion to enhance the energy balance ratio of ethanol production.

PubMed

Fuess, Lucas Tadeu; Garcia, Marcelo Loureiro

2015-10-01

The challenges associated with the availability of fossil fuels in the past decades intensified the search for alternative energy sources, based on an ever-increasing demand for energy. In this context, the application of anaerobic digestion (AD) as a core treatment technology in industrial plants should be highlighted, since this process combines the pollution control of wastewaters and the generation of bioenergy, based on the conversion of the organic fraction to biogas, a methane-rich gaseous mixture that may supply the energetic demands in industrial plants. In this context, this work aimed at assessing the energetic potential of AD applied to the treatment of stillage, the main wastewater from ethanol production, in an attempt to highlight the improvements in the energy balance ratio of ethanol by inserting the heating value of methane as a bioenergy source. At least 5-15% of the global energy consumption in the ethanol industry could be supplied by the energetic potential of stillage, regardless the feedstock (i.e. sugarcane, corn or cassava). The association between bagasse combustion and stillage anaerobic digestion in sugarcane-based distilleries could provide a bioenergy surplus of at least 130% of the total fossil fuel input into the ethanol plant, considering only the energy from methane. In terms of financial aspects, the economic gains could reach US$ 0.1901 and US$ 0.0512 per liter of produced ethanol, respectively for molasses- (Brazil) and corn-based (EUA) production chains. For large-scale (∼1000 m(3)EtOH per day) Brazilian molasses-based plants, an annual economic gain of up to US$ 70 million could be observed. Considering the association between anaerobic and aerobic digestion, for the scenarios analyzed, at least 25% of the energetic potential of stillage would be required to supply the energy consumption with aeration, however, more suitable effluents for agricultural application could be produced. The main conclusion from this work indicates that anaerobic processes should be considered the core technology to treat stillage, based mainly on the attractive relation energy generation-financial return and on the possibility to keep the advantages inherent to the common fertigation when using the treated effluent in agriculture. Copyright © 2015 Elsevier Ltd. All rights reserved.

Effect Of Auger Recombination In An Ion Track

NASA Technical Reports Server (NTRS)

Edmonds, Larry D.

1993-01-01

Report presents theoretical calculations of contribution of Auger recombination to depletion of charge carriers from ionization track left by passage of energetic heavy ion through silicon-based electronic device.

Tuning Energetic Material Reactivity Using Surface Functionalization of Aluminum Fuels

DTIC Science & Technology

2012-10-30

analysis of three different thermites consisting of aluminum (Al) particles with and without surface functionalization combined with molybdenum...of thermites , aluminum synthesis, aluminum fluoropolymer combustion, acid coatings Keerti S. Kappagantula, Cory Farley, Michelle L. Pantoya, Jillian...Reactivity Using Surface Functionalization of Aluminum Fuels Report Title ABSTRACT Combustion analysis of three different thermites consisting of aluminum (Al

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

Goldstein, Adam; Connaughton, Valerie; Briggs, Michael S.

We present a method to estimate the jet opening angles of long duration gamma-ray bursts (GRBs) using the prompt gamma-ray energetics and an inversion of the Ghirlanda relation, which is a correlation between the time-integrated peak energy of the GRB prompt spectrum and the collimation-corrected energy in gamma-rays. The derived jet opening angles using this method and detailed assumptions match well with the corresponding inferred jet opening angles obtained when a break in the afterglow is observed. Furthermore, using a model of the predicted long GRB redshift probability distribution observable by the Fermi Gamma-ray Burst Monitor (GBM), we estimate themore » probability distributions for the jet opening angle and rest-frame energetics for a large sample of GBM GRBs for which the redshifts have not been observed. Previous studies have only used a handful of GRBs to estimate these properties due to the paucity of observed afterglow jet breaks, spectroscopic redshifts, and comprehensive prompt gamma-ray observations, and we potentially expand the number of GRBs that can be used in this analysis by more than an order of magnitude. In this analysis, we also present an inferred distribution of jet breaks which indicates that a large fraction of jet breaks are not observable with current instrumentation and observing strategies. We present simple parameterizations for the jet angle, energetics, and jet break distributions so that they may be used in future studies.« less

Backscattered energetic neutral atoms from the Moon in the Earth's plasma sheet observed by Chandarayaan-1/Sub-keV Atom Reflecting Analyzer instrument

NASA Astrophysics Data System (ADS)

Harada, Yuki; Futaana, Yoshifumi; Barabash, Stas; Wieser, Martin; Wurz, Peter; Bhardwaj, Anil; Asamura, Kazushi; Saito, Yoshifumi; Yokota, Shoichiro; Tsunakawa, Hideo; Machida, Shinobu

2014-05-01

We present the observations of energetic neutral atoms (ENAs) produced at the lunar surface in the Earth's magnetotail. When the Moon was located in the terrestrial plasma sheet, Chandrayaan-1 Energetic Neutrals Analyzer (CENA) detected hydrogen ENAs from the Moon. Analysis of the data from CENA together with the Solar Wind Monitor (SWIM) onboard Chandrayaan-1 reveals the characteristic energy of the observed ENA energy spectrum (the e-folding energy of the distribution function) ˜100 eV and the ENA backscattering ratio (defined as the ratio of upward ENA flux to downward proton flux) <˜0.1. These characteristics are similar to those of the backscattered ENAs in the solar wind, suggesting that CENA detected plasma sheet particles backscattered as ENAs from the lunar surface. The observed ENA backscattering ratio in the plasma sheet exhibits no significant difference in the Southern Hemisphere, where a large and strong magnetized region exists, compared with that in the Northern Hemisphere. This is contrary to the CENA observations in the solar wind, when the backscattering ratio drops by ˜50% in the Southern Hemisphere. Our analysis and test particle simulations suggest that magnetic shielding of the lunar surface in the plasma sheet is less effective than in the solar wind due to the broad velocity distributions of the plasma sheet protons.

Wing attachment position of fruit fly minimizes flight cost

NASA Astrophysics Data System (ADS)

Noest, Robert; Wang, Jane

Flight is energetically costly which means insects need to find ways to reduce their energy expenditure during sustained flight. Previous work has shown that insect muscles can recover some of the energy used for producing flapping motion. Moreover the form of flapping motions are efficient for generating the required force to balance the weight. In this talk, we show that one of the morphological parameters, the wing attachment point on a fly, is suitably located to further reduce the cost for flight, while allowing the fly to be close to stable. We investigate why this is the case and attempt to find a general rule for the optimal location of the wing hinge. Our analysis is based on computations of flapping free flight together with the Floquet stability analysis of periodic flight for descending, hovering and ascending cases.

The May 17, 2012 Solar Event: Back-Tracing Analysis and Flux Reconstruction with PAMELA

NASA Technical Reports Server (NTRS)

Bruno, A.; Adriani, O.; Barbarino, G. C.; Bazilevskaya, G. A.; Bellotti, R.; Boezio, M.; Bogomolov, E. A.; Bongi, M.; Bonvicini, V.; Bottai, S.;

Energetic Phenomena on the Sun: The Solar Maximum Mission Flare Workshop. Proceedings

NASA Technical Reports Server (NTRS)

Kundu, Mukul (Editor); Woodgate, Bruce (Editor)

1986-01-01

The general objectives of the conference were as follows: (1) Synthesize flare studies after three years of Solar Maximum Mission (SSM) data analysis. Encourage a broader participation in the SMM data analysis and combine this more fully with theory and other data sources-data obtained with other spacecraft such as the HINOTORI, p78-1, and ISEE-3 spacecrafts, and with the Very Large Array (VLA) and many other ground-based instruments. Many coordinated data sets, unprecedented in their breadth of coverage and multiplicity of sources, had been obtained within the structure of the Solar Maximum Year (SMY). (2) Stimulate joint studies, and publication in the general scientific literature. The intended primary benefit was for informal collaborations to be started or broadened at the Workshops with subsequent publications. (3) Provide a special publication resulting from the Workshop.

Communication: Local energetic analysis of the interfacial and surface energies of graphene from the single layer to graphite

NASA Astrophysics Data System (ADS)

Kocherlakota, Lakshmi S.; Krajina, Brad A.; Overney, René M.

2015-12-01

Recent advances in scanning probe methods that provide direct access to the surface free energy of inorganic layered materials in terms of the Hamaker constant yield energetic values for monolayer graphene that differ substantially, by a factor of around 0.4, from bulk graphite. The onset of bulk deviating energy values was observed at a multilayer slab thickness of ˜3 nm, corresponding to a layer number of 10. The findings, complemented with extractions from water contact angle measurements and calculated interlayer binding energies, find short-range ordinary van der Waals interactions to be most prominently affected by dimensional constraints and many-body interactions.

Communication: Local energetic analysis of the interfacial and surface energies of graphene from the single layer to graphite.

PubMed

Kocherlakota, Lakshmi S; Krajina, Brad A; Overney, René M

2015-12-28

Recent advances in scanning probe methods that provide direct access to the surface free energy of inorganic layered materials in terms of the Hamaker constant yield energetic values for monolayer graphene that differ substantially, by a factor of around 0.4, from bulk graphite. The onset of bulk deviating energy values was observed at a multilayer slab thickness of ∼3 nm, corresponding to a layer number of 10. The findings, complemented with extractions from water contact angle measurements and calculated interlayer binding energies, find short-range ordinary van der Waals interactions to be most prominently affected by dimensional constraints and many-body interactions.

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

NASA Astrophysics Data System (ADS)

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.

Impact of canine overweight and obesity on health-related quality of life.

PubMed

Yam, P S; Butowski, C F; Chitty, J L; Naughton, G; Wiseman-Orr, M L; Parkin, T; Reid, J

2016-05-01

Canine obesity is increasing in prevalence in the UK and raises concerns about dog welfare. This study compares the health-related quality of life (HRQL) of dogs of varying body condition: overweight and obese (BCS 4 and 5) versus non-overweight dogs (BCS 2 and 3), obese (BCS 5) versus non-overweight (BCS 2 and 3) and an overall comparison between all four BCS (BCS 2, 3, 4 and 5) using a novel, validated HRQL instrument which is both web and mobile tablet/phone app based. Of 271 dog owners who were approached, 174 completed a web-based instrument (2013) or a mobile tablet app instrument (2014) during the summers of 2013 and 2014. Automatically generated scores in four domains of HRQL (energetic/enthusiastic, happy/content, active/comfortable, calm/relaxed) were compared for dogs with each of the body condition scores (BCS 2-5). For all body condition scores a statistically significant difference was found between the HRQL scores in two of the domains: energetic/enthusiastic (p=0.02) and active comfortable (p=0.004). When BCS 2 and 3 were compared to BCS 4 and 5, statistical significance was found in the same two domains - energetic/enthusiastic (p=0.01) and active comfortable (p=0.001) - as it was in comparison of non-overweight (BCS 2 and 3) compared to obese dogs (BCS 5): energetic/enthusiastic (p=0.012) and active comfortable (p=0.004). These results suggest that overweight and obese dogs have a reduced HRQL in two of the domains compared to non-overweight dogs, and that differences in HRQL are detectable between BCS scores 2, 3, 4 and 5. Copyright © 2016 Elsevier B.V. All rights reserved.

Solar Energetic Particle Studies with PAMELA

NASA Technical Reports Server (NTRS)

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.

Energetic and nutritional constraints on infant brain development: implications for brain expansion during human evolution.

PubMed

Cunnane, Stephen C; Crawford, Michael A

2014-12-01

The human brain confronts two major challenges during its development: (i) meeting a very high energy requirement, and (ii) reliably accessing an adequate dietary source of specific brain selective nutrients needed for its structure and function. Implicitly, these energetic and nutritional constraints to normal brain development today would also have been constraints on human brain evolution. The energetic constraint was solved in large measure by the evolution in hominins of a unique and significant layer of body fat on the fetus starting during the third trimester of gestation. By providing fatty acids for ketone production that are needed as brain fuel, this fat layer supports the brain's high energy needs well into childhood. This fat layer also contains an important reserve of the brain selective omega-3 fatty acid, docosahexaenoic acid (DHA), not available in other primates. Foremost amongst the brain selective minerals are iodine and iron, with zinc, copper and selenium also being important. A shore-based diet, i.e., fish, molluscs, crustaceans, frogs, bird's eggs and aquatic plants, provides the richest known dietary sources of brain selective nutrients. Regular access to these foods by the early hominin lineage that evolved into humans would therefore have helped free the nutritional constraint on primate brain development and function. Inadequate dietary supply of brain selective nutrients still has a deleterious impact on human brain development on a global scale today, demonstrating the brain's ongoing vulnerability. The core of the shore-based paradigm of human brain evolution proposes that sustained access by certain groups of early Homo to freshwater and marine food resources would have helped surmount both the nutritional as well as the energetic constraints on mammalian brain development. Copyright © 2014 Elsevier Ltd. All rights reserved.

Energetic-particle-induced geodesic acoustic mode.

PubMed

Fu, G Y

2008-10-31

A new energetic particle-induced geodesic acoustic mode (EGAM) is shown to exist. The mode frequency and mode structure are determined nonperturbatively by energetic particle kinetic effects. In particular the EGAM frequency is found to be substantially lower than the standard GAM frequency. The radial mode width is determined by the energetic particle drift orbit width and can be fairly large for high energetic particle pressure and large safety factor. These results are consistent with the recent experimental observation of the beam-driven n=0 mode in DIII-D.

Recognizing speech under a processing load: dissociating energetic from informational factors.

PubMed

Mattys, Sven L; Brooks, Joanna; Cooke, Martin

2009-11-01

Effects of perceptual and cognitive loads on spoken-word recognition have so far largely escaped investigation. This study lays the foundations of a psycholinguistic approach to speech recognition in adverse conditions that draws upon the distinction between energetic masking, i.e., listening environments leading to signal degradation, and informational masking, i.e., listening environments leading to depletion of higher-order, domain-general processing resources, independent of signal degradation. We show that severe energetic masking, such as that produced by background speech or noise, curtails reliance on lexical-semantic knowledge and increases relative reliance on salient acoustic detail. In contrast, informational masking, induced by a resource-depleting competing task (divided attention or a memory load), results in the opposite pattern. Based on this clear dissociation, we propose a model of speech recognition that addresses not only the mapping between sensory input and lexical representations, as traditionally advocated, but also the way in which this mapping interfaces with general cognition and non-linguistic processes.

Simulated and measured neutron/gamma light output distribution for poly-energetic neutron/gamma sources

NASA Astrophysics Data System (ADS)

Hosseini, S. A.; Zangian, M.; Aghabozorgi, S.

2018-03-01

In the present paper, the light output distribution due to poly-energetic neutron/gamma (neutron or gamma) source was calculated using the developed MCNPX-ESUT-PE (MCNPX-Energy engineering of Sharif University of Technology-Poly Energetic version) computational code. The simulation of light output distribution includes the modeling of the particle transport, the calculation of scintillation photons induced by charged particles, simulation of the scintillation photon transport and considering the light resolution obtained from the experiment. The developed computational code is able to simulate the light output distribution due to any neutron/gamma source. In the experimental step of the present study, the neutron-gamma discrimination based on the light output distribution was performed using the zero crossing method. As a case study, 241Am-9Be source was considered and the simulated and measured neutron/gamma light output distributions were compared. There is an acceptable agreement between the discriminated neutron/gamma light output distributions obtained from the simulation and experiment.

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

NASA Astrophysics Data System (ADS)

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.

Interchange mode excited by trapped energetic ions

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

Nishimura, Seiya, E-mail: n-seiya@kobe-kosen.ac.jp

2015-07-15

The kinetic energy principle describing the interaction between ideal magnetohydrodynamic (MHD) modes with trapped energetic ions is revised. A model is proposed on the basis of the reduced ideal MHD equations for background plasmas and the bounce-averaged drift-kinetic equation for trapped energetic ions. The model is applicable to large-aspect-ratio toroidal devices. Specifically, the effect of trapped energetic ions on the interchange mode in helical systems is analyzed. Results show that the interchange mode is excited by trapped energetic ions, even if the equilibrium states are stable to the ideal interchange mode. The energetic-ion-induced branch of the interchange mode might bemore » associated with the fishbone mode in helical systems.« less

Criteria for solid recovered fuels as a substitute for fossil fuels--a review.

PubMed

Beckmann, Michael; Pohl, Martin; Bernhardt, Daniel; Gebauer, Kathrin

2012-04-01

The waste treatment, particularly the thermal treatment of waste has changed fundamentally in the last 20 years, i.e. from facilities solely dedicated to the thermal treatment of waste to facilities, which in addition to that ensure the safe plant operation and fulfill very ambitious criteria regarding emission reduction, resource recovery and energy efficiency as well. Therefore this contributes to the economic use of raw materials and due to the energy recovered from waste also to the energy provision. The development described had the consequence that waste and solid recovered fuels (SRF) has to be evaluated based on fuel criteria as well. Fossil fuels - coal, crude oil, natural gas etc. have been extensively investigated due to their application in plants for energy conversion and also due to their use in the primary industry. Thereby depending on the respective processes, criteria on fuel technical properties can be derived. The methods for engineering analysis of regular fuels (fossil fuels) can be transferred only partially to SRF. For this reason methods are being developed or adapted to current analytical methods for the characterization of SRF. In this paper the possibilities of the energetic utilization of SRF and the characterization of SRF before and during the energetic utilization will be discussed.

Quantitative characterization of new supramolecular synthons involving fluorine atoms in the crystal structures of di- and tetrafluorinated benzamides.

PubMed

Mondal, Pradip Kumar; Yadav, Hare Ram; Choudhury, Angshuman Roy; Chopra, Deepak

2017-10-01

Strong hydrogen bonds play a significant role in crystal packing. In particular, the involvement of interactions involving fluorine in controlling the crystal packing requires appropriate attention, especially in the presence of other strong hydrogen bonds. In the present study, a detailed quantitative assessment has been performed of the nature, energetics and topological properties derived from the electron density in model compounds based on fluorinated benzamides (a total of 46 fluorine-substituted benzamides containing multiple fluorine atoms) in the solid state. The primary motivation in the design of such molecules is to enhance the acidity of the interacting H atoms in the presence of an increasing number of F atoms on the molecular scaffold, resulting in increased propensity towards the formation of intermolecular interactions involving organic fluorine. This exercise has resulted in the identification of new and frequently occurring supramolecular synthons involving F atoms in the packing of molecules in the solid state. The energetics associated with short and directional intermolecular Csp 2 -H...F-Csp 2 interactions with significantly high electrostatic contributions is noteworthy, and the topological analysis reveals the bonding character of these ubiquitous interactions in crystal packing in addition to the presence of Csp 2 -F...F-Csp 2 contacts.

Structural, energetic, and UV-Vis spectral analysis of UVA filter 4-tert-butyl-4'-methoxydibenzoylmethane.

PubMed

Pinto da Silva, Luís; Ferreira, Paulo J O; Duarte, Darío J R; Miranda, Margarida S; Esteves da Silva, Joaquim C G

2014-02-27

The growing awareness of the harmful effects of ultraviolet (UV) solar radiation has increased the production and consumption of sunscreen products, which contain organic and inorganic molecules named UV filters that absorb, reflect, or scatter UV radiation, thus minimizing negative human health effects. 4-tert-Butyl-4'-methoxydibenzoylmethane (BMDBM) is one of the few organic UVA filters and the most commonly used. BMDBM exists in sunscreens in the enol form which absorbs strongly in the UVA range. However, under sunlight irradiation tautomerization occurs to the keto form, resulting in the loss of UV protection. In this study we have performed quantum chemical calculations to study the excited-state molecular structure and excitation spectra of the enol and keto tautomers of BMDBM. This knowledge is of the utmost importance as the starting point for studies aiming at the understanding of its activity when applied on human skin and also its fate once released into the aquatic environment. The efficiency of excitation transitions was rationalized based on the concept of molecular orbital superposition. The loss of UV protection was attributed to the enol → keto phototautomerism and subsequent photodegradation. Although this process is not energetically favorable in the singlet bright state, photodegradation is possible because of intersystem crossing to the first two triplet states.

Energetic Extremes in Aquatic Locomotion by Coral Reef Fishes

PubMed Central

Fulton, Christopher J.; Johansen, Jacob L.; Steffensen, John F.

2013-01-01

Underwater locomotion is challenging due to the high friction and resistance imposed on a body moving through water and energy lost in the wake during undulatory propulsion. While aquatic organisms have evolved streamlined shapes to overcome such resistance, underwater locomotion has long been considered a costly exercise. Recent evidence for a range of swimming vertebrates, however, has suggested that flapping paired appendages around a rigid body may be an extremely efficient means of aquatic locomotion. Using intermittent flow-through respirometry, we found exceptional energetic performance in the Bluelined wrasse Stethojulis bandanensis, which maintains tuna-like optimum cruising speeds (up to 1 metre s−1) while using 40% less energy than expected for their body size. Displaying an exceptional aerobic scope (22-fold above resting), streamlined rigid-body posture, and wing-like fins that generate lift-based thrust, S. bandanensis literally flies underwater to efficiently maintain high optimum swimming speeds. Extreme energetic performance may be key to the colonization of highly variable environments, such as the wave-swept habitats where S. bandanensis and other wing-finned species tend to occur. Challenging preconceived notions of how best to power aquatic locomotion, biomimicry of such lift-based fin movements could yield dramatic reductions in the power needed to propel underwater vehicles at high speed. PMID:23326566

Utilization of rapeseed pellet from fatty acid methyl esters production as an energy source.

PubMed

Ciunel, Krzysztof; Klugmann-Radziemska, Ewa

2014-01-01

Rapeseed pellet - crushed seed residue from oil extraction is a by-product of fatty acid methyl esters production process. As other types of biomass, it can either be burned directly in furnaces or processed to increase its energetic value. Biomass is renewable, abundant and has domestic usage; the sources ofbiomass can help the world reduce its dependence on petroleum products, fossil coal and natural gas. Energetically effective utilization of rapeseed pellet could substantially improve the economic balance of an individual household in which biodiesel for fulfilling the producer's own energetic demand is obtained. In this article, the experimental results of combusting rapeseed pellet in a calorimeter, combustion in a boiler heater and the analysis of the emissions level of different pollutants in exhaust fumes during different stages of biomass boiler operation are presented. It has been proved that the pellet, a by-product of biodiesel production, is not only a valuable substitute of animal fodder, but also an excellent renewable and environmentally friendly energy source, viable for use in household tap water heating installations.

Energetics and Dynamics Across the Bcl-2-Regulated Apoptotic Pathway Reveal Distinct Evolutionary Determinants of Specificity and Affinity.

PubMed

Ivanov, Stefan M; Huber, Roland G; Warwicker, Jim; Bond, Peter J

2016-11-01

Critical regulatory pathways are replete with instances of intra- and interfamily protein-protein interactions due to the pervasiveness of gene duplication throughout evolution. Discerning the specificity determinants within these systems has proven a challenging task. Here, we present an energetic analysis of the specificity determinants within the Bcl-2 family of proteins (key regulators of the intrinsic apoptotic pathway) via a total of ∼20 μs of simulation of 60 distinct protein-protein complexes. We demonstrate where affinity and specificity of protein-protein interactions arise across the family, and corroborate our conclusions with extensive experimental evidence. We identify energy and specificity hotspots that may offer valuable guidance in the design of targeted therapeutics for manipulating the protein-protein interactions within the apoptosis-regulating pathway. Moreover, we propose a conceptual framework that allows us to quantify the relationship between sequence, structure, and binding energetics. This approach may represent a general methodology for investigating other paralogous protein-protein interaction sites. Copyright © 2016 Elsevier Ltd. All rights reserved.

Measurements and modelling of fast-ion redistribution due to resonant MHD instabilities in MAST

NASA Astrophysics Data System (ADS)

Jones, O. M.; Cecconello, M.; McClements, K. G.; Klimek, I.; Akers, R. J.; Boeglin, W. U.; Keeling, D. L.; Meakins, A. J.; Perez, R. V.; Sharapov, S. E.; Turnyanskiy, M.; the MAST Team

2015-12-01

The results of a comprehensive investigation into the effects of toroidicity-induced Alfvén eigenmodes (TAE) and energetic particle modes on the NBI-generated fast-ion population in MAST plasmas are reported. Fast-ion redistribution due to frequency-chirping TAE in the range 50 kHz-100 kHz and frequency-chirping energetic particle modes known as fishbones in the range 20 kHz-50 kHz, is observed. TAE and fishbones are also observed to cause losses of fast ions from the plasma. The spatial and temporal evolution of the fast-ion distribution is determined using a fission chamber, a radially-scanning collimated neutron flux monitor, a fast-ion deuterium alpha spectrometer and a charged fusion product detector. Modelling using the global transport analysis code Transp, with ad hoc anomalous diffusion and fishbone loss models introduced, reproduces the coarsest features of the affected fast-ion distribution in the presence of energetic particle-driven modes. The spectrally and spatially resolved measurements show, however, that these models do not fully capture the effects of chirping modes on the fast-ion distribution.

Optimal control, optimization and asymptotic analysis of Purcell's microswimmer model

NASA Astrophysics Data System (ADS)

Wiezel, Oren; Or, Yizhar

2016-11-01

Purcell's swimmer (1977) is a classic model of a three-link microswimmer that moves by performing periodic shape changes. Becker et al. (2003) showed that the swimmer's direction of net motion is reversed upon increasing the stroke amplitude of joint angles. Tam and Hosoi (2007) used numerical optimization in order to find optimal gaits for maximizing either net displacement or Lighthill's energetic efficiency. In our work, we analytically derive leading-order expressions as well as next-order corrections for both net displacement and energetic efficiency of Purcell's microswimmer. Using these expressions enables us to explicitly show the reversal in direction of motion, as well as obtaining an estimate for the optimal stroke amplitude. We also find the optimal swimmer's geometry for maximizing either displacement or energetic efficiency. Additionally, the gait optimization problem is revisited and analytically formulated as an optimal control system with only two state variables, which can be solved using Pontryagin's maximum principle. It can be shown that the optimal solution must follow a "singular arc". Numerical solution of the boundary value problem is obtained, which exactly reproduces Tam and Hosoi's optimal gait.

Energetics of swimming by the ferret: consequences of forelimb paddling.

PubMed

Fish, Frank E; Baudinette, Russell V

2008-06-01

The domestic ferret (Mustela putorius furo) swims by alternate strokes of the forelimbs. This pectoral paddling is rare among semi-aquatic mammals. The energetic implications of swimming by pectoral paddling were examined by kinematic analysis and measurement of oxygen consumption. Ferrets maintained a constant stroke frequency, but increased swimming speed by increasing stroke amplitude. The ratio of swimming velocity to foot stroke velocity was low, indicating a low propulsive efficiency. Metabolic rate increased linearly with increasing speed. The cost of transport decreased with increasing swimming speed to a minimum of 3.59+/-0.28 J N(-1) m(-1) at U=0.44 m s(-1). The minimum cost of transport for the ferret was greater than values for semi-aquatic mammals using hind limb paddling, but lower than the minimum cost of transport for the closely related quadrupedally paddling mink. Differences in energetic performance may be due to the amount of muscle recruited for propulsion and the interrelationship hydrodynamic drag and interference between flow over the body surface and flow induced by propulsive appendages.

Interplay of confinement and surface energetics in the interaction of water with a metal–organic framework

DOE PAGES

Wu, Di; Guo, Xiaofeng; Sun, Hui; ...

2016-03-24

Here, the enthalpy of water adsorption (Δh) on the metal–organic framework (MOF) HKUST-1 has been determined directly by calorimetry. The most exothermic value of Δh [–119.4 ± 0.5 kJ/(mol of water)] occurs at zero coverage and perhaps represents water confinement in the smallest (4-Å) cages. An intermediate Δh value of –50.2 ± 1.8 kJ/(mol of water) at higher loading probably corresponds to the binding of water on the available Cu nodes and subsequent filling of the largest (11-Å) pores. The weakest interactions take place in the medium (10-Å) cages, showing weak inclusion of water clusters in a limited hydrophobic environment.more » By combining ethanol adsorption calorimetry, mathematical analysis of the slope of the water adsorption isotherm, and the differential enthalpy of water adsorption curve, we are able not only to develop an approach to separate energetically multistage guest–host interactions in complex MOF architectures but also to distinguish a sequence of interactions with very similar energetic effects.« less

First Observations of a Foreshock Bubble at Earth: Implications for Magnetospheric Activity and Energetic Particle Acceleration

NASA Technical Reports Server (NTRS)

Turner, D. L.; Omidi, N.; Sibeck, D. G.; Angelopoulos, V.

2011-01-01

Earth?s foreshock, which is the quasi-parallel region upstream of the bow shock, is a unique plasma region capable of generating several kinds of large-scale phenomena, each of which can impact the magnetosphere resulting in global effects. Interestingly, such phenomena have also been observed at planetary foreshocks throughout our solar system. Recently, a new type of foreshock phenomena has been predicted: foreshock bubbles, which are large-scale disruptions of both the foreshock and incident solar wind plasmas that can result in global magnetospheric disturbances. Here we present unprecedented, multi-point observations of foreshock bubbles at Earth using a combination of spacecraft and ground observations primarily from the Time History of Events and Macroscale Interactions during Substorms (THEMIS) mission, and we include detailed analysis of the events? global effects on the magnetosphere and the energetic ions and electrons accelerated by them, potentially by a combination of first and second order Fermi and shock drift acceleration processes. This new phenomena should play a role in energetic particle acceleration at collisionless, quasi-parallel shocks throughout the Universe.

Stab Sensitivity of Energetic Nanolaminates

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

Gash, A; Barbee, T; Cervantes, O

2006-05-22

This work details the stab ignition, small-scale safety, and energy release characteristics of bimetallic Al/Ni(V) and Al/Monel energetic nanolaminate freestanding thin films. The influence of the engineered nanostructural features of the energetic multilayers is correlated with both stab initiation and small-scale energetic materials testing results. Structural parameters of the energetic thin films found to be important include the bi-layer period, total thickness of the film, and presence or absence of aluminum coating layers. In general the most sensitive nanolaminates were those that were relatively thick, possessed fine bi-layer periods, and were not coated. Energetic nanolaminates were tested for their stabmore » sensitivity as freestanding continuous parts and as coarse powders. The stab sensitivity of mock M55 detonators loaded with energetic nanolaminate was found to depend strongly upon both the particle size of the material and the configuration of nanolaminate material, in the detonator cup. In these instances stab ignition was observed with input energies as low as 5 mJ for a coarse powder with an average particle dimension of 400 {micro}m. Selected experiments indicate that the reacting nanolaminate can be used to ignite other energetic materials such as sol-gel nanostructured thermite, and conventional thermite that was either coated onto the multilayer substrate or pressed on it. These results demonstrate that energetic nanolaminates can be tuned to have precise and controlled ignition thresholds and can initiate other energetic materials and therefore are viable candidates as lead-free impact initiated igniters or detonators.« less

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

NASA Technical Reports Server (NTRS)

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.

Optimization of interaction conditions for efficient short laser pulse amplification by stimulated Brillouin scattering in the strongly coupled regime

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

Chiaramello, M.; Riconda, C.; Amiranoff, F.

Plasma amplification of low energy, a short (∼100–500 fs) laser pulse by an energetic long (∼10 ps) pulse via strong coupling Stimulated Brillouin Backscattering is investigated with an extensive analysis of one-dimensional particle-in-cell simulations. Parameters relevant to nowadays experimental conditions are investigated. The obtained seed pulse spectra are analyzed as a function of the interaction conditions such as plasma profile, pulses delay, and seed or pulse duration. The factors affecting the amount of energy transferred are determined, and the competition between Brillouin-based amplification and parasitic Raman backscattering is analyzed, leading to the optimization of the interaction conditions.

Very high energy gamma ray extension of GRO observations

NASA Technical Reports Server (NTRS)

Weekes, Trevor C.

1992-01-01

This has been an exiciting year for high energy gamma-ray astronomy, both from space and from ground-based observatories. It has been a particularly active period for the Whipple Observatory gamma-ray group. In phase 1 of the Compton Gamma Ray Observatory (GRO), there has not been too much opportunity for overlapping observations with the Energetic Gamma Ray Experiment Telescope (EGRET) and the other GRO telescopes; however, significant progress was made in the development of data analysis techniques and in improving the sensitivity of the technique which will have direct application in correlative observations in phase 2. Progress made during the period 1 Jul. 1991 - 31 Dec. 1991 is presented.

Calculating Radiation Dose for Biological Tissue

NASA Image and Video Library

2013-05-30

This graph based on data from the RAD instrument onboard NASA Mars Science Laboratory spacecraft shows the flux of energetic particles vertical axis as a function of the estimated energy deposited in water horizontal axis.

Cognitive cost as dynamic allocation of energetic resources

PubMed Central

Christie, S. Thomas; Schrater, Paul

2015-01-01

While it is widely recognized that thinking is somehow costly, involving cognitive effort and producing mental fatigue, these costs have alternatively been assumed to exist, treated as the brain's assessment of lost opportunities, or suggested to be metabolic but with implausible biological bases. We present a model of cognitive cost based on the novel idea that the brain senses and plans for longer-term allocation of metabolic resources by purposively conserving brain activity. We identify several distinct ways the brain might control its metabolic output, and show how a control-theoretic model that models decision-making with an energy budget can explain cognitive effort avoidance in terms of an optimal allocation of limited energetic resources. The model accounts for both subject responsiveness to reward and the detrimental effects of hypoglycemia on cognitive function. A critical component of the model is using astrocytic glycogen as a plausible basis for limited energetic reserves. Glycogen acts as an energy buffer that can temporarily support high neural activity beyond the rate supported by blood glucose supply. The published dynamics of glycogen depletion and repletion are consonant with a broad array of phenomena associated with cognitive cost. Our model thus subsumes both the “cost/benefit” and “limited resource” models of cognitive cost while retaining valuable contributions of each. We discuss how the rational control of metabolic resources could underpin the control of attention, working memory, cognitive look ahead, and model-free vs. model-based policy learning. PMID:26379482

Cognitive cost as dynamic allocation of energetic resources.

PubMed

Christie, S Thomas; Schrater, Paul

2015-01-01

While it is widely recognized that thinking is somehow costly, involving cognitive effort and producing mental fatigue, these costs have alternatively been assumed to exist, treated as the brain's assessment of lost opportunities, or suggested to be metabolic but with implausible biological bases. We present a model of cognitive cost based on the novel idea that the brain senses and plans for longer-term allocation of metabolic resources by purposively conserving brain activity. We identify several distinct ways the brain might control its metabolic output, and show how a control-theoretic model that models decision-making with an energy budget can explain cognitive effort avoidance in terms of an optimal allocation of limited energetic resources. The model accounts for both subject responsiveness to reward and the detrimental effects of hypoglycemia on cognitive function. A critical component of the model is using astrocytic glycogen as a plausible basis for limited energetic reserves. Glycogen acts as an energy buffer that can temporarily support high neural activity beyond the rate supported by blood glucose supply. The published dynamics of glycogen depletion and repletion are consonant with a broad array of phenomena associated with cognitive cost. Our model thus subsumes both the "cost/benefit" and "limited resource" models of cognitive cost while retaining valuable contributions of each. We discuss how the rational control of metabolic resources could underpin the control of attention, working memory, cognitive look ahead, and model-free vs. model-based policy learning.

The Radiation, Interplanetary Shocks, and Coronal Sources (RISCS) Toolset

NASA Technical Reports Server (NTRS)

Zank, G. P.; Spann, J.

2014-01-01

We outline a plan to develop a physics based predictive toolset RISCS to describe the interplanetary energetic particle and radiation environment throughout the inner heliosphere, including at the Earth. To forecast and "nowcast" the radiation environment requires the fusing of three components: 1) the ability to provide probabilities for incipient solar activity; 2) the use of these probabilities and daily coronal and solar wind observations to model the 3D spatial and temporal heliosphere, including magnetic field structure and transients, within 10 AU; and 3) the ability to model the acceleration and transport of energetic particles based on current and anticipated coronal and heliospheric conditions. We describe how to address 1) - 3) based on our existing, well developed, and validated codes and models. The goal of RISCS toolset is to provide an operational forecast and "nowcast" capability that will a) predict solar energetic particle (SEP) intensities; b) spectra for protons and heavy ions; c) predict maximum energies and their duration; d) SEP composition; e) cosmic ray intensities, and f) plasma parameters, including shock arrival times, strength and obliquity at any given heliospheric location and time. The toolset would have a 72 hour predicative capability, with associated probabilistic bounds, that would be updated hourly thereafter to improve the predicted event(s) and reduce the associated probability bounds. The RISCS toolset would be highly adaptable and portable, capable of running on a variety of platforms to accommodate various operational needs and requirements.

Ecological and Economic Aspects of the Application of Sewage Sludge in Energetic Plant Plantations - A Swot Analysis

NASA Astrophysics Data System (ADS)

Wójcik, Marta; Stachowicz, Feliks; Masłoń, Adam

2017-12-01

Sewage sludge management in Poland is a relatively new field of waste management called "in statu nascendi", the standards of which have not been recognized yet. It also requires the implementation of new solutions in the field of sewage sludge. So far, the most popular method of sewage sludge utilization has been landfill disposal. In line with the restriction placed on landfill waste with a calorific value above 6 MJ/kg introduced on 1 January 2016, agricultural use and thermal methods are particularly applied. Municipal sewage sludge may be successfully used in the cultivation of energetic plant plantations. The aforementioned waste could be treated as an alternative to traditional mineral fertilizers, which in turn might successfully provide valuable nutrients for plants. This paper illustrates the SWOT analysis (Strengths, Weaknesses, Opportunities, and Threats) associated with the use of sewage sludge from Świlcza-Kamyszyn WTTP (Podkarpackie Province, Poland) for agricultural purposes. This analysis could be useful in evaluating the utility of sewage sludge in perennial plant plantations in order to determine the appropriate waste management strategies.

A Satellite Data Analysis and CubeSat Instrument Simulator Tool for Simultaneous Multi-spacecraft Measurements of Solar Energetic Particles

NASA Astrophysics Data System (ADS)

Vannitsen, Jordan; Rizzitelli, Federico; Wang, Kaiti; Segret, Boris; Juang, Jyh-Ching; Miau, Jiun-Jih

2017-12-01

This paper presents a Multi-satellite Data Analysis and Simulator Tool (MDAST), developed with the original goal to support the science requirements of a Martian 3-Unit CubeSat mission profile named Bleeping Interplanetary Radiation Determination Yo-yo (BIRDY). MDAST was firstly designed and tested by taking into account the positions, attitudes, instruments field of view and energetic particles flux measurements from four spacecrafts (ACE, MSL, STEREO A, and STEREO B). Secondly, the simulated positions, attitudes and instrument field of view from the BIRDY CubeSat have been adapted for input. And finally, this tool can be used for data analysis of the measurements from the four spacecrafts mentioned above so as to simulate the instrument trajectory and observation capabilities of the BIRDY CubeSat. The onset, peak and end time of a solar particle event is specifically defined and identified with this tool. It is not only useful for the BIRDY mission but also for analyzing data from the four satellites aforementioned and can be utilized for other space weather missions with further customization.

Solar Coronal and photospheric abundances from solar energetic particle measurements

NASA Technical Reports Server (NTRS)

Breneman, H.; Stone, E. C.

1985-01-01

Solar energetic particle (SEP) elemental abundance data from the cosmic ray subsystem (CRS) aboard the Voyager 1 and 2 spacecraft are used to derive unfractionated coronal and photospheric abundances for elements with 3 Z or = 30. It is found that the ionic charge-to-mass ratio (Q/M) is the principal organizing parameter for the fractionation of SEPs by acceleration and propagation processes and for flare-to-flare variability, making possible a single-parameter Q/M-dependent correction to the average SEP abundances to obtain unfractionated coronal abundances. A further correction based on first ionization potential allows the determination of unfractionated photospheric abundances.

Solar coronal and photospheric abundances from solar energetic particle measurements

NASA Technical Reports Server (NTRS)

Breneman, H. H.; Stone, E. C.

1985-01-01

Solar energetic particle (SEP) elemental abundance data from the cosmic ray subsystem (CRS) aboard the Voyager 1 and 2 spacecraft are used to derive unfractionated coronal and photospheric abundances for elements with Z = 6-30. It is found that the ionic charge-to-mass ratio (Q/M) is the principal organizing parameter for the fractionation of SEPs by acceleration and propagation processes and for flare-to-flare variability, making possible a single-parameter Q/M-dependent correction to the average SEP abundances to obtain unfractionated coronal abundances. A further correction based on first ionization potential allows the determination of unfractionated photospheric abundances.

Correspondence between solar fine-scale structures in the corona, transition region, and lower atmosphere from collaborative observations

NASA Technical Reports Server (NTRS)

Moses, J. Daniel; Cook, J. W.; Bartoe, J.-D. F.; Brueckner, G. E.; Dere, K. P.; Webb, D. F.; Davis, John M.; Recely, F.; Martin, S. F.; Zirin, H.

1989-01-01

The Soft X-Ray Imaging Payload and the High Resolution Telescope and Spectrograph (HRTS) instrument were launched from White Sands on 11 December 1987 in coordinated sounding rocket flights to investigate the correspondence of coronal and transition region structures, especially the relationship between X-ray bright points (XBPs) and transition region small spatial scale energetic events. The coaligned data from X-ray images are presented along with maps of sites of transition region energetic events observed in C IV (100,000 K), HRTS 1600 A spectroheliograms of the T sub min region and ground based magnetogram and He I 10830 A images.

Application of Van Der Waals Density Functional Theory to Study Physical Properties of Energetic Materials

NASA Astrophysics Data System (ADS)

Conroy, M. W.; Budzevich, M. M.; Lin, Y.; Oleynik, I. I.; White, C. T.

2009-12-01

An empirical correction to account for van der Waals interactions based on the work of Neumann and Perrin [J. Phys. Chem. B 109, 15531 (2005)] was applied to density functional theory calculations of energetic molecular crystals. The calculated equilibrium unit-cell volumes of FOX-7, β-HMX, solid nitromethane, PETN-I, α-RDX, and TATB show a significant improvement in the agreement with experimental results. Hydrostatic-compression simulations of β-HMX, PETN-I, and α-RDX were also performed. The isothermal equations of state calculated from the results show increased agreement with experiment in the pressure intervals studied.

A Comparison of Techniques for Determining Mass Outflow Rates in the Type 2 Quasar Markarian 34

NASA Astrophysics Data System (ADS)

Revalski, Mitchell; Crenshaw, D. Michael; Fischer, Travis C.; Kraemer, Steven B.; Schmitt, Henrique R.; Dashtamirova, Dzhuliya; Pope, Crystal L.

2018-06-01

We present spatially resolved measurements of the mass outflow rates and energetics for the Narrow Line Region (NLR) outflows in the type 2 quasar Markarian 34. Using data from the Hubble Space Telescope and Apache point observatory, together with Cloudy photoionization models, we calculate the radial mass distribution of ionized gas and map its kinematics. We compare the results of this technique to global outflow rates that characterize NLR outflows with a single outflow rate and energetic measurement. We find that NLR mass estimates based on emission line luminosities produce more consistent results than techniques employing filling factors.

Charge-free low-temperature method of forming thin film-based nanoscale materials and structures on a substrate

DOEpatents

Hoffbauer, Mark [Los Alamos, NM; Mueller, Alex [Santa Fe, NM

2008-07-01

A method of forming a nanostructure at low temperatures. A substrate that is reactive with one of atomic oxygen and nitrogen is provided. A flux of neutral atoms of at least one of nitrogen and oxygen is generated within a laser-sustained-discharge plasma source and a collimated beam of energetic neutral atoms and molecules is directed from the plasma source onto a surface of the substrate to form the nanostructure. The energetic neutral atoms and molecules in the plasma have an average kinetic energy in a range from about 1 eV to about 5 eV.

Could Tyrannosaurus rex have been a scavenger rather than a predator? An energetics approach.

PubMed Central

Ruxton, Graeme D; Houston, David C

2003-01-01

Arguments on whether Tyrannosaurus rex was likely to have been an active predator or a scavenger have been based on evidence from jaw morphology and/or dentition. Here, we adopt an entirely novel approach, using energetic arguments to estimate the minimum productivity that would be required for an ecosystem to support a scavenger of the size of T. rex. We argue that an ecosystem as productive as the current Serengeti would provide sufficient carrion for such a scavenger. Hence, T. rex need not have been an active predator and could have found sufficient food purely by scavenging. PMID:12713747

Evaluation of synthetic linear motor-molecule actuation energetics

PubMed Central

Brough, Branden; Northrop, Brian H.; Schmidt, Jacob J.; Tseng, Hsian-Rong; Houk, Kendall N.; Stoddart, J. Fraser; Ho, Chih-Ming

2006-01-01

By applying atomic force microscope (AFM)-based force spectroscopy together with computational modeling in the form of molecular force-field simulations, we have determined quantitatively the actuation energetics of a synthetic motor-molecule. This multidisciplinary approach was performed on specifically designed, bistable, redox-controllable [2]rotaxanes to probe the steric and electrostatic interactions that dictate their mechanical switching at the single-molecule level. The fusion of experimental force spectroscopy and theoretical computational modeling has revealed that the repulsive electrostatic interaction, which is responsible for the molecular actuation, is as high as 65 kcal·mol−1, a result that is supported by ab initio calculations. PMID:16735470

Joint-level energetics differentiate isoinertial from speed-power resistance training-a Bayesian analysis.

PubMed

Liew, Bernard X W; Drovandi, Christopher C; Clifford, Samuel; Keogh, Justin W L; Morris, Susan; Netto, Kevin

2018-01-01

There is convincing evidence for the benefits of resistance training on vertical jump improvements, but little evidence to guide optimal training prescription. The inability to detect small between modality effects may partially reflect the use of ANOVA statistics. This study represents the results of a sub-study from a larger project investigating the effects of two resistance training methods on load carriage running energetics. Bayesian statistics were used to compare the effectiveness of isoinertial resistance against speed-power training to change countermovement jump (CMJ) and squat jump (SJ) height, and joint energetics. Active adults were randomly allocated to either a six-week isoinertial ( n  = 16; calf raises, leg press, and lunge), or a speed-power training program ( n  = 14; countermovement jumps, hopping, with hip flexor training to target pre-swing running energetics). Primary outcome variables included jump height and joint power. Bayesian mixed modelling and Functional Data Analysis were used, where significance was determined by a non-zero crossing of the 95% Bayesian Credible Interval (CrI). The gain in CMJ height after isoinertial training was 1.95 cm (95% CrI [0.85-3.04] cm) greater than the gain after speed-power training, but the gain in SJ height was similar between groups. In the CMJ, isoinertial training produced a larger increase in power absorption at the hip by a mean 0.018% (equivalent to 35 W) (95% CrI [0.007-0.03]), knee by 0.014% (equivalent to 27 W) (95% CrI [0.006-0.02]) and foot by 0.011% (equivalent to 21 W) (95% CrI [0.005-0.02]) compared to speed-power training. Short-term isoinertial training improved CMJ height more than speed-power training. The principle adaptive difference between training modalities was at the level of hip, knee and foot power absorption.

Exploring PHD fingers and H3K4me0 interactions with molecular dynamics simulations and binding free energy calculations: AIRE-PHD1, a comparative study.

PubMed

Spiliotopoulos, Dimitrios; Spitaleri, Andrea; Musco, Giovanna

2012-01-01

PHD fingers represent one of the largest families of epigenetic readers capable of decoding post-translationally modified or unmodified histone H3 tails. Because of their direct involvement in human pathologies they are increasingly considered as a potential therapeutic target. Several PHD/histone-peptide structures have been determined, however relatively little information is available on their dynamics. Studies aiming to characterize the dynamic and energetic determinants driving histone peptide recognition by epigenetic readers would strongly benefit from computational studies. Herein we focus on the dynamic and energetic characterization of the PHD finger subclass specialized in the recognition of histone H3 peptides unmodified in position K4 (H3K4me0). As a case study we focused on the first PHD finger of autoimmune regulator protein (AIRE-PHD1) in complex with H3K4me0. PCA analysis of the covariance matrix of free AIRE-PHD1 highlights the presence of a "flapping" movement, which is blocked in an open conformation upon binding to H3K4me0. Moreover, binding free energy calculations obtained through Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA) methodology are in good qualitative agreement with experiments and allow dissection of the energetic terms associated with native and alanine mutants of AIRE-PHD1/H3K4me0 complexes. MM/PBSA calculations have also been applied to the energetic analysis of other PHD fingers recognizing H3K4me0. In this case we observe excellent correlation between computed and experimental binding free energies. Overall calculations show that H3K4me0 recognition by PHD fingers relies on compensation of the electrostatic and polar solvation energy terms and is stabilized by non-polar interactions.

Energetic particle pressure in Saturn's magnetosphere measured with the Magnetospheric Imaging Instrument on Cassini

NASA Astrophysics Data System (ADS)

Sergis, N.; Krimigis, S. M.; Mitchell, D. G.; Hamilton, D. C.; Krupp, N.; Mauk, B. H.; Roelof, E. C.; Dougherty, M. K.

2009-02-01

The Magnetospheric Imaging Instrument on board Cassini has been providing measurements of energetic ion intensities, energy spectra, and ion composition, combining the Charge Energy Mass Spectrometer over the range 3 to 236 keV/e, the Low Energy Magnetospheric Measurements System for ions in the range 0.024 to 18 MeV, and the Ion and Neutral Camera for ions and energetic neutral atoms in the range 3 to > 200 keV. Results of the energetic (E > 3 keV) particle pressure distribution throughout the Saturnian magnetosphere and comparison with in situ measurements of the magnetic pressure are presented. The study offers a comprehensive depiction of the average, steady state hot plasma environment of Saturn over the 3 years since orbit insertion on 1 July 2004, with emphasis on ring current characteristics. The results may be summarized as follows: (1) The Saturnian magnetosphere possesses a dynamic, high-beta ring current located approximately between 8 and ~15 RS, primarily composed of O+ ions, and characterized by suprathermal (E > 3 keV) particle pressure, with typical values of 10-9 dyne/cm2. (2) The planetary plasma sheet shows significant asymmetries, with the dayside region being broadened in latitude (+/-50°) and extending to the magnetopause, and the nightside appearing well confined, with a thickness of ~10 RS and a northward tilt of some 10° with respect to the equatorial plane beyond ~20 RS. (3) The average radial suprathermal pressure gradient appears sufficient to modify the radial force balance and subsequently the azimuthal currents. (4) The magnetic perturbation due to the trapped energetic particle population is ~7 nT, similar to values from magnetic field-based studies (9 to 13 nT).

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

PubMed

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 method used.

How the Brain May Have Shaped Muscle Anatomy and Physiology: A Preliminary Study.

PubMed

Muchlinski, Magdalena N; Hemingway, Holden W; Pastor, Juan; Omstead, Kailey M; Burrows, Anne M

2018-03-01

Skeletal muscle fibers are often used to evaluate functional differences in locomotion. However, because there are energetic differences among muscle fiber cells, muscle fiber composition could be used to address evolutionary questions about energetics. Skeletal muscle is composed of two main types of fibers: Type I and II. The difference between the two can be reduced to how these muscle cells use oxygen and glucose. Type I fibers convert glucose to ATP using oxygen, while Type II fibers rely primarily on anaerobic metabolic processes. The expensive tissue hypothesis (ETH) proposes that the energetic demands imposed on the body by the brain result in a reduction in other expensive tissues (e.g., gastrointestinal tract). The original ETH dismisses the energetic demands of skeletal muscle, despite skeletal muscle being (1) an expensive tissue when active and (2) in direct competition for glucose with the brain. Based on these observations we hypothesize that larger brained primates will have relatively less muscle mass and a decrease in Type I fibers. As part of a larger study to test this hypothesis, we present data from 10 species of primates. We collected body mass, muscle mass, and biopsied four muscles from each specimen for histological procedures. We collected endocranial volumes from the literature. Using immunohistochemistry, a muscle fiber composition profile was created for each species sampled. Results show that larger brained primates have less muscle and fewer Type I fibers than primates with smaller brains. Results clarify the relationship between muscle mass and brain mass and illustrate how muscle mass could be used to address energetic questions. Anat Rec, 301:528-537, 2018. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Acclimatization of seasonal energetics in northern cardinals (Cardinalis cardinalis) through plasticity of metabolic rates and ceilings.

PubMed

Sgueo, Carrie; Wells, Marion E; Russell, David E; Schaeffer, Paul J

2012-07-15

Northern cardinals (Cardinalis cardinalis) are faced with energetically expensive seasonal challenges that must be met to ensure survival, including thermoregulation in winter and reproductive activities in summer. Contrary to predictions of life history theory that suggest breeding metabolic rate should be the apex of energetic effort, winter metabolism exceeds that during breeding in several temperate resident bird species. By examining whole-animal, tissue and cellular function, we ask whether seasonal acclimatization is accomplished by coordinated phenotypic plasticity of metabolic systems. We measured summit metabolism (V(O(2),sum)), daily energy expenditure (DEE) and muscle oxidative capacity under both winter (December to January) and breeding (May to June) conditions. We hypothesize that: (1) rates of energy utilization will be highest in the winter, contrary to predictions based on life history theory, and (2) acclimatization of metabolism will occur at multiple levels of organization such that birds operate with a similar metabolic ceiling during different seasons. We measured field metabolic rates using heart rate telemetry and report the first daily patterns in avian field metabolic rate. Patterns of daily energy use differed seasonally, primarily as birds maintain high metabolic rates throughout the winter daylight hours. We found that DEE and V(O(2),sum) were significantly greater and DEE occurred at a higher fraction of maximum metabolic capacity during winter, indicating an elevation of the metabolic ceiling. Surprisingly, there were no significant differences in mass or oxidative capacity of skeletal muscle. These data, highlighting the importance of examining energetic responses to seasonal challenges at multiple levels, clearly reject life history predictions that breeding is the primary energetic challenge for temperate zone residents. Further, they indicate that metabolic ceilings are seasonally flexible as metabolic effort during winter thermoregulation exceeds that of breeding.

Monitoring solar energetic particles with an armada of European spacecraft and the new automated SEPF (Solar Energetic Proton Fluxes) Tool

NASA Astrophysics Data System (ADS)

Sandberg, I.; Daglis, I. A.; Anastasiadis, A.; Balasis, G.; Georgoulis, M.; Nieminen, P.; Evans, H.; Daly, E.

2012-01-01

Solar energetic particles (SEPs) observed in interplanetary medium consist of electrons, protons, alpha particles and heavier ions (up to Fe), with energies from dozens of keVs to a few GeVs. SEP events, or SEPEs, are particle flux enhancements from background level (< 1 pfu, particle flux unit = particle cm-2sr-1s-1) to several orders of magnitude in the MeV range, and lasting from several hours to a few days. Intense SEPEs can reach fluence values as high as 1010 protons cm-2 for E > 30 MeV. The main part of SEPEs results from the acceleration of particles either by solar flares and/or by interplanetary shocks driven by Coronal Mass Ejections (CMEs); these accelerated particles propagate through the heliosphere, traveling along the interplanetary magnetic field (IMF). SEPEs show significant variability from one event to another and are an important part of space weather, because they pose a serious health risk to humans in space and a serious radiation hazard for the spacecraft hardware which may lead to severe damages. As a consequence, engineering models, observations and theoretical investigations related to the high energy particle environment is a priority issue for both robotic and manned space missions. The European Space Agency operates the Standard Radiation Environment Monitor (SREM) on-board six spacecraft: Proba-1, INTEGRAL, Rosetta, Giove-B, Herschel and Planck, which measures high-energy protons and electrons with a fair angular and spectral resolution. The fact that several SREM units operate in different orbits provides a unique chance for comparative studies of the radiation environment based on multiple data gathered by identical detectors. Furthermore, the radiation environment monitoring by the SREM unit onboard Rosetta may reveal unknown characteristics of SEPEs properties given the fact that the majority of the available radiation data and models only refer to 1AU solar distances. The Institute for Space Applications and Remote Sensing of the National Observatory of Athens (ISARS/NOA) has developed and validated a novel method to obtain flux spectra from SREM count rates. Using this method and by conducting detailed scientific studies we have showed in previous presentations and papers that the exploration and analysis of SREM data may contribute significantly to investigations and modeling efforts of SPE generation and propagation in the heliosphere and in the Earth's magnetosphere. ISARS/NOA recently released an automated software tool for the monitoring of Solar Energetic Proton Fluxes (SEPF) using measurements of SREM. The SEPF tool is based on the automated implementation of the inverse method developed by ISARS/NOA, permitting the calculation of high-energy proton fluxes from SREM data. Results of the method have been validated for selected number of past solar energetic particle events using measurements from other space-born proton monitors. The SEPF tool unfolds downlinked SREM count-rates, calculates the omnidirectional differential proton fluxes and provides results to the space weather community acting as a multi-point proton flux monitor on a daily-basis. The SEPF tool is a significant European space weather asset and will support the efforts towards an efficient European Space Situational Awareness programme.

Solar Energetic Particle Forecasting Algorithms and Associated False Alarms

NASA Astrophysics Data System (ADS)

Swalwell, B.; Dalla, S.; Walsh, R. W.

2017-11-01

Solar energetic particle (SEP) events are known to occur following solar flares and coronal mass ejections (CMEs). However, some high-energy solar events do not result in SEPs being detected at Earth, and it is these types of event which may be termed "false alarms". We define two simple SEP forecasting algorithms based upon the occurrence of a magnetically well-connected CME with a speed in excess of 1500 km s^{-1} (a "fast" CME) or a well-connected X-class flare and analyse them with respect to historical datasets. We compare the parameters of those solar events which produced an enhancement of {>} 40 MeV protons at Earth (an "SEP event") and the parameters of false alarms. We find that an SEP forecasting algorithm based solely upon the occurrence of a well-connected fast CME produces fewer false alarms (28.8%) than an algorithm which is based solely upon a well-connected X-class flare (50.6%). Both algorithms fail to forecast a relatively high percentage of SEP events (53.2% and 50.6%, respectively). Our analysis of the historical datasets shows that false-alarm X-class flares were either not associated with any CME, or were associated with a CME slower than 500 km s^{-1}; false-alarm fast CMEs tended to be associated with flare classes lower than M3. A better approach to forecasting would be an algorithm which takes as its base the occurrence of both CMEs and flares. We define a new forecasting algorithm which uses a combination of CME and flare parameters, and we show that the false-alarm ratio is similar to that for the algorithm based upon fast CMEs (29.6%), but the percentage of SEP events not forecast is reduced to 32.4%. Lists of the solar events which gave rise to {>} 40 MeV protons and the false alarms have been derived and are made available to aid further study.

Data-driven Inference and Investigation of Thermosphere Dynamics and Variations

NASA Astrophysics Data System (ADS)

Mehta, P. M.; Linares, R.

2017-12-01

This paper presents a methodology for data-driven inference and investigation of thermosphere dynamics and variations. The approach uses data-driven modal analysis to extract the most energetic modes of variations for neutral thermospheric species using proper orthogonal decomposition, where the time-independent modes or basis represent the dynamics and the time-depedent coefficients or amplitudes represent the model parameters. The data-driven modal analysis approach combined with sparse, discrete observations is used to infer amplitues for the dynamic modes and to calibrate the energy content of the system. In this work, two different data-types, namely the number density measurements from TIMED/GUVI and the mass density measurements from CHAMP/GRACE are simultaneously ingested for an accurate and self-consistent specification of the thermosphere. The assimilation process is achieved with a non-linear least squares solver and allows estimation/tuning of the model parameters or amplitudes rather than the driver. In this work, we use the Naval Research Lab's MSIS model to derive the most energetic modes for six different species, He, O, N2, O2, H, and N. We examine the dominant drivers of variations for helium in MSIS and observe that seasonal latitudinal variation accounts for about 80% of the dynamic energy with a strong preference of helium for the winter hemisphere. We also observe enhanced helium presence near the poles at GRACE altitudes during periods of low solar activity (Feb 2007) as previously deduced. We will also examine the storm-time response of helium derived from observations. The results are expected to be useful in tuning/calibration of the physics-based models.

Are cognitive functions in post-menopausal women related with the contents of macro- and micro-components in the diet?

PubMed

Bojar, Iwona; Wierzbińska-Stępniak, Anna; Witczak, Mariusz; Raczkiewicz, Dorota; Owoc, Alfred

2015-01-01

The objective of the study was an evaluation of the relationship between the level of cognitive functions and contents of micro- and macro-components in the diet of postmenopausal women. A group of 402 women was recruited to the study. The inclusion criteria were: minimum two years after the last menstruation, FSH concentration 30 U/ml and no dementia signs on the Montreal Cognitive Assessment (MoCA). A computerized battery of the Central Nervous System Vital Signs (CNS VS) test was used to diagnose cognitive functions. The dietary questionnaire was evaluated based on observation of a seven-day diet. The data obtained were introduced into the database and analyzed using computer software DIETICIAN. Statistical analysis was performed using statistical software STATISTICA. The results of the study concerning diet unequivocally indicate a very poor quality of diet in the group of postmenopausal women examined. The daily diet had a too high energetic value. The women consumed an excessive amount of total fat, including definitely too much monounsaturated fatty acids, and insufficient polyunsaturated fatty acids. The dietary intake of sodium and phosphorus was too high, whereas deficiencies were observed in the consumption of iron, copper, potassium, calcium, magnesium and zinc. No significant correlations were found in the analysis of cognitive functions according to the energetic value of daily diet and contents of macro- and micro-components. The results concerning verbal memory significantly depended on the daily intake of polyunsaturated fatty acids. Women who consumed polyunsaturated fatty acids below the daily normal or normal level obtained significantly higher results in verbal memory.

On the Origin of the Catalytic power of Caboxypetidase A and Other Metalloenzymes

PubMed Central

Kilshtain, Alexandra Vardi; Warshel, Arieh

2009-01-01

Zinc metalloenzymes play a major role in key biological processes and Carboxypeptidase-A (CPA) is a major prototype of such enzymes. The present work quantifies the energetics of the catalytic reaction of CPA and its mutants using the EVB approach. The simulations allow us to quantify the origin of the catalytic power of this enzyme and to examine different mechanistic alternatives. The first step of the analysis used experimental information to determine the activation energy of each assumed mechanism of the reference reaction without the enzyme. The next step of the analysis involved EVB simulations of the reference reaction and then a calibration of the simulations by forcing them to reproduce the energetics of the reference reaction, in each assumed mechanism. The calibrated EVB was then used in systematic simulations of the catalytic reaction in the protein environment, without changing any parameter. The simulations reproduced the observed rate enhancement in two feasible general acid-general base mechanisms (GAGB-1 and GAGB-2), although the calculations with the GAGB-2 mechanism underestimated the catalytic effect in some treatments. We also reproduced the catalytic effect in the R127A mutant. The mutation calculations indicate that the GAGB-2 mechanism is significantly less likely than the GAGB-1 mechanism. It is also found, that the enzyme loses all its catalytic effect without the metal. This and earlier studies show that the catalytic effect of the metal is not some constant electrostatic effect, that can be assessed from gas phase studies, but a reflection of the dielectric effect of the specific environment. PMID:19480013

Response to Comments on "Evidence for mesothermy in dinosaurs".

PubMed

Grady, John M; Enquist, Brian J; Dettweiler-Robinson, Eva; Wright, Natalie A; Smith, Felisa A

2015-05-29

D'Emic and Myhrvold raise a number of statistical and methodological issues with our recent analysis of dinosaur growth and energetics. However, their critiques and suggested improvements lack biological and statistical justification. Copyright © 2015, American Association for the Advancement of Science.

Equations of State and High-Pressure Phases of Explosives

NASA Astrophysics Data System (ADS)

Peiris, Suhithi M.; Gump, Jared C.

Energetic materials, being the collective name for explosives, propellants, pyrotechnics, and other flash-bang materials, span a wide range of composite chemical formulations. Most militarily used energetics are solids composed of particles of the pure energetic material held together by a binder. Commonly used binders include various oils, waxes, and polymers or plasticizers, and the composite is melt cast, cured, or pressed to achieve the necessary mechanical properties (gels, putties, sheets, solid blocks, etc.) of the final energetic material. Mining, demolition, and other industries use liquid energetics that are similarly composed of an actual energetic material or oxidizer together with a fuel, that is to be mixed and poured for detonation. Pure energetic materials that are commonly used are nitroglycerine, ammonium nitrate, ammonium or sodium perchlorate, trinitrotoluene (TNT), HMX, RDX, and TATB. All of them are molecular materials or molecular ions that when initiated or insulted undergoes rapid decomposition with excessive liberation of heat resulting in the formation of stable final products. When the final products are gases, and they are rapidly produced, the sudden pressure increase creates a shock wave. When decomposition is so rapid that the reaction moves through the explosive faster than the speed of sound in the unreacted explosive, the material is said to detonate. Typically, energetic materials that undergo detonation are known as high explosives (HEs) and energetic materials that burn rapidly or deflagrate are known as low explosives and/or propellants.

On the origins of energetic ions in the Earth's dayside magnetosheath

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

Fuselier, S.A.; Klumpar, D.M.; Shelley, E.G.

1991-01-01

Energetic ion events in the Earth's dayside subsolar magnetosheath (0900 - 1300 Local Time) are surveyed using data from the Active Magnetospheric Particle Tracer Explorers/Charge Composition Explorer (AMPTE/CCE) Hot Plasma Composition Experiment. Ion species carrying the signature of their origin (O{sup +} and energetic He{sup 2+}) are used to distinguish between magnetospheric and solar wind orgins for the energetic ion events. The results of this survey indicate that the majority of energetic (10-17 keV/e) H{sup +} and He{sup 2+} ions observed in the dayside magnetosheath are accelerated from the solar wind population. The energetic He{sup 2+} to H{sup +} densitymore » ratio in the magnetosheath is consistent with that predicted from first-order Fermi acceleration of solar wind ions in the turbulent regions upstream and downstream from the Earth's quasi-parallel bow shock. Although the majority of the energetic ions appear to be of solar wind origin, magnetospheric O{sup +} is also occasionally present in the magnetosheath. The simultaneous occurence of both energetic He{sup 2+} and magnetospheric O{sup +} indicates that, on occasion, both Fermi acceleration of solar wind ions and leakage of magnetospheric ions occurs in the dayside magnetosheath.« less

Space suit bioenergetics: framework and analysis of unsuited and suited activity.

PubMed

Carr, Christopher E; Newman, Dava J

2007-11-01

Metabolic costs limit the duration and intensity of extravehicular activity (EVA), an essential component of future human missions to the Moon and Mars. Energetics Framework: We present a framework for comparison of energetics data across and between studies. This framework, applied to locomotion, differentiates between muscle efficiency and energy recovery, two concepts often confused in the literature. The human run-walk transition in Earth gravity occurs at the point for which energy recovery is approximately the same for walking and running, suggesting a possible role for recovery in gait transitions. Muscular Energetics: Muscle physiology limits the overall efficiency by which chemical energy is converted through metabolism to useful work. Unsuited Locomotion: Walking and running use different methods of energy storage and release. These differences contribute to the relative changes in the metabolic cost of walking and running as gravity is varied, with the metabolic cost of locomoting at a given velocity changing in proportion to gravity for running and less than in proportion for walking. Space Suits: Major factors affecting the energetic cost of suited movement include suit pressurization, gravity, velocity, surface slope, and space suit configuration. Apollo lunar surface EVA traverse metabolic rates, while unexpectedly low, were higher than other activity categories. The Lunar Roving Vehicle facilitated even lower metabolic rates, thus longer duration EVAs. Muscles and tendons act like springs during running; similarly, longitudinal pressure forces in gas pressure space suits allow spring-like storage and release of energy when suits are self-supporting.

Energetic tradeoffs control the size distribution of aquatic mammals

NASA Astrophysics Data System (ADS)

Gearty, William; McClain, Craig R.; Payne, Jonathan L.

2018-04-01

Four extant lineages of mammals have invaded and diversified in the water: Sirenia, Cetacea, Pinnipedia, and Lutrinae. Most of these aquatic clades are larger bodied, on average, than their closest land-dwelling relatives, but the extent to which potential ecological, biomechanical, and physiological controls contributed to this pattern remains untested quantitatively. Here, we use previously published data on the body masses of 3,859 living and 2,999 fossil mammal species to examine the evolutionary trajectories of body size in aquatic mammals through both comparative phylogenetic analysis and examination of the fossil record. Both methods indicate that the evolution of an aquatic lifestyle is driving three of the four extant aquatic mammal clades toward a size attractor at ˜500 kg. The existence of this body size attractor and the relatively rapid selection toward, and limited deviation from, this attractor rule out most hypothesized drivers of size increase. These three independent body size increases and a shared aquatic optimum size are consistent with control by differences in the scaling of energetic intake and cost functions with body size between the terrestrial and aquatic realms. Under this energetic model, thermoregulatory costs constrain minimum size, whereas limitations on feeding efficiency constrain maximum size. The optimum size occurs at an intermediate value where thermoregulatory costs are low but feeding efficiency remains high. Rather than being released from size pressures, water-dwelling mammals are driven and confined to larger body sizes by the strict energetic demands of the aquatic medium.

Probing SEP Acceleration Processes With Near-relativistic Electrons

NASA Astrophysics Data System (ADS)

Haggerty, Dennis K.; Roelof, Edmond C.

2009-11-01

Processes in the solar corona are prodigious accelerators of near-relativistic electrons. Only a small fraction of these electrons escape the low corona, yet they are by far the most abundant species observed in Solar Energetic Particle events. These beam-like energetic electron events are sometimes time-associated with coronal mass ejections from the western solar hemisphere. However, a significant number of events are observed without any apparent association with a transient event. The relationship between solar energetic particle events, coronal mass ejections, and near-relativistic electron events are better ordered when we classify the intensity time profiles during the duration of the beam-like anisotropies into three broad categories: 1) Spikes (rapid and equal rise and decay) 2) Pulses (rapid rise, slower decay) and 3) Ramps (rapid rise followed by a plateau). We report on the results of a study that is based on our catalog (covering nearly the complete Solar Cycle 23) of 216 near-relativistic electron events and their association with: solar electromagnetic emissions, shocks driven by coronal mass ejections, models of the coronal magnetic fields and energetic protons. We conclude that electron events with time-intensity profiles of Spikes and Pulses are associated with explosive events in the low corona while events with time-intensity profiles of Ramps are associated with the injection/acceleration process of the CME driven shock.

Dominance of high-energy (>150 keV) heavy ion intensities in Earth's middle to outer magnetosphere

NASA Astrophysics Data System (ADS)

Cohen, Ian J.; Mitchell, Donald G.; Kistler, Lynn M.; Mauk, Barry H.; Anderson, Brian J.; Westlake, Joseph H.; Ohtani, Shinichi; Hamilton, Douglas C.; Turner, Drew L.; Blake, J. Bernard; Fennell, Joseph F.; Jaynes, Allison N.; Leonard, Trevor W.; Gerrard, Andrew J.; Lanzerotti, Louis J.; Allen, Robert C.; Burch, James L.

2017-09-01

Previous observations have driven the prevailing assumption in the field that energetic ions measured by an instrument using a bare solid state detector (SSD) are predominantly protons. However, new near-equatorial energetic particle observations obtained between 7 and 12 RE during Phase 1 of the Magnetospheric Multiscale mission challenge the validity of this assumption. In particular, measurements by the Energetic Ion Spectrometer (EIS) instruments have revealed that the intensities of heavy ion species (specifically oxygen and helium) dominate those of protons at energies ≳150-220 keV in the middle to outer (>7 RE) magnetosphere. Given that relative composition measurements can drift as sensors degrade in gain, quality cross-calibration agreement between EIS observations and those from the SSD-based Fly's Eye Energetic Particle Spectrometer (FEEPS) sensors provides critical support to the veracity of the measurement. Similar observations from the Radiation Belt Storm Probes Ion Composition Experiment (RBSPICE) instruments aboard the Van Allen Probes spacecraft extend the ion composition measurements into the middle magnetosphere and reveal a strongly proton-dominated environment at L≲6 but decreasing proton intensities at L≳6. It is concluded that the intensity dominance of the heavy ions at higher energies (>150 keV) arises from the existence of significant populations of multiply-charged heavy ions, presumably of solar wind origin.

Energetics and Dynamics of Dissociation of Deprotonated Peptides: Fragmentation of Angiotensin Analogs

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

Laskin, Julia; Yang, Zhibo

2011-12-01

We present a first study of the energetics and dynamics of dissociation of deprotonated peptides using time- and collision-energy resolved surface-induced dissociation (SID) experiments. SID of four model peptides: RVYIHPF, HVYIHPF, DRVYIHPF, and DHVYIHPF was studied using a specially designed Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) configured for studying ion-surface collisions. Energy and entropy effects for the overall decomposition of the precursor ion were deduced by modeling the time- and collision energy-resolved survival curves using an RRKM based approach developed in our laboratory. The results were compared to the energetics and dynamics of dissociation of the correspondingmore » protonated species. We demonstrate that acidic peptides are less stable in the negative mode because of the low threshold associated with the kinetically hindered loss of H2O from [M-H]- ions. Comparison between the two basic peptides indicates that the lower stability of the [M-H]- ion of RVYIHPF as compared to HVYIHPF towards fragmentation is attributed to the differences in fragmentation mechanisms. Specifically, threshold energy associated with losses of NH3 and NHCNH from RVYIHPF is lower than the barrier for backbone fragmentation that dominates gas-phase decomposition of HVYIHPF. The results provide a first quantitative comparison between the energetics and dynamics of dissociation of [M+H]+ and [M-H]- ions of acidic and basic peptides.« less

METHOD OF PRODUCING ENERGETIC PLASMA FOR NEUTRON PRODUCTION

DOEpatents

Bell, P.R.; Simon, A.; Mackin, R.J. Jr.

1961-01-24

A method is given for producing an energetic plasma for neutron production. An energetic plasma is produced in a small magnetically confined subvolume of the device by providing a selected current of energetic molecular ions at least greater than that required for producing a current of atomic ions sufficient to achieve "burnout" of neutral particles in the subvolume. The atomic ions are provided by dissociation of the molecular ions by an energetic arc discharge within the subvolume. After burnout, the arc discharge is terminated, the magnetic fields increased, and cold fuel feed is substituted for the molecular ions. After the subvolume is filled with an energetic plasma, the size of the magnetically confined subvolume is gradually increased until the entire device is filled with an energetic neutron producing plasma. The reactions which take place in the device to produce neutrons will generate a certain amount of heat energy which may be converted by the use of a conventional heat cycle to produce electrical energy.

On the origins of energetic ions in the earth's dayside magnetosheath

NASA Technical Reports Server (NTRS)

Fuselier, S. A.; Klumpar, D. M.; Shelley, E. G.

1991-01-01

Energetic ion events in the earth's dayside subsolar magnetosheath (0900 - 1300 Local Time) are surveyed using data from the AMPTE/CCE Hot Plasma Composition Experiment. Ion species carrying the signature of their origin O(+) and energetic He(2+) are used to distinguish between magnetospheric and solar wind origins for the energetic ion events. The results of this survey indicate that the majority of energetic (10-17 keV/e) H(+) and He(2+) ions observed in the dayside magnetosheath are accelerated from the solar wind population. The energetic He(2+) to H(+) density ratio in the magnetosheath is consistent with that predicted from first-order Fermi acceleration of solar wind ions in the turbulent regions upstream and downstream from the earth's quasi-parallel bow shock. The simultaneous occurrence of both energetic He(2+) and magnetospheric O(+) indicates that, on occasion, both Fermi acceleration of solar wind ions and leakage of magnetospheric ions occurs in the dayside magnetosheath.

Method and Apparatus for Creating a Topography at a Surface

DOEpatents

Adams, David P.; Sinclair, Michael B.; Mayer, Thomas M.; Vasile, Michael J.; Sweatt, William C.

2008-11-11

Methods and apparatus whereby an optical interferometer is utilized to monitor and provide feedback control to an integrated energetic particle column, to create desired topographies, including the depth, shape and/or roughness of features, at a surface of a specimen. Energetic particle columns can direct energetic species including, ions, photons and/or neutral particles to a surface to create features having in-plane dimensions on the order of 1 micron, and a height or depth on the order of 1 nanometer. Energetic processes can include subtractive processes such as sputtering, ablation, focused ion beam milling and, additive processes, such as energetic beam induced chemical vapor deposition. The integration of interferometric methods with processing by energetic species offers the ability to create desired topographies at surfaces, including planar and curved shapes.

Streaming reversal of energetic particles in the magnetotail during a substorm

NASA Technical Reports Server (NTRS)

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.

Solar X-Ray and Gamma-Ray Imaging Spectroscopy

NASA Astrophysics Data System (ADS)

Dennis, B. R.; Christe, S. D.; Shih, A. Y.; Holman, G. D.; Emslie, A. G.; Caspi, A.

2018-02-01

X-ray and gamma-ray Sun observations from a lunar-based observatory would provide unique information on solar atmosphere thermal and nonthermal processes. EUV and energetic neutral atom imaging spectroscopy would augment the scientific value.