Thermodynamic Studies for Drug Design and Screening

PubMed Central

Garbett, Nichola C.; Chaires, Jonathan B.

2012-01-01

Introduction A key part of drug design and development is the optimization of molecular interactions between an engineered drug candidate and its binding target. Thermodynamic characterization provides information about the balance of energetic forces driving binding interactions and is essential for understanding and optimizing molecular interactions. Areas covered This review discusses the information that can be obtained from thermodynamic measurements and how this can be applied to the drug development process. Current approaches for the measurement and optimization of thermodynamic parameters are presented, specifically higher throughput and calorimetric methods. Relevant literature for this review was identified in part by bibliographic searches for the period 2004 – 2011 using the Science Citation Index and PUBMED and the keywords listed below. Expert opinion The most effective drug design and development platform comes from an integrated process utilizing all available information from structural, thermodynamic and biological studies. Continuing evolution in our understanding of the energetic basis of molecular interactions and advances in thermodynamic methods for widespread application are essential to realize the goal of thermodynamically-driven drug design. Comprehensive thermodynamic evaluation is vital early in the drug development process to speed drug development towards an optimal energetic interaction profile while retaining good pharmacological properties. Practical thermodynamic approaches, such as enthalpic optimization, thermodynamic optimization plots and the enthalpic efficiency index, have now matured to provide proven utility in design process. Improved throughput in calorimetric methods remains essential for even greater integration of thermodynamics into drug design. PMID:22458502

Context-dependent flight speed: evidence for energetically optimal flight speed in the bat Pipistrellus kuhlii?

PubMed

Grodzinski, Uri; Spiegel, Orr; Korine, Carmi; Holderied, Marc W

2009-05-01

1. Understanding the causes and consequences of animal flight speed has long been a challenge in biology. Aerodynamic theory is used to predict the most economical flight speeds, minimizing energy expenditure either per distance (maximal range speed, Vmr) or per time (minimal power speed, Vmp). When foraging in flight, flight speed also affects prey encounter and energy intake rates. According to optimal flight speed theory, such effects may shift the energetically optimal foraging speed to above Vmp. 2. Therefore, we predicted that if energetic considerations indeed have a substantial effect on flight speed of aerial-hawking bats, they will use high speed (close to Vmr) to commute from their daily roost to the foraging sites, while a slower speed (but still above Vmp) will be preferred during foraging. To test these predictions, echolocation calls of commuting and foraging Pipistrellus kuhlii were recorded and their flight tracks were reconstructed using an acoustic flight path tracking system. 3. Confirming our qualitative prediction, commuting flight was found to be significantly faster than foraging flight (9.3 vs. 6.7 m s(-1)), even when controlling for its lower tortuosity. 4. In order to examine our quantitative prediction, we compared observed flight speeds with Vmp and Vmr values generated for the study population using two alternative aerodynamic models, based on mass and wing morphology variables measured from bats we captured while commuting. The Vmp and Vmr values generated by one of the models were much lower than our measured flight speed. According to the other model used, however, measured foraging flight was faster than Vmp and commuting flight slightly slower than Vmr, which is in agreement with the predictions of optimal flight speed theory. 5. Thus, the second aerodynamic model we used seems to be a reasonable predictor of the different flight speeds used by the bats while foraging and while commuting. This supports the hypothesis that bats fly at a context-dependent, energetically optimal flight speed.

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.

One-point fitting of the flux density produced by a heliostat

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

Collado, Francisco J.

Accurate and simple models for the flux density reflected by an isolated heliostat should be one of the basic tools for the design and optimization of solar power tower systems. In this work, the ability and the accuracy of the Universidad de Zaragoza (UNIZAR) and the DLR (HFCAL) flux density models to fit actual energetic spots are checked against heliostat energetic images measured at Plataforma Solar de Almeria (PSA). Both the fully analytic models are able to acceptably fit the spot with only one-point fitting, i.e., the measured maximum flux. As a practical validation of this one-point fitting, the interceptmore » percentage of the measured images, i.e., the percentage of the energetic spot sent by the heliostat that gets the receiver surface, is compared with the intercept calculated through the UNIZAR and HFCAL models. As main conclusions, the UNIZAR and the HFCAL models could be quite appropriate tools for the design and optimization, provided the energetic images from the heliostats to be used in the collector field were previously analyzed. Also note that the HFCAL model is much simpler and slightly more accurate than the UNIZAR model. (author)« less

Energetic Optimisation of Foraging Honeybees: Flexible Change of Strategies in Response to Environmental Challenges

PubMed Central

Stabentheiner, Anton; Kovac, Helmut

2014-01-01

Heterothermic insects like honeybees, foraging in a variable environment, face the challenge of keeping their body temperature high to enable immediate flight and to promote fast exploitation of resources. Because of their small size they have to cope with an enormous heat loss and, therefore, high costs of thermoregulation. This calls for energetic optimisation which may be achieved by different strategies. An ‘economizing’ strategy would be to reduce energetic investment whenever possible, for example by using external heat from the sun for thermoregulation. An ‘investment-guided’ strategy, by contrast, would be to invest additional heat production or external heat gain to optimize physiological parameters like body temperature which promise increased energetic returns. Here we show how honeybees balance these strategies in response to changes of their local microclimate. In a novel approach of simultaneous measurement of respiration and body temperature foragers displayed a flexible strategy of thermoregulatory and energetic management. While foraging in shade on an artificial flower they did not save energy with increasing ambient temperature as expected but acted according to an ‘investment-guided’ strategy, keeping the energy turnover at a high level (∼56–69 mW). This increased thorax temperature and speeded up foraging as ambient temperature increased. Solar heat was invested to increase thorax temperature at low ambient temperature (‘investment-guided’ strategy) but to save energy at high temperature (‘economizing’ strategy), leading to energy savings per stay of ∼18–76% in sunshine. This flexible economic strategy minimized costs of foraging, and optimized energetic efficiency in response to broad variation of environmental conditions. PMID:25162211

Depth Optimization Study

DOE Data Explorer

Kawase, Mitsuhiro

2009-11-22

The zipped file contains a directory of data and routines used in the NNMREC turbine depth optimization study (Kawase et al., 2011), and calculation results thereof. For further info, please contact Mitsuhiro Kawase at kawase@uw.edu. Reference: Mitsuhiro Kawase, Patricia Beba, and Brian Fabien (2011), Finding an Optimal Placement Depth for a Tidal In-Stream Conversion Device in an Energetic, Baroclinic Tidal Channel, NNMREC Technical Report.

Optimal Design of a Two-Layered Elastic Strip Subjected to Transient Loading

DTIC Science & Technology

2005-05-01

M.J., 1999. GLO––global local optimizer users manual. Report UCRL -MA-133858, Energetic Materials Center, Lawrence Livermore National Laboratory...3 DARPA L CHRISTODOULOU W COBLENZ S WAX 3701 N FAIRFAX DR ARLINGTON VA 22203-1714 1 DIRECTOR US ARMY RESEARCH LAB AMSRL CS

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

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.

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.

Closing loop base pairs in RNA loop-loop complexes: structural behavior, interaction energy and solvation analysis through molecular dynamics simulations.

PubMed

Golebiowski, Jérôme; Antonczak, Serge; Fernandez-Carmona, Juan; Condom, Roger; Cabrol-Bass, Daniel

2004-12-01

Nanosecond molecular dynamics using the Ewald summation method have been performed to elucidate the structural and energetic role of the closing base pair in loop-loop RNA duplexes neutralized by Mg2+ counterions in aqueous phases. Mismatches GA, CU and Watson-Crick GC base pairs have been considered for closing the loop of an RNA in complementary interaction with HIV-1 TAR. The simulations reveal that the mismatch GA base, mediated by a water molecule, leads to a complex that presents the best compromise between flexibility and energetic contributions. The mismatch CU base pair, in spite of the presence of an inserted water molecule, is too short to achieve a tight interaction at the closing-loop junction and seems to force TAR to reorganize upon binding. An energetic analysis has allowed us to quantify the strength of the interactions of the closing and the loop-loop pairs throughout the simulations. Although the water-mediated GA closing base pair presents an interaction energy similar to that found on fully geometry-optimized structure, the water-mediated CU closing base pair energy interaction reaches less than half the optimal value.

Motor planning under temporal uncertainty is suboptimal when the gain function is asymmetric

PubMed Central

Ota, Keiji; Shinya, Masahiro; Kudo, Kazutoshi

2015-01-01

For optimal action planning, the gain/loss associated with actions and the variability in motor output should both be considered. A number of studies make conflicting claims about the optimality of human action planning but cannot be reconciled due to their use of different movements and gain/loss functions. The disagreement is possibly because of differences in the experimental design and differences in the energetic cost of participant motor effort. We used a coincident timing task, which requires decision making with constant energetic cost, to test the optimality of participant's timing strategies under four configurations of the gain function. We compared participant strategies to an optimal timing strategy calculated from a Bayesian model that maximizes the expected gain. We found suboptimal timing strategies under two configurations of the gain function characterized by asymmetry, in which higher gain is associated with higher risk of zero gain. Participants showed a risk-seeking strategy by responding closer than optimal to the time of onset/offset of zero gain. Meanwhile, there was good agreement of the model with actual performance under two configurations of the gain function characterized by symmetry. Our findings show that human ability to make decisions that must reflect uncertainty in one's own motor output has limits that depend on the configuration of the gain function. PMID:26236227

Wall-shaped hohlraum influence on symmetry and energetics in gas-filled hohlraums

NASA Astrophysics Data System (ADS)

Tassin, Veronique; Philippe, Franck; Laffite, Stephane; Videau, Laurent; Monteil, Marie-Christine; Villette, Bruno; Stemmler, Philippe; Bednarczyk, Sophie; Peche, Emilie; Reneaume, Benoit; Thessieux, Christian

2008-11-01

On the way to the LMJ completion, achieving ignition with 40 quads in a 2-cone configuration will be attempted as a first step. Theoretical investigation of a rugby-shaped hohlraum shows energetics optimization and a better symmetry control compared to a cylindrical hohlraum [1]. We recently conducted experiments on the Omega laser facility with 3 different wall-shaped methane-filled hohlraum configurations. We present here the experimental results. Energetics benefits are shown for reduced wall area hohlraums. The wall-shaped hohlraum influence on time-dependent radiation symmetry is also discussed. For the 3 gas-filled hohlraums configurations, we compare the foamball early-time radiographs, the D2Ar-filled capsule time-integrated images and the core self-emission images. [1] M. Vandenboomgaerde, Phys. Rev. Lett., 99, 065004 (2007).

Energetic electrons, hard x-ray emission and MHD activity studies in the IR-T1 tokamak.

PubMed

Agah, K Mikaili; Ghoranneviss, M; Elahi, A Salar

2015-01-01

Determinations of plasma parameters as well as the Magnetohydrodynamics (MHD) activity, energetic electrons energy and energy confinement time are essential for future fusion reactors experiments and optimized operation. Also some of the plasma information can be deduced from these parameters, such as plasma equilibrium, stability, and MHD instabilities. In this contribution we investigated the relation between energetic electrons, hard x-ray emission and MHD activity in the IR-T1 Tokamak. For this purpose we used the magnetic diagnostics and a hard x-ray spectroscopy in IR-T1 tokamak. A hard x-ray emission is produced by collision of the runaway electrons with the plasma particles or limiters. The mean energy was calculated from the slope of the energy spectrum of hard x-ray photons.

Quantum chemical study of the mechanism of action of vitamin K epoxide reductase (VKOR)

NASA Astrophysics Data System (ADS)

Deerfield, David, II; Davis, Charles H.; Wymore, Troy; Stafford, Darrel W.; Pedersen, Lee G.

Possible model, but simplistic, mechanisms for the action of vitamin K epoxide reductase (VKOR) are investigated with quantum mechanical methods (B3LYP/6-311G**). The geometries of proposed model intermediates in the mechanisms are energy optimized. Finally, the energetics of the proposed (pseudo-enzymatic) pathways are compared. We find that the several pathways are all energetically feasible. These results will be useful for designing quantum mechanical/molecular mechanical method (QM/MM) studies of the enzymatic pathway once three-dimensional structural data are determined and available for VKOR.

Ultrasensitive bioluminescent determinations of adenosine triphosphate (ATP) for investigating the energetics of host-grown microbes

NASA Technical Reports Server (NTRS)

Hanks, J. H.; Dhople, A. M.

1975-01-01

Stability and optimal concentrations of reagents were studied in bioluminescence assay of ATP levels. Luciferase enzyme was prepared and purified using Sephadex G-100. Interdependencies between enzyme and luciferin concentrations in presence of optimal Mg are illustrated. Optimal ionic strength was confirmed to be 0.05 M for the four buffers tested. Adapted features of the R- and H-systems are summarized, as well as the percentages of ATP pools released from representative microbes by heat and chloroform.

Exercise, Energy Intake, Glucose Homeostasis, and the Brain

PubMed Central

van Praag, Henriette; Fleshner, Monika; Schwartz, Michael W.

2014-01-01

Here we summarize topics covered in an SFN symposium that considered how and why exercise and energy intake affect neuroplasticity and, conversely, how the brain regulates peripheral energy metabolism. This article is not a comprehensive review of the subject, but rather a view of how the authors' findings fit into a broader context. Emerging findings elucidate cellular and molecular mechanisms by which exercise and energy intake modify the plasticity of neural circuits in ways that affect brain health. By enhancing neurogenesis, synaptic plasticity and neuronal stress robustness, exercise and intermittent energy restriction/fasting may optimize brain function and forestall metabolic and neurodegenerative diseases. Moreover, brain-centered glucoregulatory and immunomodulating systems that mediate peripheral health benefits of intermittent energetic challenges have recently been described. A better understanding of adaptive neural response pathways activated by energetic challenges will enable the development and optimization of interventions to reduce the burden of disease in our communities. PMID:25392482

Advanced Laser-Compton Gamma-Ray Sources for Nuclear Materials Detection, Assay and Imaging

NASA Astrophysics Data System (ADS)

Barty, C. P. J.

2015-10-01

Highly-collimated, polarized, mono-energetic beams of tunable gamma-rays may be created via the optimized Compton scattering of pulsed lasers off of ultra-bright, relativistic electron beams. Above 2 MeV, the peak brilliance of such sources can exceed that of the world's largest synchrotrons by more than 15 orders of magnitude and can enable for the first time the efficient pursuit of nuclear science and applications with photon beams, i.e. Nuclear Photonics. Potential applications are numerous and include isotope-specific nuclear materials management, element-specific medical radiography and radiology, non-destructive, isotope-specific, material assay and imaging, precision spectroscopy of nuclear resonances and photon-induced fission. This review covers activities at the Lawrence Livermore National Laboratory related to the design and optimization of mono-energetic, laser-Compton gamma-ray systems and introduces isotope-specific nuclear materials detection and assay applications enabled by them.

Energetics of Sn 2+ isomorphic substitution into hydroxylapatite: First-principles predictions

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

Weck, Philippe F.; Kim, Eunja

2016-11-04

In this study, the energetics of Sn 2+ substitution into the Ca 2+ sublattice of hydroxylapatite (HA), Ca 10(PO 4) 6(OH) 2, has been investigated within the framework of density functional theory. Calculations reveal that Sn 2+ incorporation via coupled substitutions at Ca(II) sites is energetically favourable up to a composition of Sn 6Ca 4(PO 4) 6(OH) 2, and further substitutions at Ca(I) sites proceed once full occupancy of Ca(II) sites by Sn 2+ is achieved. Compositions of Sn xCa 10–x(PO 4) 6(OH) 2 (x = 4–9) are predominant, with an optimal stoichiometry of Sn 8Ca 2(PO 4) 6(OH) 2,more » and Sn-substituted HA follows approximately Vegard's law across the entire composition range.« less

Optimization of DIII-D discharges to avoid AE destabilization

NASA Astrophysics Data System (ADS)

Varela, Jacobo; Spong, Donald; Garcia, Luis; Huang, Juan; Murakami, Masanori

2017-10-01

The aim of the study is to analyze the stability of Alfven Eigenmodes (AE) perturbed by energetic particles (EP) during DIII-D operation. We identify the optimal NBI operational regimes that avoid or minimize the negative effects of AE on the device performance. 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, including the effect of the acoustic modes. We add the Landau damping and resonant destabilization effects using a closure relation. We perform parametric studies of the MHD and AE stability, taking into account the experimental profiles of the thermal plasma and EP, also using a range of values of the energetic particles β, density and velocity as well the effect of the toroidal couplings. We reproduce the AE activity observed in high poloidal β discharge at the pedestal and reverse shear discharges. This material based on work is supported both by the U.S. Department of Energy, Office of Science, under Contract DE-AC05-00OR22725 with UT-Battelle, LLC. Research sponsored in part by the Ministerio de Economia y Competitividad of Spain under the project.

Hydrodynamics automatic optimization of runner blades for reaction hydraulic turbines

NASA Astrophysics Data System (ADS)

Balint, D.; Câmpian, V.; Nedelcu, D.; Megheles, O.

2012-11-01

The aim of this paper is to optimize the hydrodynamics of the runner blades of hydraulic turbines. The runner presented is an axial Kaplan one, but the methodology is common also to Francis runners. The whole methodology is implemented in the in-house software QTurbo3D. The effect of the runner blades geometry modification upon its hydrodynamics is shown both from energetic and cavitation points of view.

Mesoscale Modeling of Chromatin Folding

NASA Astrophysics Data System (ADS)

Schlick, Tamar

2009-03-01

Eukaryotic chromatin is the fundamental protein/nucleic acid unit that stores the genetic material. Understanding how chromatin fibers fold and unfold in physiological conditions is important for interpreting fundamental biological processes like DNA replication and transcription regulation. Using a mesoscopic model of oligonucleosome chains and tailored sampling protocols, we elucidate the energetics of oligonucleosome folding/unfolding and the role of each histone tail, linker histones, and divalent ions in regulating chromatin structure. The resulting compact topologies reconcile features of the zigzag model with straight linker DNAs with the solenoid model with bent linker DNAs for optimal fiber organization and reveal dynamic and energetic aspects involved.

Viscous Corrections of the Time Incremental Minimization Scheme and Visco-Energetic Solutions to Rate-Independent Evolution Problems

NASA Astrophysics Data System (ADS)

Minotti, Luca; Savaré, Giuseppe

2018-02-01

We propose the new notion of Visco-Energetic solutions to rate-independent systems {(X, E,} d) driven by a time dependent energy E and a dissipation quasi-distance d in a general metric-topological space X. As for the classic Energetic approach, solutions can be obtained by solving a modified time Incremental Minimization Scheme, where at each step the dissipation quasi-distance d is incremented by a viscous correction {δ} (for example proportional to the square of the distance d), which penalizes far distance jumps by inducing a localized version of the stability condition. We prove a general convergence result and a typical characterization by Stability and Energy Balance in a setting comparable to the standard energetic one, thus capable of covering a wide range of applications. The new refined Energy Balance condition compensates for the localized stability and provides a careful description of the jump behavior: at every jump the solution follows an optimal transition, which resembles in a suitable variational sense the discrete scheme that has been implemented for the whole construction.

Shape optimization of road tunnel cross-section by simulated annealing

NASA Astrophysics Data System (ADS)

Sobótka, Maciej; Pachnicz, Michał

2016-06-01

The paper concerns shape optimization of a tunnel excavation cross-section. The study incorporates optimization procedure of the simulated annealing (SA). The form of a cost function derives from the energetic optimality condition, formulated in the authors' previous papers. The utilized algorithm takes advantage of the optimization procedure already published by the authors. Unlike other approaches presented in literature, the one introduced in this paper takes into consideration a practical requirement of preserving fixed clearance gauge. Itasca Flac software is utilized in numerical examples. The optimal excavation shapes are determined for five different in situ stress ratios. This factor significantly affects the optimal topology of excavation. The resulting shapes are elongated in the direction of a principal stress greater value. Moreover, the obtained optimal shapes have smooth contours circumscribing the gauge.

Clinical Value of Dual-energy CT in Detection of Pancreatic Adenocarcinoma: Investigation of the Best Pancreatic Tumor Contrast to Noise Ratio.

PubMed

He, Yong-Lan; Zhang, Da-Ming; Xue, Hua-Dan; Jin, Zheng-Yu

2013-01-01

Objective To quantitatively compare and determine the best pancreatic tumor contrast to noise ratio (CNR) in different dual-energy derived datasets. Methods In this retrospective, single center study, 16 patients (9 male, 7 female, average age 59.4±13.2 years) with pathologically diagnosed pancreatic cancer were enrolled. All patients received an abdominal scan using a dual source CT scanner 7 to 31 days before biopsy or surgery. After injection of iodine contrast agent, arterial and pancreatic parenchyma phase were scanned consequently, using a dual-energy scan mode (100 kVp/230 mAs and Sn 140 kVp/178 mAs) in the pancreatic parenchyma phase. A series of derived dual-energy datasets were evaluated including non-liner blending (non-linear blending width 0-500 HU; blending center -500 to 500 HU), mono-energetic (40-190 keV), 100 kVp and 140 kVp. On each datasets, mean CT values of the pancreatic parenchyma and tumor, as well as standard deviation CT values of subcutaneous fat and psoas muscle were measured. Regions of interest of cutaneous fat and major psoas muscle of 100 kVp and 140 kVp images were calculated. Best CNR of subcutaneous fat (CNRF) and CNR of the major psoas muscle (CNRM) of non-liner blending and mono-energetic datasets were calculated with the optimal mono-energetic keV setting and the optimal blending center/width setting for the best CNR. One Way ANOVA test was used for comparison of best CNR between different dual-energy derived datasets. Results The best CNRF (4.48±1.29) was obtained from the non-liner blending datasets at blending center -16.6±103.9 HU and blending width 12.3±10.6 HU. The best CNRF (3.28±0.97) was obtained from the mono-energetic datasets at 73.3±4.3 keV. CNRF in the 100 kVp and 140 kVp were 3.02±0.91 and 1.56±0.56 respectively. Using fat as the noise background, all of these images series showed significant differences (P<0.01) except best CNRF of mono-energetic image sets vs. CNRF of 100 kVp image (P=0.460). Similar results were found using muscle as the noise background (mono-energetic image vs. 100 kVp image: P=0.246; mono-energetic image vs. non-liner blending image: P=0.044; others: P<0.01). Conclusion Compared with mono-energetic datasets and low kVp datasets, non-linear blending image at automatically chosen blending width/window provides better tumor to the pancreas CNR, which might be beneficial for better detection of pancreatic tumors.

Modeling energetic and theoretical costs of thermoregulatory strategy.

PubMed

Alford, John G; Lutterschmidt, William I

2012-01-01

Poikilothermic ectotherms have evolved behaviours that help them maintain or regulate their body temperature (T (b)) around a preferred or 'set point' temperature (T (set)). Thermoregulatory behaviors may range from body positioning to optimize heat gain to shuttling among preferred microhabitats to find appropriate environmental temperatures. We have modelled movement patterns between an active and non-active shuttling behaviour within a habitat (as a biased random walk) to investigate the potential cost of two thermoregulatory strategies. Generally, small-bodied ectotherms actively thermoregulate while large-bodied ectotherms may passively thermoconform to their environment. We were interested in the potential energetic cost for a large-bodied ectotherm if it were forced to actively thermoregulate rather than thermoconform. We therefore modelled movements and the resulting and comparative energetic costs in precisely maintaining a T (set) for a small-bodied versus large-bodied ectotherm to study and evaluate the thermoregulatory strategy.

Influence of Photoperiod on Hormones, Behavior, and Immune Function

PubMed Central

Walton, James C.; Weil, Zachary M.; Nelson, Randy J.

2011-01-01

Photoperiodism is the ability of plants and animals to measure environmental day length to ascertain time of year. Central to the evolution of photoperiodism in animals is the adaptive distribution of energetically challenging activities across the year to optimize reproductive fitness while balancing the energetic tradeoffs necessary for seasonally- appropriate survival strategies. The ability to accurately predict future events requires endogenous mechanisms to permit physiological anticipation of annual conditions. Day length provides a virtually noise free environmental signal to monitor and accurately predict time of the year. In mammals, melatonin provides the hormonal signal transducing day length. Duration of pineal melatonin is inversely related to day length and its secretion drives enduring changes in many physiological systems, including the HPA, HPG, and brain-gut axes, the autonomic nervous system, and the immune system. Thus, melatonin is the fulcrum mediating redistribution of energetic investment among physiological processes to maximize fitness and survival. PMID:21156187

On the nature of motor planning variables during arm pointing movement: Compositeness and speed dependence.

PubMed

Vu, Van Hoan; Isableu, Brice; Berret, Bastien

2016-07-22

The purpose of this study was to investigate the nature of the variables and rules underlying the planning of unrestrained 3D arm reaching. To identify whether the brain uses kinematic, dynamic and energetic values in an isolated manner or combines them in a flexible way, we examined the effects of speed variations upon the chosen arm trajectories during free arm movements. Within the optimal control framework, we uncovered which (possibly composite) optimality criterion underlays at best the empirical data. Fifteen participants were asked to perform free-endpoint reaching movements from a specific arm configuration at slow, normal and fast speeds. Experimental results revealed that prominent features of observed motor behaviors were significantly speed-dependent, such as the chosen reach endpoint and the final arm posture. Nevertheless, participants exhibited different arm trajectories and various degrees of speed dependence of their reaching behavior. These inter-individual differences were addressed using a numerical inverse optimal control methodology. Simulation results revealed that a weighted combination of kinematic, energetic and dynamic cost functions was required to account for all the critical features of the participants' behavior. Furthermore, no evidence for the existence of a speed-dependent tuning of these weights was found, thereby suggesting subject-specific but speed-invariant weightings of kinematic, energetic and dynamic variables during the motor planning process of free arm movements. This suggested that the inter-individual difference of arm trajectories and speed dependence was not only due to anthropometric singularities but also to critical differences in the composition of the subjective cost function. Copyright © 2016 IBRO. Published by Elsevier Ltd. All rights reserved.

Development of the Advanced Energetic Pair Telescope (AdEPT) for Medium-Energy Gamma-Ray Astronomy

NASA Technical Reports Server (NTRS)

Hunter, Stanley D.; Bloser, Peter F.; Dion, Michael P.; McConnell, Mark L.; deNolfo, Georgia A.; Son, Seunghee; Ryan, James M.; Stecker, Floyd W.

2011-01-01

Progress in high-energy gamma-ray science has been dramatic since the launch of INTEGRAL, AGILE and FERMI. These instruments, however, are not optimized for observations in the medium-energy (approx.0.3< E(sub gamma)< approx.200 MeV) regime where many astrophysical objects exhibit unique, transitory behavior, such as spectral breaks, bursts, and flares. We outline some of the major science goals of a medium-energy mission. These science goals are best achieved with a combination of two telescopes, a Compton telescope and a pair telescope, optimized to provide significant improvements in angular resolution and sensitivity. In this paper we describe the design of the Advanced Energetic Pair Telescope (AdEPT) based on the Three-Dimensional Track Imager (3-DTI) detector. This technology achieves excellent, medium-energy sensitivity, angular resolution near the kinematic limit, and gamma-ray polarization sensitivity, by high resolution 3-D electron tracking. We describe the performance of a 30x30x30 cm3 prototype of the AdEPT instrument.

Coordination Between the Sexes Constrains the Optimization of Reproductive Timing in Honey Bee Colonies.

PubMed

Lemanski, Natalie J; Fefferman, Nina H

2017-06-01

Honeybees are an excellent model system for examining how trade-offs shape reproductive timing in organisms with seasonal environments. Honeybee colonies reproduce two ways: producing swarms comprising a queen and thousands of workers or producing males (drones). There is an energetic trade-off between producing workers, which contribute to colony growth, and drones, which contribute only to reproduction. The timing of drone production therefore determines both the drones' likelihood of mating and when colonies reach sufficient size to swarm. Using a linear programming model, we ask when a colony should produce drones and swarms to maximize reproductive success. We find the optimal behavior for each colony is to produce all drones prior to swarming, an impossible solution on a population scale because queens and drones would never co-occur. Reproductive timing is therefore not solely determined by energetic trade-offs but by the game theoretic problem of coordinating the production of reproductives among colonies.

Exercise, energy intake, glucose homeostasis, and the brain.

PubMed

van Praag, Henriette; Fleshner, Monika; Schwartz, Michael W; Mattson, Mark P

2014-11-12

Here we summarize topics covered in an SFN symposium that considered how and why exercise and energy intake affect neuroplasticity and, conversely, how the brain regulates peripheral energy metabolism. This article is not a comprehensive review of the subject, but rather a view of how the authors' findings fit into a broader context. Emerging findings elucidate cellular and molecular mechanisms by which exercise and energy intake modify the plasticity of neural circuits in ways that affect brain health. By enhancing neurogenesis, synaptic plasticity and neuronal stress robustness, exercise and intermittent energy restriction/fasting may optimize brain function and forestall metabolic and neurodegenerative diseases. Moreover, brain-centered glucoregulatory and immunomodulating systems that mediate peripheral health benefits of intermittent energetic challenges have recently been described. A better understanding of adaptive neural response pathways activated by energetic challenges will enable the development and optimization of interventions to reduce the burden of disease in our communities. Copyright © 2014 the authors 0270-6474/14/3415139-11$15.00/0.

Role of sufficient statistics in stochastic thermodynamics and its implication to sensory adaptation

NASA Astrophysics Data System (ADS)

Matsumoto, Takumi; Sagawa, Takahiro

2018-04-01

A sufficient statistic is a significant concept in statistics, which means a probability variable that has sufficient information required for an inference task. We investigate the roles of sufficient statistics and related quantities in stochastic thermodynamics. Specifically, we prove that for general continuous-time bipartite networks, the existence of a sufficient statistic implies that an informational quantity called the sensory capacity takes the maximum. Since the maximal sensory capacity imposes a constraint that the energetic efficiency cannot exceed one-half, our result implies that the existence of a sufficient statistic is inevitably accompanied by energetic dissipation. We also show that, in a particular parameter region of linear Langevin systems there exists the optimal noise intensity at which the sensory capacity, the information-thermodynamic efficiency, and the total entropy production are optimized at the same time. We apply our general result to a model of sensory adaptation of E. coli and find that the sensory capacity is nearly maximal with experimentally realistic parameters.

Soaring energetics and glide performance in a moving atmosphere

PubMed Central

Reynolds, Kate V.; Thomas, Adrian L. R.

2016-01-01

Here, we analyse the energetics, performance and optimization of flight in a moving atmosphere. We begin by deriving a succinct expression describing all of the mechanical energy flows associated with gliding, dynamic soaring and thermal soaring, which we use to explore the optimization of gliding in an arbitrary wind. We use this optimization to revisit the classical theory of the glide polar, which we expand upon in two significant ways. First, we compare the predictions of the glide polar for different species under the various published models. Second, we derive a glide optimization chart that maps every combination of headwind and updraft speed to the unique combination of airspeed and inertial sink rate at which the aerodynamic cost of transport is expected to be minimized. With these theoretical tools in hand, we test their predictions using empirical data collected from a captive steppe eagle (Aquila nipalensis) carrying an inertial measurement unit, global positioning system, barometer and pitot tube. We show that the bird adjusts airspeed in relation to headwind speed as expected if it were seeking to minimize its aerodynamic cost of transport, but find only weak evidence to suggest that it adjusts airspeed similarly in response to updrafts during straight and interthermal glides. This article is part of the themed issue ‘Moving in a moving medium: new perspectives on flight’. PMID:27528788

Interstellar Communication Channel Based on a Biological Universal

NASA Technical Reports Server (NTRS)

Weber, Arthur L.; DeVincenzi, Donald L. (Technical Monitor)

1999-01-01

Cellular biosynthesis starts with sugar substrates and continues energetically downhill to yield amino acid, rapid, and nucleotide products. To understand the energetics of these processes, we calculated the energy for biosynthesis from sugars of E. cali's amino acids, nucleotides, and lipids. We found that the biosynthesis of amino acids and lipids from sugar substrates proceeds by redox disproportionation. of sugar carbon with a favorable energy of about -11 kcal/mole of carbon. Overall, redox disproportion of sugar carbon accounted for 84% and 96% (ATP only 6% and 1%) of the total biosynthetic energy of amino acids and lipids (the major cellular constituents). Next, we calculated for all 48 possible 3-carbon substrates the energy of maximal disproportionation to carbon dioxide and methane. We found no other carbon substrates than matched sugars in biosynthetic energy, efficiency, and simplicity. From this, we concluded that sugars are the optimal biosynthetic substrate. Since this conclusion is based on universal properties of carbon chemistry, other carbon-based life throughout the Universe would also use optimal sugar substrates. Furthermore, this rather obvious universal role of sugars as the optimal biosubstrate would probably be common knowledge of technological civilizations throughout the Universe. Since the elemental building block of all sugars is formaldehyde, the common knowledge that sugars are the universal optimal biosubstrate could reasonably lead to the selection of a line(s) in the microwave spectrum of formaldehyde as a frequency for interstellar communication.

Energetic Materials Optimization via Constrained Search

DTIC Science & Technology

2015-06-01

steps. 3. Optimization Methodology Our optimization problem is formulated as a constrained maximization: max x∈CCS P (x) s.t. : TED ( x )− 9.75 ≥ 0 SV (x)− 9...0 5− SA(x) ≥ 0, (1) where TED ( x ) is the total energy of detonation (TED) of compound x from the chosen chemical subspace (CCS) of chemical compound...max problem, max x∈CCS min λ∈R3+ P (x)− λTC(x), (2) where C(x) is the vector of constraint violations, i.e., η(9.75 − TED ( x )), η(9 − SV (x)), η(SA(x

Flapping wing flight can save aerodynamic power compared to steady flight.

PubMed

Pesavento, Umberto; Wang, Z Jane

2009-09-11

Flapping flight is more maneuverable than steady flight. It is debated whether this advantage is necessarily accompanied by a trade-off in the flight efficiency. Here we ask if any flapping motion exists that is aerodynamically more efficient than the optimal steady motion. We solve the Navier-Stokes equation governing the fluid dynamics around a 2D flapping wing, and determine the minimal aerodynamic power needed to support a specified weight. While most flapping wing motions are more costly than the optimal steady wing motion, we find that optimized flapping wing motions can save up to 27% of the aerodynamic power required by the optimal steady flight. We explain the cause of this energetic advantage.

Targeted Optimization of Quasi-Symmetric Stellarators

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

Hegna, Chris C.; Anderson, D. T.; Talmadge, J. N.

2016-10-06

The proposed research focuses on targeted areas of plasma physics dedicated to improving the stellarator concept. Research was pursued in the technical areas of edge/divertor physics in 3D configurations, magnetic island physics in stellarators, the role of 3D shaping on microinstabilities and turbulent transport and energetic ion confinement in stellarators.

Trade-offs between energy maximization and parental care in a central place forager, the sea otter

USGS Publications Warehouse

Thometz, N M; Staedler, M.M.; Tomoleoni, Joseph; Bodkin, James L.; Bentall, G.B.; Tinker, M. Tim

2016-01-01

Between 1999 and 2014, 126 archival time–depth recorders (TDRs) were used to examine the foraging behavior of southern sea otters (Enhydra lutris nereis) off the coast of California, in both resource-abundant (recently occupied, low sea otter density) and resource-limited (long-occupied, high sea otter density) locations. Following predictions of foraging theory, sea otters generally behaved as energy rate maximizers. Males and females without pups employed similar foraging strategies to optimize rates of energy intake in resource-limited habitats, with some exceptions. Both groups increased overall foraging effort and made deeper, longer and more energetically costly dives as resources became limited, but males were more likely than females without pups to utilize extreme dive profiles. In contrast, females caring for young pups (≤10 weeks) prioritized parental care over energy optimization. The relative importance of parental care versus energy optimization for adult females with pups appeared to reflect developmental changes as dependent young matured. Indeed, contrary to females during the initial stages of lactation, females with large pups approaching weaning once again prioritized optimizing energy intake. The increasing prioritization of energy optimization over the course of lactation was possible due to the physiological development of pups and likely driven by the energetic deficit incurred by females early in lactation. Our results suggest that regardless of resource availability, females at the end of lactation approach a species-specific ceiling for percent time foraging and that reproductive females in the central portion of the current southern sea otter range are disproportionately affected by resource limitation.

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.

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.

Strong non-radial propagation of energetic electrons in solar corona

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

SERDP ER-1376 Enhancement of In Situ Bioremediation of Energetic Compounds by Coupled Abiotic/Biotic Processes:Final Report for 2004 - 2006

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

Szecsody, James E.; Comfort, Steve; Fredrickson, Herbert L.

2007-08-07

This project was initiated by SERDP to quantify processes and determine the effectiveness of abiotic/biotic mineralization of energetics (RDX, HMX, TNT) in aquifer sediments by combinations of biostimulation (carbon, trace nutrient additions) and chemical reduction of sediment to create a reducing environment. Initially it was hypothesized that a balance of chemical reduction of sediment and biostimulation would increase the RDX, HMX, and TNT mineralization rate significantly (by a combination of abiotic and biotic processes) so that this abiotic/biotic treatment may be a more efficient for remediation than biotic treatment alone in some cases. Because both abiotic and biotic processes aremore » involved in energetic mineralization in sediments, it was further hypothesized that consideration for both abiotic reduction and microbial growth was need to optimize the sediment system for the most rapid mineralization rate. Results show that there are separate optimal abiotic/biostimulation aquifer sediment treatments for RDX/HMX and for TNT. Optimal sediment treatment for RDX and HMX (which have chemical similarities and similar degradation pathways) is mainly chemical reduction of sediment, which increased the RDX/HMX mineralization rate 100 to150 times (relative to untreated sediment), with additional carbon or trace nutrient addition, which increased the RDX/HMX mineralization rate an additional 3 to 4 times. In contrast, the optimal aquifer sediment treatment for TNT involves mainly biostimulation (glucose addition), which stimulates a TNT/glucose cometabolic degradation pathway (6.8 times more rapid than untreated sediment), degrading TNT to amino-intermediates that irreversibly sorb (i.e., end product is not CO2). The TNT mass migration risk is minimized by these transformation reactions, as the triaminotoluene and 2,4- and 2,6-diaminonitrotoluene products that irreversibly sorb are no longer mobile in the subsurface environment. These transformation rates are increased 13 times further by chemical reduction of sediment. Dithionite reduction alone is not an effective treatment for TNT (intermediates that irreversibly sorb are not produced), even though the TNT degradation rate (to 2- or 4-aminodinitrotoluene) increases.« less

Responses to salinity stress in bivalves: Evidence of ontogenetic changes in energetic physiology on Cerastoderma edule.

PubMed

Peteiro, Laura G; Woodin, Sarah A; Wethey, David S; Costas-Costas, Damian; Martínez-Casal, Arantxa; Olabarria, Celia; Vázquez, Elsa

2018-05-29

Estuarine bivalves are especially susceptible to salinity fluctuations. Stage-specific sensibilities may influence the structure and spatial distribution of the populations. Here we investigate differences on the energetic strategy of thread drifters (3-4 mm) and sedentary settlers (9-10 mm) of Cerastoderma edule over a wide range of salinities. Several physiological indicators (clearance, respiration and excretion rates, O:N) were measured during acute (2 days) and acclimated responses (7 days of exposure) for both size classes. Our results revealed a common lethal limit for both developmental stages (Salinity 15) but a larger physiological plasticity of thread drifters than sedentary settlers. Acclimation processes in drifters were initiated after 2 days of exposure and they achieved complete acclimation by day 7. Sedentary settlers delay acclimation and at day 7 feeding activity had not resumed and energetic losses through respiration and excretion were higher at the lowest salinity treatment. Different responses facing salinity stress might be related to differences in habitat of each stage. For sedentary settlers which occupy relatively stable niches, energy optimisation include delaying the initiation of the energetically expensive acclimation processes while drifters which occupy less stable environments require a more flexible process which allow them to optimize energy acquisition as fast as possible.

Enabling High Fidelity Measurements of Energy and Pitch Angle for Escaping Energetic Ions with a Fast Ion Loss Detector

NASA Astrophysics Data System (ADS)

Chaban, R.; Pace, D. C.; Marcy, G. R.; Taussig, D.

2016-10-01

Energetic ion losses must be minimized in burning plasmas to maintain fusion power, and existing tokamaks provide access to energetic ion parameter regimes that are relevant to burning machines. A new Fast Ion Loss Detector (FILD) probe on the DIII-D tokamak has been optimized to resolve beam ion losses across a range of 30 - 90 keV in energy and 40° to 80° in pitch angle, thereby providing valuable measurements during many different experiments. The FILD is a magnetic spectrometer; once inserted into the tokamak, the magnetic field allows energetic ions to pass through a collimating aperture and strike a scintillator plate that is imaged by a wide view camera and narrow view photomultiplier tubes (PMTs). The design involves calculating scintillator strike patterns while varying probe geometry. Calculated scintillator patterns are then used to design an optical system that allows adjustment of the focus regions for the 1 MS/s resolved PMTs. A synthetic diagnostic will be used to determine the energy and pitch angle resolution that can be attained in DIII-D experiments. Work supported in part by US DOE under the Science Undergraduate Laboratory Internship (SULI) program and under DE-FC02-04ER54698.

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.

Optimal exploitation of spatially distributed trophic resources and population stability

USGS Publications Warehouse

Basset, A.; Fedele, M.; DeAngelis, D.L.

2002-01-01

The relationships between optimal foraging of individuals and population stability are addressed by testing, with a spatially explicit model, the effect of patch departure behaviour on individual energetics and population stability. A factorial experimental design was used to analyse the relevance of the behavioural factor in relation to three factors that are known to affect individual energetics; i.e. resource growth rate (RGR), assimilation efficiency (AE), and body size of individuals. The factorial combination of these factors produced 432 cases, and 1000 replicate simulations were run for each case. Net energy intake rates of the modelled consumers increased with increasing RGR, consumer AE, and consumer body size, as expected. Moreover, through their patch departure behaviour, by selecting the resource level at which they departed from the patch, individuals managed to substantially increase their net energy intake rates. Population stability was also affected by the behavioural factors and by the other factors, but with highly non-linear responses. Whenever resources were limiting for the consumers because of low RGR, large individual body size or low AE, population density at the equilibrium was directly related to the patch departure behaviour; on the other hand, optimal patch departure behaviour, which maximised the net energy intake at the individual level, had a negative influence on population stability whenever resource availability was high for the consumers. The consumer growth rate (r) and numerical dynamics, as well as the spatial and temporal fluctuations of resource density, which were the proximate causes of population stability or instability, were affected by the behavioural factor as strongly or even more strongly than by the others factors considered here. Therefore, patch departure behaviour can act as a feedback control of individual energetics, allowing consumers to optimise a potential trade-off between short-term individual fitness and long-term population stability. ?? 2002 Elsevier Science B.V. All rights reserved.

Approaches for optimizing the first electronic hyperpolarizability of conjugated organic molecules

NASA Technical Reports Server (NTRS)

Marder, S. R.; Beratan, D. N.; Cheng, L.-T.

1991-01-01

Conjugated organic molecules with electron-donating and -accepting moieties can exhibit large electronic second-order nonlinearities, or first hyperpolarizabilities, beta. The present two-state, four-orbital independent-electron analysis of beta leads to the prediction that its absolute value will be maximized at a combination of donor and acceptor strengths for a given conjugated bridge. Molecular design strategies for beta optimization are proposed which give attention to the energetic manipulations of the bridge states. Experimental results have been obtained which support the validity of this approach.

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

PubMed

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

2016-01-01

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

Optimal Shapes of Surface Slip Driven Self-Propelled Microswimmers

NASA Astrophysics Data System (ADS)

Vilfan, Andrej

2012-09-01

We study the efficiency of self-propelled swimmers at low Reynolds numbers, assuming that the local energetic cost of maintaining a propulsive surface slip velocity is proportional to the square of that velocity. We determine numerically the optimal shape of a swimmer such that the total power is minimal while maintaining the volume and the swimming speed. The resulting shape depends strongly on the allowed maximum curvature. When sufficient curvature is allowed the optimal swimmer exhibits two protrusions along the symmetry axis. The results show that prolate swimmers such as Paramecium have an efficiency that is ˜20% higher than that of a spherical body, whereas some microorganisms have shapes that allow even higher efficiency.

Optimal concentrations in nectar feeding

PubMed Central

Kim, Wonjung; Gilet, Tristan; Bush, John W. M.

2011-01-01

Nectar drinkers must feed quickly and efficiently due to the threat of predation. While the sweetest nectar offers the greatest energetic rewards, the sharp increase of viscosity with sugar concentration makes it the most difficult to transport. We here demonstrate that the sugar concentration that optimizes energy transport depends exclusively on the drinking technique employed. We identify three nectar drinking techniques: active suction, capillary suction, and viscous dipping. For each, we deduce the dependence of the volume intake rate on the nectar viscosity and thus infer an optimal sugar concentration consistent with laboratory measurements. Our results provide the first rationale for why suction feeders typically pollinate flowers with lower sugar concentration nectar than their counterparts that use viscous dipping. PMID:21949358

Protective Mechanisms of Mitochondria and Heart Function in Diabetes

PubMed Central

Tocchetti, Carlo G.; Bhatt, Niraj; Paolocci, Nazareno; Cortassa, Sonia

2015-01-01

Abstract Significance: The heart depends on continuous mitochondrial ATP supply and maintained redox balance to properly develop force, particularly under increased workload. During diabetes, however, myocardial energetic-redox balance is perturbed, contributing to the systolic and diastolic dysfunction known as diabetic cardiomyopathy (DC). Critical Issues: How these energetic and redox alterations intertwine to influence the DC progression is still poorly understood. Excessive bioavailability of both glucose and fatty acids (FAs) play a central role, leading, among other effects, to mitochondrial dysfunction. However, where and how this nutrient excess affects mitochondrial and cytoplasmic energetic/redox crossroads remains to be defined in greater detail. Recent Advances: We review how high glucose alters cellular redox balance and affects mitochondrial DNA. Next, we address how lipid excess, either stored in lipid droplets or utilized by mitochondria, affects performance in diabetic hearts by influencing cardiac energetic and redox assets. Finally, we examine how the reciprocal energetic/redox influence between mitochondrial and cytoplasmic compartments shapes myocardial mechanical activity during the course of DC, focusing especially on the glutathione and thioredoxin systems. Future Directions: Protecting mitochondria from losing their ability to generate energy, and to control their own reactive oxygen species emission is essential to prevent the onset and/or to slow down DC progression. We highlight mechanisms enforced by the diabetic heart to counteract glucose/FAs surplus-induced damage, such as lipid storage, enhanced mitochondria-lipid droplet interaction, and upregulation of key antioxidant enzymes. Learning more on the nature and location of mechanisms sheltering mitochondrial functions would certainly help in further optimizing therapies for human DC. Antioxid. Redox Signal. 22, 1563–1586. PMID:25674814

Fast visual prediction and slow optimization of preferred walking speed.

PubMed

O'Connor, Shawn M; Donelan, J Maxwell

2012-05-01

People prefer walking speeds that minimize energetic cost. This may be accomplished by directly sensing metabolic rate and adapting gait to minimize it, but only slowly due to the compounded effects of sensing delays and iterative convergence. Visual and other sensory information is available more rapidly and could help predict which gait changes reduce energetic cost, but only approximately because it relies on prior experience and an indirect means to achieve economy. We used virtual reality to manipulate visually presented speed while 10 healthy subjects freely walked on a self-paced treadmill to test whether the nervous system beneficially combines these two mechanisms. Rather than manipulating the speed of visual flow directly, we coupled it to the walking speed selected by the subject and then manipulated the ratio between these two speeds. We then quantified the dynamics of walking speed adjustments in response to perturbations of the visual speed. For step changes in visual speed, subjects responded with rapid speed adjustments (lasting <2 s) and in a direction opposite to the perturbation and consistent with returning the visually presented speed toward their preferred walking speed, when visual speed was suddenly twice (one-half) the walking speed, subjects decreased (increased) their speed. Subjects did not maintain the new speed but instead gradually returned toward the speed preferred before the perturbation (lasting >300 s). The timing and direction of these responses strongly indicate that a rapid predictive process informed by visual feedback helps select preferred speed, perhaps to complement a slower optimization process that seeks to minimize energetic cost.

Walking, running, and resting under time, distance, and average speed constraints: optimality of walk-run-rest mixtures.

PubMed

Long, Leroy L; Srinivasan, Manoj

2013-04-06

On a treadmill, humans switch from walking to running beyond a characteristic transition speed. Here, we study human choice between walking and running in a more ecological (non-treadmill) setting. We asked subjects to travel a given distance overground in a given allowed time duration. During this task, the subjects carried, and could look at, a stopwatch that counted down to zero. As expected, if the total time available were large, humans walk the whole distance. If the time available were small, humans mostly run. For an intermediate total time, humans often use a mixture of walking at a slow speed and running at a higher speed. With analytical and computational optimization, we show that using a walk-run mixture at intermediate speeds and a walk-rest mixture at the lowest average speeds is predicted by metabolic energy minimization, even with costs for transients-a consequence of non-convex energy curves. Thus, sometimes, steady locomotion may not be energy optimal, and not preferred, even in the absence of fatigue. Assuming similar non-convex energy curves, we conjecture that similar walk-run mixtures may be energetically beneficial to children following a parent and animals on long leashes. Humans and other animals might also benefit energetically from alternating between moving forward and standing still on a slow and sufficiently long treadmill.

Walking, running, and resting under time, distance, and average speed constraints: optimality of walk–run–rest mixtures

PubMed Central

Long, Leroy L.; Srinivasan, Manoj

2013-01-01

On a treadmill, humans switch from walking to running beyond a characteristic transition speed. Here, we study human choice between walking and running in a more ecological (non-treadmill) setting. We asked subjects to travel a given distance overground in a given allowed time duration. During this task, the subjects carried, and could look at, a stopwatch that counted down to zero. As expected, if the total time available were large, humans walk the whole distance. If the time available were small, humans mostly run. For an intermediate total time, humans often use a mixture of walking at a slow speed and running at a higher speed. With analytical and computational optimization, we show that using a walk–run mixture at intermediate speeds and a walk–rest mixture at the lowest average speeds is predicted by metabolic energy minimization, even with costs for transients—a consequence of non-convex energy curves. Thus, sometimes, steady locomotion may not be energy optimal, and not preferred, even in the absence of fatigue. Assuming similar non-convex energy curves, we conjecture that similar walk–run mixtures may be energetically beneficial to children following a parent and animals on long leashes. Humans and other animals might also benefit energetically from alternating between moving forward and standing still on a slow and sufficiently long treadmill. PMID:23365192

Metabolic Cost, Mechanical Work, and Efficiency during Normal Walking in Obese and Normal-Weight Children

ERIC Educational Resources Information Center

Huang, Liang; Chen, Peijie; Zhuang, Jie; Zhang, Yanxin; Walt, Sharon

2013-01-01

Purpose: This study aimed to investigate the influence of childhood obesity on energetic cost during normal walking and to determine if obese children choose a walking strategy optimizing their gait pattern. Method: Sixteen obese children with no functional abnormalities were matched by age and gender with 16 normal-weight children. All…

Composition-dependent stability of the medium-range order responsible for metallic glass formation

DOE PAGES

Zhang, Feng; Ji, Min; Fang, Xiao-Wei; ...

2014-09-18

The competition between the characteristic medium-range order corresponding to amorphous alloys and that in ordered crystalline phases is central to phase selection and morphology evolution under various processing conditions. We examine the stability of a model glass system, Cu–Zr, by comparing the energetics of various medium-range structural motifs over a wide range of compositions using first-principles calculations. Furthermore, we focus specifically on motifs that represent possible building blocks for competing glassy and crystalline phases, and we employ a genetic algorithm to efficiently identify the energetically favored decorations of each motif for specific compositions. These results show that a Bergman-type motifmore » with crystallization-resisting icosahedral symmetry is energetically most favorable in the composition range 0.63 < xCu < 0.68, and is the underlying motif for one of the three optimal glass-forming ranges observed experimentally for this binary system (Li et al., 2008). This work establishes an energy-based methodology to evaluate specific medium-range structural motifs which compete with stable crystalline nuclei in deeply undercooled liquids.« less

Automated Training of ReaxFF Reactive Force Fields for Energetics of Enzymatic Reactions.

PubMed

Trnka, Tomáš; Tvaroška, Igor; Koča, Jaroslav

2018-01-09

Computational studies of the reaction mechanisms of various enzymes are nowadays based almost exclusively on hybrid QM/MM models. Unfortunately, the success of this approach strongly depends on the selection of the QM region, and computational cost is a crucial limiting factor. An interesting alternative is offered by empirical reactive molecular force fields, especially the ReaxFF potential developed by van Duin and co-workers. However, even though an initial parametrization of ReaxFF for biomolecules already exists, it does not provide the desired level of accuracy. We have conducted a thorough refitting of the ReaxFF force field to improve the description of reaction energetics. To minimize the human effort required, we propose a fully automated approach to generate an extensive training set comprised of thousands of different geometries and molecular fragments starting from a few model molecules. Electrostatic parameters were optimized with QM electrostatic potentials as the main target quantity, avoiding excessive dependence on the choice of reference atomic charges and improving robustness and transferability. The remaining force field parameters were optimized using the VD-CMA-ES variant of the CMA-ES optimization algorithm. This method is able to optimize hundreds of parameters simultaneously with unprecedented speed and reliability. The resulting force field was validated on a real enzymatic system, ppGalNAcT2 glycosyltransferase. The new force field offers excellent qualitative agreement with the reference QM/MM reaction energy profile, matches the relative energies of intermediate and product minima almost exactly, and reduces the overestimation of transition state energies by 27-48% compared with the previous parametrization.

Using Dawn to Observe SEP Events Past 2 AU

NASA Astrophysics Data System (ADS)

Villarreal, M. N.; Russell, C. T.; Prettyman, T. H.

2017-12-01

The launch of the STEREO spacecraft provided much insight into the longitudinal and radial distribution of solar energetic particles (SEPs) relative to their origin site. However, almost all of the observations of SEP events have been made exclusively near 1 AU. The Dawn mission, which orbited around Vesta before arriving at Ceres, provides an opportunity to analyze these events at much further distances. Although Dawn's Gamma Ray and Neutron Detector (GRaND) is not optimized for SEP characterization, it is sensitive to protons greater than 4 MeV, making it capable of detecting a solar energetic particle event in its vicinity. Solar energetic particles in this area of the solar system are important as they are believed to cause sputtering at bodies such as Ceres and comets (Villarreal et al., 2017; Wurz et al., 2015). In this study, we use Dawn's GRaND data from 2011-2015 when Dawn was at distances between 2-3 AU. We compare the SEP events seen by Dawn with particle measurements at 1 AU using STEREO, Wind, and ACE to understand how the SEP events evolved past 1 AU.References: Villarreal, M. N., et al. (2017), The dependence of the Cerean exosphere on solar energetic particle events, Astrophys. J. Lett., 838, L8.Wurz, P. et al. (2015), Solar wind sputtering of dust on the surface of 67P/Churyumov-Gerasimenko, A&A, 583, A22.

Using Dawn to Observe SEP Events Past 2 AU

NASA Astrophysics Data System (ADS)

Villarreal, Michaela; Russell, Christopher T.; Prettyman, Thomas H.

2017-10-01

The launch of the STEREO spacecraft provided much insight into the longitudinal and radial distribution of solar energetic particles (SEPs) relative to their origin site. However, almost all of the observations of SEP events have been made exclusively near 1 AU. The Dawn mission, which orbited around Vesta before arriving at Ceres, provides an opportunity to analyze these events at much further distances. Although Dawn's Gamma Ray and Neutron Detector (GRaND) is not optimized for SEP characterization, it is sensitive to protons greater than 4 MeV, making it capable of detecting a solar energetic particle event in its vicinity. Solar energetic particles in this area of the solar system are important as they are believed to cause sputtering at bodies such as Ceres and comets (Villarreal et al., 2017; Wurz et al., 2015). In this study, we use Dawn’s GRaND data from 2011-2015 when Dawn was at distances between 2-3 AU. We compare the SEP events seen by Dawn with particle measurements at 1 AU using STEREO, Wind, and ACE to understand how the SEP events evolved past 1 AU.References: Villarreal, M. N., et al. (2017), The dependence of the Cerean exosphere on solar energetic particle events, Astrophys. J. Lett., 838, L8.Wurz, P. et al. (2015), Solar wind sputtering of dust on the surface of 67P/Churyumov-Gerasimenko, A&A, 583, A22.

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

Energy efficiency drives the global seasonal distribution of birds.

PubMed

Somveille, Marius; Rodrigues, Ana S L; Manica, Andrea

2018-06-01

The uneven distribution of biodiversity on Earth is one of the most general and puzzling patterns in ecology. Many hypotheses have been proposed to explain it, based on evolutionary processes or on constraints related to geography and energy. However, previous studies investigating these hypotheses have been largely descriptive due to the logistical difficulties of conducting controlled experiments on such large geographical scales. Here, we use bird migration-the seasonal redistribution of approximately 15% of bird species across the world-as a natural experiment for testing the species-energy relationship, the hypothesis that animal diversity is driven by energetic constraints. We develop a mechanistic model of bird distributions across the world, and across seasons, based on simple ecological and energetic principles. Using this model, we show that bird species distributions optimize the balance between energy acquisition and energy expenditure while taking into account competition with other species. These findings support, and provide a mechanistic explanation for, the species-energy relationship. The findings also provide a general explanation of migration as a mechanism that allows birds to optimize their energy budget in the face of seasonality and competition. Finally, our mechanistic model provides a tool for predicting how ecosystems will respond to global anthropogenic change.

Quadrupedal locomotor simulation: producing more realistic gaits using dual-objective optimization

PubMed Central

Hirasaki, Eishi

2018-01-01

In evolutionary biomechanics it is often considered that gaits should evolve to minimize the energetic cost of travelling a given distance. In gait simulation this goal often leads to convincing gait generation. However, as the musculoskeletal models used get increasingly sophisticated, it becomes apparent that such a single goal can lead to extremely unrealistic gait patterns. In this paper, we explore the effects of requiring adequate lateral stability and show how this increases both energetic cost and the realism of the generated walking gait in a high biofidelity chimpanzee musculoskeletal model. We also explore the effects of changing the footfall sequences in the simulation so it mimics both the diagonal sequence walking gaits that primates typically use and also the lateral sequence walking gaits that are much more widespread among mammals. It is apparent that adding a lateral stability criterion has an important effect on the footfall phase relationship, suggesting that lateral stability may be one of the key drivers behind the observed footfall sequences in quadrupedal gaits. The observation that single optimization goals are no longer adequate for generating gait in current models has important implications for the use of biomimetic virtual robots to predict the locomotor patterns in fossil animals. PMID:29657790

The importance of hydration thermodynamics in fragment-to-lead optimization.

PubMed

Ichihara, Osamu; Shimada, Yuzo; Yoshidome, Daisuke

2014-12-01

Using a computational approach to assess changes in solvation thermodynamics upon ligand binding, we investigated the effects of water molecules on the binding energetics of over 20 fragment hits and their corresponding optimized lead compounds. Binding activity and X-ray crystallographic data of published fragment-to-lead optimization studies from various therapeutically relevant targets were studied. The analysis reveals a distinct difference between the thermodynamic profile of water molecules displaced by fragment hits and those displaced by the corresponding optimized lead compounds. Specifically, fragment hits tend to displace water molecules with notably unfavorable excess entropies-configurationally constrained water molecules-relative to those displaced by the newly added moieties of the lead compound during the course of fragment-to-lead optimization. Herein we describe the details of this analysis with the goal of providing practical guidelines for exploiting thermodynamic signatures of binding site water molecules in the context of fragment-to-lead optimization. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The effect of rearing temperature on development, body size, energetics and fecundity of the diamondback moth.

PubMed

Garrad, R; Booth, D T; Furlong, M J

2016-04-01

Temperature is arguably the most important abiotic factor influencing the life history of ectotherms. It limits survival and affects all physiological and metabolic processes, including energy and nutrient procurement and processing, development and growth rates, locomotion ability and ultimately reproductive success. However, the influence of temperature on the energetic cost of development has not been thoroughly investigated. We show that in the diamondback moth [Plutella xylostella L. (Lepidoptera: Plutellidae)] rearing temperature (range 10-30°C) affected growth and development rates, the energetic cost of development and fecundity. Rearing at lower temperatures increased development times and slowed growth rate, but resulted in larger adult mass. Fecundity was lowest at 10°C, highest at 15°C and intermediate at temperatures of 20°C and above. At a given rearing temperature fecundity was correlated with pupal mass and most eggs were laid on the first day of oviposition, there was no correlation between total eggs laid and adult longevity. The highest production cost was incurred at 10°C; this decreased with increasing temperature, was minimized in the range 20-25°C, and then increased again at 30°C. These minimized production costs occurred at temperatures close to the intrinsic optimum temperature for this species and may reflect the rearing temperature for optimal fitness. Thus at sub-optimal temperatures greater food resources are required during the development period. Predicted increased temperatures at the margins of the current core distribution of P. xylostella could ameliorate current seasonal effects on fecundity, thereby increasing the probability of winter survival leading to more resilient range expansion and an increased probability of pest outbreaks.

Optimal speeds for walking and running, and walking on a moving walkway.

PubMed

Srinivasan, Manoj

2009-06-01

Many aspects of steady human locomotion are thought to be constrained by a tendency to minimize the expenditure of metabolic cost. This paper has three parts related to the theme of energetic optimality: (1) a brief review of energetic optimality in legged locomotion, (2) an examination of the notion of optimal locomotion speed, and (3) an analysis of walking on moving walkways, such as those found in some airports. First, I describe two possible connotations of the term "optimal locomotion speed:" that which minimizes the total metabolic cost per unit distance and that which minimizes the net cost per unit distance (total minus resting cost). Minimizing the total cost per distance gives the maximum range speed and is a much better predictor of the speeds at which people and horses prefer to walk naturally. Minimizing the net cost per distance is equivalent to minimizing the total daily energy intake given an idealized modern lifestyle that requires one to walk a given distance every day--but it is not a good predictor of animals' walking speeds. Next, I critique the notion that there is no energy-optimal speed for running, making use of some recent experiments and a review of past literature. Finally, I consider the problem of predicting the speeds at which people walk on moving walkways--such as those found in some airports. I present two substantially different theories to make predictions. The first theory, minimizing total energy per distance, predicts that for a range of low walkway speeds, the optimal absolute speed of travel will be greater--but the speed relative to the walkway smaller--than the optimal walking speed on stationary ground. At higher walkway speeds, this theory predicts that the person will stand still. The second theory is based on the assumption that the human optimally reconciles the sensory conflict between the forward speed that the eye sees and the walking speed that the legs feel and tries to equate the best estimate of the forward speed to the naturally preferred speed. This sensory conflict theory also predicts that people would walk slower than usual relative to the walkway yet move faster than usual relative to the ground. These predictions agree qualitatively with available experimental observations, but there are quantitative differences.

Characterization of Differentiated SH-SY5Y as Neuronal Screening Model Reveals Increased Oxidative Vulnerability

PubMed Central

Forster, J. I.; Köglsberger, S.; Trefois, C.; Boyd, O.; Baumuratov, A. S.; Buck, L.; Balling, R.; Antony, P. M. A.

2016-01-01

The immortalized and proliferative cell line SH-SY5Y is one of the most commonly used cell lines in neuroscience and neuroblastoma research. However, undifferentiated SH-SY5Y cells share few properties with mature neurons. In this study, we present an optimized neuronal differentiation protocol for SH-SY5Y that requires only two work steps and 6 days. After differentiation, the cells present increased levels of ATP and plasma membrane activity but reduced expression of energetic stress response genes. Differentiation results in reduced mitochondrial membrane potential and decreased robustness toward perturbations with 6-hydroxydopamine. We are convinced that the presented differentiation method will leverage genetic and chemical high-throughput screening projects targeting pathways that are involved in the selective vulnerability of neurons with high energetic stress levels. PMID:26738520

Entropy production and rectification efficiency in colloid transport along a pulsating channel

NASA Astrophysics Data System (ADS)

Florencia Carusela, M.; Rubi, J. Miguel

2018-06-01

We study the current rectification of particles moving in a pulsating channel under the influence of an applied force. We have shown the existence of different rectification scenarios in which entropic and energetic effects compete. The effect can be quantified by means of a rectification coefficient that is analyzed in terms of the force, the frequency and the diffusion coefficient. The energetic cost of the motion of the particles expressed in terms of the entropy production depends on the importance of the entropic contribution to the total force. Rectification is more important at low values of the applied force when entropic effects become dominant. In this regime, the entropy production is not invariant under reversal of the applied force. The phenomenon observed could be used to optimize transport in microfluidic devices or in biological channels.

A thermally driven differential mutation approach for the structural optimization of large atomic systems

NASA Astrophysics Data System (ADS)

Biswas, Katja

2017-09-01

A computational method is presented which is capable to obtain low lying energy structures of topological amorphous systems. The method merges a differential mutation genetic algorithm with simulated annealing. This is done by incorporating a thermal selection criterion, which makes it possible to reliably obtain low lying minima with just a small population size and is suitable for multimodal structural optimization. The method is tested on the structural optimization of amorphous graphene from unbiased atomic starting configurations. With just a population size of six systems, energetically very low structures are obtained. While each of the structures represents a distinctly different arrangement of the atoms, their properties, such as energy, distribution of rings, radial distribution function, coordination number, and distribution of bond angles, are very similar.

An SCF and MCSCF description of the low-lying states of MgO. [Configuration State Functions Multiconfiguration Self Consistent Field

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.; Silver, D. M.; Yarkony, D. R.

1980-01-01

The paper presents the multiconfiguration-self-consistent (MCSCF) and configuration state functions (CSF) for the low-lying electronic states of MgO. It was shown that simple description of these states was possible provided the 1 Sigma(+) states are individually optimized at the MCSCF level, noting that the 1(3 Sigma)(+) and 2(1 Sigma)(+) states which nominally result from the same electron occupation are separated energetically. The molecular orbitals obtained at this level of approximation should provide a useful starting point for extended configuration interaction calculations since they have been optimized for the particular states of interest.

Multi-objective Optimization of a Solar Humidification Dehumidification Desalination Unit

NASA Astrophysics Data System (ADS)

Rafigh, M.; Mirzaeian, M.; Najafi, B.; Rinaldi, F.; Marchesi, R.

2017-11-01

In the present paper, a humidification-dehumidification desalination unit integrated with solar system is considered. In the first step mathematical model of the whole plant is represented. Next, taking into account the logical constraints, the performance of the system is optimized. On one hand it is desired to have higher energetic efficiency, while on the other hand, higher efficiency results in an increment in the required area for each subsystem which consequently leads to an increase in the total cost of the plant. In the present work, the optimum solution is achieved when the specific energy of the solar heater and also the areas of humidifier and dehumidifier are minimized. Due to the fact that considered objective functions are in conflict, conventional optimization methods are not applicable. Hence, multi objective optimization using genetic algorithm which is an efficient tool for dealing with problems with conflicting objectives has been utilized and a set of optimal solutions called Pareto front each of which is a tradeoff between the mentioned objectives is generated.

Research on Radiation Effects in Support of the Defense Nuclear Agency

DTIC Science & Technology

1993-01-01

relationships between pertinent parameters,------------ n. which can guide device design and optimization, aid the inter - CColleclor pretation of results from...Handbook for Stopping Cross Sections for of the parasiti ( npn-structure is the most effective measure to Energetic Ions in all Elements, Vol. 5, Pergamon... inter - actions between collector current, electric field distribution, 35 2262 and avalanche multiplication in the collector depletion region N are

Apparatus for high flux photocatalytic pollution control using a rotating fluidized bed reactor

DOEpatents

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

2003-06-24

An apparatus based on optimizing photoprocess energetics by decoupling of the process energy efficiency from the DRE for target contaminants. The technique is applicable to both low- and high-flux photoreactor design and scale-up. An apparatus for high-flux photocatalytic pollution control is based on the implementation of multifunctional metal oxide aerogels and other media in conjunction with a novel rotating fluidized particle bed reactor.

Innovative Bioreactor Development for Methanotrophic Biodegradation of Trichloroethylene

DTIC Science & Technology

1994-01-01

biodegradation ot TCE for system optimization and process scaleup; 4. To determine the advantage of pulsed flow over steady-state operation through computer...TCE to nonhazardous products. The process is co-metabolic, i.e., the microorganisms do not derive any energetic advantage from degradation of the TCE...proces-. aleup; 4. To determine the advantage of pulsed flow over steady-state operation through computer process simulation using the empirical Alvarez

Recovery of energetically overexploited urban aquifers using surface water

NASA Astrophysics Data System (ADS)

García-Gil, Alejandro; Vázquez-Suñé, Enric; Sánchez-Navarro, José Ángel; Mateo Lázaro, Jesús

2015-12-01

Shallow aquifers have an important role in reducing greenhouse gases through helping manage the temperature of urban environments. Nevertheless, the uncontrolled rapid use of shallow groundwater resources to heat or cool urban environments can cause thermal pollution that will limit the long term sustainability of the resource. Therefore, there is a need for appropriate mitigation/remediation strategies capable of recovering energetically overexploited aquifers. In this work, a novel remediation strategy based on surface water recharge into aquifers is presented. To evaluate the capabilities of such measures for effective remediation, this strategy is optimized for a management problem raised in the overheated "Urban Alluvial Aquifer of Zaragoza" (Spain). The application of a transient groundwater flow and heat transport model under 512 different mitigation scenarios has enabled to quantify and discuss the magnitude of the remediation effect as a respond to injection rates of surface water, seasonal schedule of the injection and location of injection. The quantification of the relationship between these variables together with the evaluation of the amount of surface water injected per year in each scenario proposed have provided a better understanding of the system processes and an optimal management alternative. This work also makes awareness of the magnitude of the remediation procedure which is in an order of magnitude of tenths of years.

What do foraging wasps optimize in a variable environment, energy investment or body temperature?

PubMed

Kovac, Helmut; Stabentheiner, Anton; Brodschneider, Robert

2015-11-01

Vespine wasps (Vespula sp.) are endowed with a pronounced ability of endothermic heat production. To show how they balance energetics and thermoregulation under variable environmental conditions, we measured the body temperature and respiration of sucrose foragers (1.5 M, unlimited flow) under variable ambient temperature (T a = 20-35 °C) and solar radiation (20-570 W m(-2)). Results revealed a graduated balancing of metabolic efforts with thermoregulatory needs. The thoracic temperature in the shade depended on ambient temperature, increasing from ~37 to 39 °C. However, wasps used solar heat gain to regulate their thorax temperature at a rather high level at low T a (mean T thorax ~ 39 °C). Only at high T a they used solar heat to reduce their metabolic rate remarkably. A high body temperature accelerated the suction speed and shortened foraging time. As the costs of foraging strongly depended on duration, the efficiency could be significantly increased with a high body temperature. Heat gain from solar radiation enabled the wasps to enhance foraging efficiency at high ambient temperature (T a = 30 °C) by up to 63 %. The well-balanced change of economic strategies in response to environmental conditions minimized costs of foraging and optimized energetic efficiency.

Thermal strategies and energetics in two sympatric colubrid snakes with contrasted exposure.

PubMed

Lelièvre, Hervé; Le Hénanff, Maxime; Blouin-Demers, Gabriel; Naulleau, Guy; Lourdais, Olivier

2010-03-01

The thermoregulatory strategy of reptiles should be optimal if ecological costs (predation risk and time devoted to thermoregulation) are minimized while physiological benefits (performance efficiency and energy gain) are maximized. However, depending on the exact shape of the cost and benefit curves, different thermoregulatory optima may exist, even between sympatric species. We studied thermoregulation in two coexisting colubrid snakes, the European whipsnake (Hierophis viridiflavus, Lacépède 1789) and the Aesculapian snake (Zamenis longissimus, Laurenti 1768) that diverge markedly in their exposure, but otherwise share major ecological and morphological traits. The exposed species (H. viridiflavus) selected higher body temperatures (approximately 30 degrees C) than the secretive species (Z. longissimus, approximately 25 degrees C) both in a laboratory thermal gradient and in the field. Moreover, this difference in body temperature was maintained under thermophilic physiological states such as digestion and molting. Physiological and locomotory performances were optimized at higher temperatures in H. viridiflavus compared to Z. longissimus, as predicted by the thermal coadaptation hypothesis. Metabolic and energetic measurements indicated that energy requirements are at least twice higher in H. viridiflavus than in Z. longissimus. The contrasted sets of coadapted traits between H. viridiflavus and Z. longissimus appear to be adaptive correlates of their exposure strategies.

Optimal Transient Growth of Submesoscale Baroclinic Instabilities

NASA Astrophysics Data System (ADS)

White, Brian; Zemskova, Varvara; Passaggia, Pierre-Yves

2016-11-01

Submesoscale instabilities are analyzed using a transient growth approach to determine the optimal perturbation for a rotating Boussinesq fluid subject to baroclinic instabilities. We consider a base flow with uniform shear and stratification and consider the non-normal evolution over finite-time horizons of linear perturbations in an ageostrophic, non-hydrostatic regime. Stone (1966, 1971) showed that the stability of the base flow to normal modes depends on the Rossby and Richardson numbers, with instabilities ranging from geostrophic (Ro -> 0) and ageostrophic (finite Ro) baroclinic modes to symmetric (Ri < 1 , Ro > 1) and Kelvin-Helmholtz (Ri < 1 / 4) modes. Non-normal transient growth, initiated by localized optimal wave packets, represents a faster mechanism for the growth of perturbations and may provide an energetic link between large-scale flows in geostrophic balance and dissipation scales via submesoscale instabilities. Here we consider two- and three-dimensional optimal perturbations by means of direct-adjoint iterations of the linearized Boussinesq Navier-Stokes equations to determine the form of the optimal perturbation, the optimal energy gain, and the characteristics of the most unstable perturbation.

Fractality à la carte: a general particle aggregation model.

PubMed

Nicolás-Carlock, J R; Carrillo-Estrada, J L; Dossetti, V

2016-01-19

In nature, fractal structures emerge in a wide variety of systems as a local optimization of entropic and energetic distributions. The fractality of these systems determines many of their physical, chemical and/or biological properties. Thus, to comprehend the mechanisms that originate and control the fractality is highly relevant in many areas of science and technology. In studying clusters grown by aggregation phenomena, simple models have contributed to unveil some of the basic elements that give origin to fractality, however, the specific contribution from each of these elements to fractality has remained hidden in the complex dynamics. Here, we propose a simple and versatile model of particle aggregation that is, on the one hand, able to reveal the specific entropic and energetic contributions to the clusters' fractality and morphology, and, on the other, capable to generate an ample assortment of rich natural-looking aggregates with any prescribed fractal dimension.

Characteristics of the Energetic Igniters Through Integrating B/Ti Nano-Multilayers on TaN Film Bridge

NASA Astrophysics Data System (ADS)

Yan, YiChao; Shi, Wei; Jiang, HongChuan; Cai, XianYao; Deng, XinWu; Xiong, Jie; Zhang, WanLi

2015-05-01

The energetic igniters through integrating B/Ti nano-multilayers on tantalum nitride (TaN) ignition bridge are designed and fabricated. The X-ray diffraction (XRD) and temperature coefficient of resistance (TCR) results show that nitrogen content has a great influence on the crystalline structure and TCR. TaN films under nitrogen ratio of 0.99 % exhibit a near-zero TCR value of approximately 10 ppm/°C. The scanning electron microscopy demonstrates that the layered structure of the B/Ti multilayer films is clearly visible with sharp and smooth interfaces. The electrical explosion characteristics employing a capacitor discharge firing set at the optimized charging voltage of 45 V reveal an excellent explosion performance by (B/Ti) n /TaN integration film bridge with small ignition delay time, high explosion temperature, much more bright flash of light, and much large quantities of the ejected product particles than TaN film bridge.

Transferable Reactive Force Fields: Extensions of ReaxFF-lg to Nitromethane.

PubMed

Larentzos, James P; Rice, Betsy M

2017-03-09

Transferable ReaxFF-lg models of nitromethane that predict a variety of material properties over a wide range of thermodynamic states are obtained by screening a library of ∼6600 potentials that were previously optimized through the Multiple Objective Evolutionary Strategies (MOES) approach using a training set that included information for other energetic materials composed of carbon, hydrogen, nitrogen, and oxygen. Models that best match experimental nitromethane lattice constants at 4.2 K and 1 atm are evaluated for transferability to high-pressure states at room temperature and are shown to better predict various liquid- and solid-phase structural, thermodynamic, and transport properties as compared to the existing ReaxFF and ReaxFF-lg parametrizations. Although demonstrated for an energetic material, the library of ReaxFF-lg models is supplied to the scientific community to enable new research explorations of complex reactive phenomena in a variety of materials research applications.

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.

Programming curvature using origami tessellations

NASA Astrophysics Data System (ADS)

Dudte, Levi H.; Vouga, Etienne; Tachi, Tomohiro; Mahadevan, L.

2016-05-01

Origami describes rules for creating folded structures from patterns on a flat sheet, but does not prescribe how patterns can be designed to fit target shapes. Here, starting from the simplest periodic origami pattern that yields one-degree-of-freedom collapsible structures--we show that scale-independent elementary geometric constructions and constrained optimization algorithms can be used to determine spatially modulated patterns that yield approximations to given surfaces of constant or varying curvature. Paper models confirm the feasibility of our calculations. We also assess the difficulty of realizing these geometric structures by quantifying the energetic barrier that separates the metastable flat and folded states. Moreover, we characterize the trade-off between the accuracy to which the pattern conforms to the target surface, and the effort associated with creating finer folds. Our approach enables the tailoring of origami patterns to drape complex surfaces independent of absolute scale, as well as the quantification of the energetic and material cost of doing so.

Influence of the viscoelastic properties of the respiratory system on the energetically optimum breathing frequency.

PubMed

Bates, J H; Milic-Emili, J

1993-01-01

We hypothesized that the viscoelastic properties of the respiratory system should have significant implications for the energetically optimal frequency of breathing, in view of the fact that these properties cause marked dependencies of overall system resistance and elastance on frequency. To test our hypothesis we simulated two models of canine and human respiratory system mechanics during sinusoidal breathing and calculated the inspiratory work (WI) and pressure-time integral (PTI) per minute under both resting and exercise conditions. The two models were a two-compartment viscoelastic model and a single-compartment model. Requiring minute alveolar ventilation to be fixed, we found that both models predicted almost identical optimum breathing frequencies. The calculated PTI was very insensitive to increases in breathing frequency above the optimal frequencies, while WI was found to increase slowly with frequency above its optimum. In contrast, both WI and PTI increased sharply as frequency decreased below their respective optima. A sensitivity analysis showed that the model predictions were very insensitive to the elastance and resistance values chosen to characterize tissue viscoelasticity. We conclude that the WI criterion for choosing the frequency of breathing is compatible with observations in nature, whereas the optimal frequency predictions of the PTI are rather too high. Both criteria allow for a fairly wide margin of choice in frequency above the optimum values without incurring excessive additional energy expenditure. Furthermore, contrary to our expectations, the viscoelastic properties of the respiratory system tissues do not pose a noticeable problem to the respiratory controller in terms of energy expenditure.

Testing Geometrical Discrimination within an Enzyme Active Site: Constrained Hydrogen Bonding in the Ketosteroid Isomerase Oxyanion Hole

PubMed Central

Sigala, Paul A.; Kraut, Daniel A.; Caaveiro, Jose M. M.; Pybus, Brandon; Ruben, Eliza A.; Ringe, Dagmar; Petsko, Gregory A.; Herschlag, Daniel

2009-01-01

Enzymes are classically proposed to accelerate reactions by binding substrates within active site environments that are structurally preorganized to optimize binding interactions with reaction transition states rather than ground states. This is a remarkably formidable task considering the limited 0.1 – 1 Å scale of most substrate rearrangements. The flexibility of active site functional groups along the coordinate of substrate rearrangement, the distance scale on which enzymes can distinguish structural rearrangement, and the energetic significance of discrimination on that scale remain open questions that are fundamental to a basic physical understanding of enzyme active sites and catalysis. We bring together high resolution X-ray crystallography, 1H and 19F NMR spectroscopy, quantum mechanical calculations, and transition state analog binding measurements to test the distance scale on which non-covalent forces can constrain side chain and ligand relaxation or translation along a specific coordinate and the energetic consequences of such geometric constraints within the active site of bacterial ketosteroid isomerase (KSI). Our results strongly suggest that packing and binding interactions within the KSI active site can constrain local side chain reorientation and prevent hydrogen bond shortening by 0.1 Å or less. Further, this constraint has substantial energetic effects on ligand binding and stabilization of negative charge within the oxyanion hole. These results provide evidence that subtle geometric effects, indistinguishable in most X-ray crystallographic structures, can have significant energetic consequences and highlight the importance of using synergistic experimental approaches to dissect enzyme function. PMID:18808119

Practice makes perfect: Performance optimisation in 'arboreal' parkour athletes illuminates the evolutionary ecology of great ape anatomy.

PubMed

Halsey, Lewis G; Coward, Samuel R L; Crompton, Robin H; Thorpe, Susannah K S

2017-02-01

An animal's size is central to its ecology, yet remarkably little is known about the selective pressures that drive this trait. A particularly compelling example is how ancestral apes evolved large body mass in such a physically and energetically challenging environment as the forest canopy, where weight-bearing branches and lianas are flexible, irregular and discontinuous, and the majority of preferred foods are situated on the most flexible branches at the periphery of tree crowns. To date the issue has been intractable due to a lack of relevant fossil material, the limited capacity of the fossil record to reconstruct an animal's behavioural ecology and the inability to measure energy consumption in freely moving apes. We studied the oxygen consumption of parkour athletes while they traversed an arboreal-like course as an elite model ape, to test the ecomorphological and behavioural mechanisms by which a large-bodied ape could optimize its energetic performance during tree-based locomotion. Our results show that familiarity with the arboreal-like course allowed the athletes to substantially reduce their energy expenditure. Furthermore, athletes with larger arm spans and shorter legs were particularly adept at finding energetic savings. Our results flesh out the scanty fossil record to offer evidence that long, strong arms, broad chests and a strong axial system, combined with the frequent use of uniform branch-to-branch arboreal pathways, were critical to off-setting the mechanical and energetic demands of large mass in ancestral apes. Crown Copyright © 2016. Published by Elsevier Ltd. All rights reserved.

Manipulating Energetic Ion Velocity Space to Control Instabilities and Improve Tokamak Performance

NASA Astrophysics Data System (ADS)

Pace, David C.

2017-10-01

The first-ever demonstration of independent current (I) and voltage (V) control of high power neutral beams in tokamak plasma shots has successfully reduced the prevalence of instabilities and improved energetic ion confinement in experiments at the DIII-D tokamak. Energetic ions drive Alfvén eigenmode (AE) instabilities through a resonant energy exchange that can increase radial diffusion of the ions, thereby reducing beam heating and current drive efficiency. This resonance is incredibly sensitive to the ion velocity and orbit topology, which then allows changes in beam voltage (keeping the injected power constant through compensating changes in current) to remove nearly all instability drive. The implementation of temporal control of beam current and voltage allows for a reduction in the resonant energetic ion velocity space while maintaining the ability to inject maximum power. DIII-D low confinement (L-mode) plasmas demonstrate a nearly complete avoidance of AE activity in plasmas with 55 kV beam injection compared to the many AEs that are observed in plasmas featuring similar total beam power at 70 kV. Across the experimental range of beam settings, resulting increases in beam divergence have been inconsequential. High performance steady-state scenarios featuring equilibria that are conducive to dense arrays of Alfvén waves benefit the most from instability control mechanisms. One such scenario, the so-called high qmin scenario, demonstrates improved confinement and equilibrium evolution when the injected beam voltage begins at lower values (i.e., fewer resonances) and then increases as the plasma reaches its stationary period. These results suggest a future in which plasma confinement and performance is improved through continuous feedback control of auxiliary heating systems such that the energetic ion distribution is constantly adapted to produce an optimal plasma state. Work supported by US DOE under DE-FC02-04ER54698.

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.

Carboxamide Spleen Tyrosine Kinase (Syk) Inhibitors: Leveraging Ground State Interactions To Accelerate Optimization.

PubMed

Ellis, J Michael; Altman, Michael D; Cash, Brandon; Haidle, Andrew M; Kubiak, Rachel L; Maddess, Matthew L; Yan, Youwei; Northrup, Alan B

2016-12-08

Optimization of a series of highly potent and kinome selective carbon-linked carboxamide spleen tyrosine kinase (Syk) inhibitors with favorable drug-like properties is described. A pervasive Ames liability in an analogous nitrogen-linked carboxamide series was obviated by replacement with a carbon-linked moiety. Initial efforts lacked on-target potency, likely due to strain induced between the hinge binding amide and solvent front heterocycle. Consideration of ground state and bound state energetics allowed rapid realization of improved solvent front substituents affording subnanomolar Syk potency and high kinome selectivity. These molecules were also devoid of mutagenicity risk as assessed via the Ames test using the TA97a Salmonella strain.

Carboxamide Spleen Tyrosine Kinase (Syk) Inhibitors: Leveraging Ground State Interactions To Accelerate Optimization

PubMed Central

2016-01-01

Optimization of a series of highly potent and kinome selective carbon-linked carboxamide spleen tyrosine kinase (Syk) inhibitors with favorable drug-like properties is described. A pervasive Ames liability in an analogous nitrogen-linked carboxamide series was obviated by replacement with a carbon-linked moiety. Initial efforts lacked on-target potency, likely due to strain induced between the hinge binding amide and solvent front heterocycle. Consideration of ground state and bound state energetics allowed rapid realization of improved solvent front substituents affording subnanomolar Syk potency and high kinome selectivity. These molecules were also devoid of mutagenicity risk as assessed via the Ames test using the TA97a Salmonella strain. PMID:27994755

Continuous engineering of nano-cocrystals for medical and energetic applications.

PubMed

Spitzer, D; Risse, B; Schnell, F; Pichot, V; Klaumünzer, M; Schaefer, M R

2014-10-10

Cocrystals, solid mixtures of different molecules on molecular scale, are supposed to be tailor made materials with improved employability compared to their pristine individual components in domains such as medicine and explosives. In medicine, cocrystals are obtained by crystallization of active pharmaceutical ingredients with precisely chosen coformers to design medicaments that demonstrate enhanced stability, high solubility, and therefore high bioavailability and optimized drug up-take. Nanoscaling may further advance these characteristica compared to their micronsized counterparts - because of a larger surface to volume ratio of nanoparticles. In the field of energetic materials, cocrystals offer the opportunity to design smart explosives, combining high reactivity with significantly reduced sensitivity, nowadays essential for a safe manipulation and handling. Furthermore, cocrystals are used in ferroelectrics, non-linear material response and electronic organics. However, state of the art batch processes produce low volume of cocrystals of variable quality and only have produced micronsized cocrystals so far, no nano-cocrystals. Here we demonstrate the continuous preparation of pharmaceutical and energetic micro- and nano-cocrystals using the Spray Flash Evaporation process. Our laboratory scale pilot plant continuously prepared up to 8 grams per hour of Caffeine/Oxalic acid 2:1, Caffeine/Glutaric acid 1:1, TNT/CL-20 1:1 and HMX/Cl-20 1:2 nano- and submicronsized cocrystals.

Continuous engineering of nano-cocrystals for medical and energetic applications

NASA Astrophysics Data System (ADS)

Spitzer, D.; Risse, B.; Schnell, F.; Pichot, V.; Klaumünzer, M.; Schaefer, M. R.

2014-10-01

Cocrystals, solid mixtures of different molecules on molecular scale, are supposed to be tailor made materials with improved employability compared to their pristine individual components in domains such as medicine and explosives. In medicine, cocrystals are obtained by crystallization of active pharmaceutical ingredients with precisely chosen coformers to design medicaments that demonstrate enhanced stability, high solubility, and therefore high bioavailability and optimized drug up-take. Nanoscaling may further advance these characteristica compared to their micronsized counterparts - because of a larger surface to volume ratio of nanoparticles. In the field of energetic materials, cocrystals offer the opportunity to design smart explosives, combining high reactivity with significantly reduced sensitivity, nowadays essential for a safe manipulation and handling. Furthermore, cocrystals are used in ferroelectrics, non-linear material response and electronic organics. However, state of the art batch processes produce low volume of cocrystals of variable quality and only have produced micronsized cocrystals so far, no nano-cocrystals. Here we demonstrate the continuous preparation of pharmaceutical and energetic micro- and nano-cocrystals using the Spray Flash Evaporation process. Our laboratory scale pilot plant continuously prepared up to 8 grams per hour of Caffeine/Oxalic acid 2:1, Caffeine/Glutaric acid 1:1, TNT/CL-20 1:1 and HMX/Cl-20 1:2 nano- and submicronsized cocrystals.

Molecular adsorption and multilayer growth of pentacene on Cu(100):Layer structure and energetics

NASA Astrophysics Data System (ADS)

Satta, M.; Iacobucci, S.; Larciprete, R.

2007-04-01

We used the partial charge tight binding method to perform a full structure optimization to determine equilibrium adsorption geometries, energetics, and local charge redistribution for molecular adsorption and multilayer growth of pentacene on Cu(100). We found that single molecule adsorption induces only a localized perturbation of the metal lattice which is limited to the topmost layers. At saturation coverage four stable topologies (Brick, Wave, Lines and Zigzag) were identified, all based on pentacene molecules lying flat on the metal surface and with the central phenyl ring adsorbed in top position. Only two (Brick and Wave) out of the four structures are able to sustain multilayer growth. In both cases, assembling beyond the second layer corresponds to a transition from the flat to a tilted geometry, in which the pentacenes adopt a face-plane-face arrangement leading to a herringbone structure. The energetics of the different structure are reported as a function of the molecular number density of the pentacene multilayer by calculating cohesive, stress, and electrostatic energies. The dominant tilted molecular orientation in the pentacene multilayer is in agreement with the average tilt angle of 65° between the molecular plane and the Cu surface derived by near edge x-ray absorption spectroscopy of a four monolayer pentacene film deposited on Cu(100).

Continuous engineering of nano-cocrystals for medical and energetic applications

PubMed Central

Spitzer, D.; Risse, B.; Schnell, F.; Pichot, V.; Klaumünzer, M.; Schaefer, M. R.

2014-01-01

Cocrystals, solid mixtures of different molecules on molecular scale, are supposed to be tailor made materials with improved employability compared to their pristine individual components in domains such as medicine and explosives. In medicine, cocrystals are obtained by crystallization of active pharmaceutical ingredients with precisely chosen coformers to design medicaments that demonstrate enhanced stability, high solubility, and therefore high bioavailability and optimized drug up-take. Nanoscaling may further advance these characteristica compared to their micronsized counterparts – because of a larger surface to volume ratio of nanoparticles. In the field of energetic materials, cocrystals offer the opportunity to design smart explosives, combining high reactivity with significantly reduced sensitivity, nowadays essential for a safe manipulation and handling. Furthermore, cocrystals are used in ferroelectrics, non-linear material response and electronic organics. However, state of the art batch processes produce low volume of cocrystals of variable quality and only have produced micronsized cocrystals so far, no nano-cocrystals. Here we demonstrate the continuous preparation of pharmaceutical and energetic micro- and nano-cocrystals using the Spray Flash Evaporation process. Our laboratory scale pilot plant continuously prepared up to 8 grams per hour of Caffeine/Oxalic acid 2:1, Caffeine/Glutaric acid 1:1, TNT/CL-20 1:1 and HMX/Cl-20 1:2 nano- and submicronsized cocrystals. PMID:25300652

Mini-conference on helicon plasma sources

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

Scime, E. E.; Keesee, A. M.; Boswell, R. W.

2008-05-15

The first two sessions of this mini-conference focused attention on two areas of helicon source research: The conditions for optimal helicon source performance and the origins of energetic electrons and ions in helicon source plasmas. The final mini-conference session reviewed novel applications of helicon sources, such as mixed plasma source systems and toroidal helicon sources. The session format was designed to stimulate debate and discussion, with considerable time available for extended discussion.

Ion acceleration enhanced by target ablation

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

Zhao, S.; State Key Laboratory of Nuclear Physics and Technology, and Key Lab of HEDPS, CAPT, Peking University, Beijing 100871; Institute of Radiation, Helmholtz-Zentrum Dresden-Rossendorf, 01314 Dresden

2015-07-15

Laser proton acceleration can be enhanced by using target ablation, due to the energetic electrons generated in the ablation preplasma. When the ablation pulse matches main pulse, the enhancement gets optimized because the electrons' energy density is highest. A scaling law between the ablation pulse and main pulse is confirmed by the simulation, showing that for given CPA pulse and target, proton energy improvement can be achieved several times by adjusting the target ablation.

Temperature dependence on plasma-induced damage and chemical reactions in GaN etching processes using chlorine plasma

NASA Astrophysics Data System (ADS)

Liu, Zecheng; Ishikawa, Kenji; Imamura, Masato; Tsutsumi, Takayoshi; Kondo, Hiroki; Oda, Osamu; Sekine, Makoto; Hori, Masaru

2018-06-01

Plasma-induced damage (PID) on GaN was optimally reduced by high-temperature chlorine plasma etching. Energetic ion bombardments primarily induced PID involving stoichiometry, surface roughness, and photoluminescence (PL) degradation. Chemical reactions under ultraviolet (UV) irradiation and chlorine radical exposure at temperatures higher than 400 °C can be controlled by taking into account the synergism of simultaneous photon and radical irradiations to effectively reduce PID.

An ab-initio study of the energetics and geometry of sulfide, sulfite and sulfate incorporation into apatite: The thermodynamic basis for using this system as an oxybarometer

NASA Astrophysics Data System (ADS)

Kim, Y.; Konecke, B.; Fiege, A.; Simon, A. C.; Becker, U.

2017-12-01

We use ab-initio calculations to investigate the energetics and geometry of incorporation of S with its oxidation states S6+, S4+, and S2- into the apatite end-members fluor-, chlor-, and hydroxylapatite, [Ca10(PO4)6(F,Cl,OH)2]. The reaction energy of the balanced equation indicates the stability of the modeled S-incorporated apatite relative to the host apatite, the source, and sink phases. One possible coupled substitution mechanism involves the replacement of La3+ + PO43- ↔ Ca2+ + SO42-. Our results show that the incorporation of SO42- into La- and Na-bearing apatite, Ca8NaLa(PO4)6(F,Cl,OH)2, is energetically favored over the incorporation into La- and Si-bearing apatite, Ca9La(PO4)5(SiO4)(F,Cl,OH)2. Co-incorporation of SO42- and SO32- is energetically favored when the lone pair electrons of SO32- face towards the anion column site, compared to facing away from it. Full or partial incorporation of S2- is favored on the column anion site in the form of [Ca10(PO4)6S] and [Ca20(PO4)12SX2)], where X = F, Cl, or OH. Upon full incorporation (i.e., replacing all column ions by sulfide ions), S2- is positioned in the anion column at z = 0.5 (half way between the mirror planes at z = 1/4 and z = 3/4) in the energy-optimized structure. The calculated energies for partial incorporation of S2- demonstrate that in an energy-optimized structure, S2- is displaced from the mirror plane at z = 1/4 or 3/4, by 1.0 to 1.6 Å, depending on the surrounding species (F-, Cl- or OH-); however, the probability for S2- to be incorporated into the apatite structure is highest for chlorapatite end-members. Our results describe energetically feasible incorporation mechanisms for all three oxidations states of S (S6+, S4+, S2-) in apatite, along with structural distortion and concurring electronic structure changes. These observations are consistent with recently published experimental results (Konecke et al. 2017) that demonstrate S6+, S4+ and S2- incorporation into apatite, where the ratio of S6+/∑S in apatite is controlled by oxygen fugacity (fO2). The new computational results coupled with published experimental data provide the basis for using S in apatite as a geochemical proxy to trace variations in oxygen fugacity of magmatic and magmatic-hydrothermal systems.

Integration and Optimization of Alternative Sources of Energy in a Remote Region

NASA Astrophysics Data System (ADS)

Berberi, Pellumb; Inodnorjani, Spiro; Aleti, Riza

2010-01-01

In a remote coastal region supply of energy from national grid is insufficient for a sustainable development. Integration and optimization of local alternative renewable energy sources is an optional solution of the problem. In this paper we have studied the energetic potential of local sources of renewable energy (water, solar, wind and biomass). A bottom-up energy system optimization model is proposed in order to support planning policies for promoting the use of renewable energy sources. A software, based on multiple factors and constrains analysis for optimization energy flow is proposed, which provides detailed information for exploitation each source of energy, power and heat generation, GHG emissions and end-use sectors. Economical analysis shows that with existing technologies both stand alone and regional facilities may be feasible. Improving specific legislation will foster investments from Central or Local Governments and also from individuals, private companies or small families. The study is carried on the frame work of a FP6 project "Integrated Renewable Energy System."

Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation

NASA Astrophysics Data System (ADS)

Schmitz, Gunnar; Christiansen, Ove

2018-06-01

We study how with means of Gaussian Process Regression (GPR) geometry optimizations, which rely on numerical gradients, can be accelerated. The GPR interpolates a local potential energy surface on which the structure is optimized. It is found to be efficient to combine results on a low computational level (HF or MP2) with the GPR-calculated gradient of the difference between the low level method and the target method, which is a variant of explicitly correlated Coupled Cluster Singles and Doubles with perturbative Triples correction CCSD(F12*)(T) in this study. Overall convergence is achieved if both the potential and the geometry are converged. Compared to numerical gradient-based algorithms, the number of required single point calculations is reduced. Although introducing an error due to the interpolation, the optimized structures are sufficiently close to the minimum of the target level of theory meaning that the reference and predicted minimum only vary energetically in the μEh regime.

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.

Optimal ciliary beating patterns

NASA Astrophysics Data System (ADS)

Vilfan, Andrej; Osterman, Natan

2011-11-01

We introduce a measure for energetic efficiency of single or collective biological cilia. We define the efficiency of a single cilium as Q2 / P , where Q is the volume flow rate of the pumped fluid and P is the dissipated power. For ciliary arrays, we define it as (ρQ) 2 / (ρP) , with ρ denoting the surface density of cilia. We then numerically determine the optimal beating patterns according to this criterion. For a single cilium optimization leads to curly, somewhat counterintuitive patterns. But when looking at a densely ciliated surface, the optimal patterns become remarkably similar to what is observed in microorganisms like Paramecium. The optimal beating pattern then consists of a fast effective stroke and a slow sweeping recovery stroke. Metachronal waves lead to a significantly higher efficiency than synchronous beating. Efficiency also increases with an increasing density of cilia up to the point where crowding becomes a problem. We finally relate the pumping efficiency of cilia to the swimming efficiency of a spherical microorganism and show that the experimentally estimated efficiency of Paramecium is surprisingly close to the theoretically possible optimum.

Adiabatic quantum optimization for associative memory recall

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

Seddiqi, Hadayat; Humble, Travis S.

Hopfield networks are a variant of associative memory that recall patterns stored in the couplings of an Ising model. Stored memories are conventionally accessed as fixed points in the network dynamics that correspond to energetic minima of the spin state. We show that memories stored in a Hopfield network may also be recalled by energy minimization using adiabatic quantum optimization (AQO). Numerical simulations of the underlying quantum dynamics allow us to quantify AQO recall accuracy with respect to the number of stored memories and noise in the input key. We investigate AQO performance with respect to how memories are storedmore » in the Ising model according to different learning rules. Our results demonstrate that AQO recall accuracy varies strongly with learning rule, a behavior that is attributed to differences in energy landscapes. Consequently, learning rules offer a family of methods for programming adiabatic quantum optimization that we expect to be useful for characterizing AQO performance.« less

Adiabatic Quantum Optimization for Associative Memory Recall

NASA Astrophysics Data System (ADS)

Seddiqi, Hadayat; Humble, Travis

2014-12-01

Hopfield networks are a variant of associative memory that recall patterns stored in the couplings of an Ising model. Stored memories are conventionally accessed as fixed points in the network dynamics that correspond to energetic minima of the spin state. We show that memories stored in a Hopfield network may also be recalled by energy minimization using adiabatic quantum optimization (AQO). Numerical simulations of the underlying quantum dynamics allow us to quantify AQO recall accuracy with respect to the number of stored memories and noise in the input key. We investigate AQO performance with respect to how memories are stored in the Ising model according to different learning rules. Our results demonstrate that AQO recall accuracy varies strongly with learning rule, a behavior that is attributed to differences in energy landscapes. Consequently, learning rules offer a family of methods for programming adiabatic quantum optimization that we expect to be useful for characterizing AQO performance.

Adiabatic quantum optimization for associative memory recall

DOE PAGES

Seddiqi, Hadayat; Humble, Travis S.

2014-12-22

Hopfield networks are a variant of associative memory that recall patterns stored in the couplings of an Ising model. Stored memories are conventionally accessed as fixed points in the network dynamics that correspond to energetic minima of the spin state. We show that memories stored in a Hopfield network may also be recalled by energy minimization using adiabatic quantum optimization (AQO). Numerical simulations of the underlying quantum dynamics allow us to quantify AQO recall accuracy with respect to the number of stored memories and noise in the input key. We investigate AQO performance with respect to how memories are storedmore » in the Ising model according to different learning rules. Our results demonstrate that AQO recall accuracy varies strongly with learning rule, a behavior that is attributed to differences in energy landscapes. Consequently, learning rules offer a family of methods for programming adiabatic quantum optimization that we expect to be useful for characterizing AQO performance.« less

Gait strategy changes with acceleration to accommodate the biomechanical constraint on push-off propulsion.

PubMed

Oh, Keonyoung; Baek, Juhyun; Park, Sukyung

2012-11-15

To maintain steady and level walking, push-off propulsion during the double support phase compensates for the energy loss through heel strike collisions in an energetically optimal manner. However, a large portion of daily gait activities also contains transient gait responses, such as acceleration or deceleration, during which the observed dominance of the push-off work or the energy optimality may not hold. In this study, we examined whether the push-off propulsion during the double support phase served as a major energy source for gait acceleration, and we also studied the energetic optimality of accelerated gait using a simple bipedal walking model. Seven healthy young subjects participated in the over-ground walking experiments. The subjects walked at four different constant gait speeds ranging from a self-selected speed to a maximum gait speed, and then they accelerated their gait from zero to the maximum gait speed using a self-selected acceleration ratio. We measured the ground reaction force (GRF) of three consecutive steps and the corresponding leg configuration using force platforms and an optical marker system, respectively, and we compared the mechanical work performed by the GRF during each single and double support phase. In contrast to the model prediction of an increase in the push-off propulsion that is proportional to the acceleration and minimizes the mechanical energy cost, the push-off propulsion was slightly increased, and a significant increase in the mechanical work during the single support phase was observed. The results suggest that gait acceleration occurs while accommodating a feasible push-off propulsion constraint. Copyright © 2012 Elsevier Ltd. All rights reserved.

Global parameter optimization of a Mather-type plasma focus in the framework of the Gratton-Vargas two-dimensional snowplow model

NASA Astrophysics Data System (ADS)

Auluck, S. K. H.

2014-12-01

Dense plasma focus (DPF) is known to produce highly energetic ions, electrons and plasma environment which can be used for breeding short-lived isotopes, plasma nanotechnology and other material processing applications. Commercial utilization of DPF in such areas would need a design tool that can be deployed in an automatic search for the best possible device configuration for a given application. The recently revisited (Auluck 2013 Phys. Plasmas 20 112501) Gratton-Vargas (GV) two-dimensional analytical snowplow model of plasma focus provides a numerical formula for dynamic inductance of a Mather-type plasma focus fitted to thousands of automated computations, which enables the construction of such a design tool. This inductance formula is utilized in the present work to explore global optimization, based on first-principles optimality criteria, in a four-dimensional parameter-subspace of the zero-resistance GV model. The optimization process is shown to reproduce the empirically observed constancy of the drive parameter over eight decades in capacitor bank energy. The optimized geometry of plasma focus normalized to the anode radius is shown to be independent of voltage, while the optimized anode radius is shown to be related to capacitor bank inductance.

Neurodegeneration from mitochondrial insufficiency: nutrients, stem cells, growth factors, and prospects for brain rebuilding using integrative management.

PubMed

Kidd, Parris M

2005-12-01

Degenerative brain disorders (neurodegeneration) can be frustrating for both conventional and alternative practitioners. A more comprehensive, integrative approach is urgently needed. One emerging focus for intervention is brain energetics. Specifically, mitochondrial insufficiency contributes to the etiopathology of many such disorders. Electron leakages inherent to mitochondrial energetics generate reactive oxygen free radical species that may place the ultimate limit on lifespan. Exogenous toxins, such as mercury and other environmental contaminants, exacerbate mitochondrial electron leakage, hastening their demise and that of their host cells. Studies of the brain in Alzheimer's and other dementias, Down syndrome, stroke, Parkinson's disease, multiple sclerosis, amyotrophic lateral sclerosis, Huntington's disease, Friedreich's ataxia, aging, and constitutive disorders demonstrate impairments of the mitochondrial citric acid cycle and oxidative phosphorylation (OXPHOS) enzymes. Imaging or metabolic assays frequently reveal energetic insufficiency and depleted energy reserve in brain tissue in situ. Orthomolecular nutrients involved in mitochondrial metabolism provide clinical benefit. Among these are the essential minerals and the B vitamin group; vitamins E and K; and the antioxidant and energetic cofactors alpha-lipoic acid (ALA), ubiquinone (coenzyme Q10; CoQ10), and nicotinamide adenine dinucleotide, reduced (NADH). Recent advances in the area of stem cells and growth factors encourage optimism regarding brain regeneration. The trophic nutrients acetyl L-carnitine (ALCAR), glycerophosphocholine (GPC), and phosphatidylserine (PS) provide mitochondrial support and conserve growth factor receptors; all three improved cognition in double-blind trials. The omega-3 fatty acid docosahexaenoic acid (DHA) is enzymatically combined with GPC and PS to form membrane phospholipids for nerve cell expansion. Practical recommendations are presented for integrating these safe and well-tolerated orthomolecular nutrients into a comprehensive dietary supplementation program for brain vitality and productive lifespan.

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.

Biological optimization, the Goldilocks principle, and how much is lagom in the preimplantation embryo.

PubMed

Leese, Henry J; Guerif, Fabrice; Allgar, Victoria; Brison, Daniel R; Lundin, Kersti; Sturmey, Roger G

2016-09-01

The quiet embryo hypothesis postulates that early embryo viability is associated with a relatively low metabolism (Leese, 2002 BioEssays 24: 845-849). This proposal is re-visited here using retrospective and prospective data on the metabolic activity and kinetics of preimplantation development alongside the concept that an optimal range of such indices and of energetic efficiency influences embryogenesis. It is concluded that these considerations may be rationalized by proposing the existence of a "Goldilocks zone," or as it is known in Sweden, of lagom-meaning "just the right amount"-within which embryos with maximum developmental potential can be categorized. Mol. Reprod. Dev. 83: 748-754, 2016 © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Optimizing implosion yields using rugby-shaped hohlraums

NASA Astrophysics Data System (ADS)

Park, Hye-Sook; Robey, H.; Amendt, P.; Philippe, F.; Casner, A.; Caillaud, T.; Bourgade, J.-L.; Landoas, O.; Li, C. K.; Petrasso, R.; Seguin, F.; Rosenberg, M.; Glebov, V. Yu.

2009-11-01

We present the first experimental results on optimizing capsule implosion experiments by using rugby-shaped hohlraums [1] on the Omega laser, University of Rochester. This campaign compared D2-filled capsule performance between standard cylindrical Au hohlraums and rugby-shaped hohlraums for demonstrating the energetics advantages of the rugby geometry. Not only did the rugby-shaped hohlraums show nearly 20% more x-ray drive energy over the cylindrical hohlraums, but also the high-performance design of the capsules provided nearly 20 times more DD neutrons than in any previous Omega hohlraum campaigns, thereby enabling use of neutron temporal diagnostics. Comparison with simulations on neutron burn histories, x-ray core imaging, backscattered laser light and radiation temperature are presented. [1] P. Amendt et al., Phys. Plasmas 15, 012702 (2008)

Multi-Criteria Optimization of Regulation in Metabolic Networks

PubMed Central

Higuera, Clara; Villaverde, Alejandro F.; Banga, Julio R.; Ross, John; Morán, Federico

2012-01-01

Determining the regulation of metabolic networks at genome scale is a hard task. It has been hypothesized that biochemical pathways and metabolic networks might have undergone an evolutionary process of optimization with respect to several criteria over time. In this contribution, a multi-criteria approach has been used to optimize parameters for the allosteric regulation of enzymes in a model of a metabolic substrate-cycle. This has been carried out by calculating the Pareto set of optimal solutions according to two objectives: the proper direction of flux in a metabolic cycle and the energetic cost of applying the set of parameters. Different Pareto fronts have been calculated for eight different “environments” (specific time courses of end product concentrations). For each resulting front the so-called knee point is identified, which can be considered a preferred trade-off solution. Interestingly, the optimal control parameters corresponding to each of these points also lead to optimal behaviour in all the other environments. By calculating the average of the different parameter sets for the knee solutions more frequently found, a final and optimal consensus set of parameters can be obtained, which is an indication on the existence of a universal regulation mechanism for this system.The implications from such a universal regulatory switch are discussed in the framework of large metabolic networks. PMID:22848435

Stretching Your Energetic Budget: How Tendon Compliance Affects the Metabolic Cost of Running

PubMed Central

Uchida, Thomas K.; Hicks, Jennifer L.; Dembia, Christopher L.; Delp, Scott L.

2016-01-01

Muscles attach to bones via tendons that stretch and recoil, affecting muscle force generation and metabolic energy consumption. In this study, we investigated the effect of tendon compliance on the metabolic cost of running using a full-body musculoskeletal model with a detailed model of muscle energetics. We performed muscle-driven simulations of running at 2–5 m/s with tendon force–strain curves that produced between 1 and 10% strain when the muscles were developing maximum isometric force. We computed the average metabolic power consumed by each muscle when running at each speed and with each tendon compliance. Average whole-body metabolic power consumption increased as running speed increased, regardless of tendon compliance, and was lowest at each speed when tendon strain reached 2–3% as muscles were developing maximum isometric force. When running at 2 m/s, the soleus muscle consumed less metabolic power at high tendon compliance because the strain of the tendon allowed the muscle fibers to operate nearly isometrically during stance. In contrast, the medial and lateral gastrocnemii consumed less metabolic power at low tendon compliance because less compliant tendons allowed the muscle fibers to operate closer to their optimal lengths during stance. The software and simulations used in this study are freely available at simtk.org and enable examination of muscle energetics with unprecedented detail. PMID:26930416

Experimental model of a wind energy conversion system

NASA Astrophysics Data System (ADS)

Vasar, C.; Rat, C. L.; Prostean, O.

2018-01-01

The renewable energy domain represents an important issue for the sustainable development of the mankind in the actual context of increasing demand for energy along with the increasing pollution that affect the environment. A significant quota of the clean energy is represented by the wind energy. As a consequence, the developing of wind energy conversion systems (WECS) in order to achieve high energetic performances (efficiency, stability, availability, competitive cost etc) represents a topic of permanent actuality. Testing and developing of an optimized control strategy for a WECS direct implemented on a real energetic site is quite difficult and not cost efficient. Thus a more convenient solution consists in a flexible laboratory setup which requires an experimental model of a WECS. Such approach would allow the simulation of various real conditions very similar with existing energetic sites. This paper presents a grid-connected wind turbine emulator. The wind turbine is implemented through a real-time Hardware-in-the-Loop (HIL) emulator, which will be analyzed extensively in the paper. The HIL system uses software implemented in the LabVIEW programming environment to control an ABB ACS800 electric drive. ACS800 has the task of driving an induction machine coupled to a permanent magnet synchronous generator. The power obtained from the synchronous generator is rectified, filtered and sent to the main grid through a controlled inverter. The control strategy is implemented on a NI CompactRIO (cRIO) platform.

Energetics of muscle contraction: the whole is less than the sum of its parts

NASA Technical Reports Server (NTRS)

Kushmerick, M. J.; Conley, K. E.

2002-01-01

Understanding muscle energetics is a problem in optimizing supply of ATP to the demands of ATPases. The complexity of reactions and their fluxes to achieve this balance is greatly reduced by recognizing constraints imposed by the integration of common metabolites at fixed stoichiometry among modular units. ATPase is driven externally. Oxidative phosphorylation and glycogenolysis are the suppliers. We focus on their regulation which involves different controls, but reduces to two principles that enable facile experimental analysis of the supply and demand fluxes. The ratio of concentration of phosphocreatine (PCr) to ATP, not their individual values, sets the range of achievable concentrations of ADP in resting and active muscle (at fixed pH) in different cell types. This principle defines the fraction of available flux of oxidative phosphorylation utilized (at fixed enzyme activities). Then the kinetics of PCr recovery defines the kinetics of oxygen supply and substrate utilization. The second principle is the constancy of PCr and H(+) (lactate) production by glycogenolysis due to the coupling of ATPase and glycolysis. This principle enables glycogenolytic flux to be measured from intracellular proton loads. Further simplification occurs because the magnitude of the interacting fluxes and metabolite concentrations are specified within narrow limits when both the resting and active fluxes are quantified. Thus there is a small set of rules for assessing and understanding the thermodynamics and kinetics of muscle energetics.

Influence of the quantum dot geometry on p -shell transitions in differently charged quantum dots

NASA Astrophysics Data System (ADS)

Holtkemper, M.; Reiter, D. E.; Kuhn, T.

2018-02-01

Absorption spectra of neutral, negatively, and positively charged semiconductor quantum dots are studied theoretically. We provide an overview of the main energetic structure around the p -shell transitions, including the influence of nearby nominally dark states. Based on the envelope function approximation, we treat the four-band Luttinger theory as well as the direct and short-range exchange Coulomb interactions within a configuration interaction approach. The quantum dot confinement is approximated by an anisotropic harmonic potential. We present a detailed investigation of state mixing and correlations mediated by the individual interactions. Differences and similarities between the differently charged quantum dots are highlighted. Especially large differences between negatively and positively charged quantum dots become evident. We present a visualization of energetic shifts and state mixtures due to changes in size, in-plane asymmetry, and aspect ratio. Thereby we provide a better understanding of the experimentally hard to access question of quantum dot geometry effects. Our findings show a method to determine the in-plane asymmetry from photoluminescence excitation spectra. Furthermore, we supply basic knowledge for tailoring the strength of certain state mixtures or the energetic order of particular excited states via changes of the shape of the quantum dot. Such knowledge builds the basis to find the optimal QD geometry for possible applications and experiments using excited states.

Characteristics of the Energetic Igniters Through Integrating B/Ti Nano-Multilayers on TaN Film Bridge.

PubMed

Yan, YiChao; Shi, Wei; Jiang, HongChuan; Cai, XianYao; Deng, XinWu; Xiong, Jie; Zhang, WanLi

2015-12-01

The energetic igniters through integrating B/Ti nano-multilayers on tantalum nitride (TaN) ignition bridge are designed and fabricated. The X-ray diffraction (XRD) and temperature coefficient of resistance (TCR) results show that nitrogen content has a great influence on the crystalline structure and TCR. TaN films under nitrogen ratio of 0.99 % exhibit a near-zero TCR value of approximately 10 ppm/°C. The scanning electron microscopy demonstrates that the layered structure of the B/Ti multilayer films is clearly visible with sharp and smooth interfaces. The electrical explosion characteristics employing a capacitor discharge firing set at the optimized charging voltage of 45 V reveal an excellent explosion performance by (B/Ti) n /TaN integration film bridge with small ignition delay time, high explosion temperature, much more bright flash of light, and much large quantities of the ejected product particles than TaN film bridge.

Solar Sentinels: Report of the Science and Technology Definition Team

NASA Technical Reports Server (NTRS)

2006-01-01

The goal of NASA s Living With a Star (LWS) program is to develop the scientific understanding necessary to effectively address those aspects of the connected Sun Earth system that directly affect life and society. Along with the other elements of LWS, Solar Sentinels aims to discover, understand, and model the heliospheric initiation, propagation, and solar connection of those energetic phenomena that adversely affect space exploration and life and society here on Earth. The Solar Sentinels mission will address the following questions: (1) How, where, and under what circumstances are solar energetic particles (SEPs) accelerated to high energies and how do they propagate through the heliosphere? And (2) How are solar wind structures associated with these SEPs, like CMEs, shocks, and high-speed streams, initiated, propagate, evolve, and interact in the inner heliosphere? The Sentinels STDT recommends implementing this mission in two portions, one optimized for inner heliospheric in-situ measurements and the other for solar remote observations. Sentinels will greatly enhance the overall LWS science return.

Insulin resistance and white adipose tissue inflammation are uncoupled in energetically challenged Fsp27-deficient mice

PubMed Central

Zhou, Linkang; Park, Shi-Young; Xu, Li; Xia, Xiayu; Ye, Jing; Su, Lu; Jeong, Kyeong-Hoon; Hur, Jang Ho; Oh, Hyunhee; Tamori, Yoshikazu; Zingaretti, Cristina M.; Cinti, Saverio; Argente, Jesús; Yu, Miao; Wu, Lizhen; Ju, Shenghong; Guan, Feifei; Yang, Hongyuan; Choi, Cheol Soo; Savage, David B.; Li, Peng

2015-01-01

Fsp27 is a lipid droplet-associated protein almost exclusively expressed in adipocytes where it facilitates unilocular lipid droplet formation. In mice, Fsp27 deficiency is associated with increased basal lipolysis, ‘browning’ of white fat and a healthy metabolic profile, whereas a patient with congenital CIDEC deficiency manifested an adverse lipodystrophic phenotype. Here we reconcile these data by showing that exposing Fsp27-null mice to a substantial energetic stress by crossing them with ob/ob mice or BATless mice, or feeding them a high-fat diet, results in hepatic steatosis and insulin resistance. We also observe a striking reduction in adipose inflammation and increase in adiponectin levels in all three models. This appears to reflect reduced activation of the inflammasome and less adipocyte death. These findings highlight the importance of Fsp27 in facilitating optimal energy storage in adipocytes and represent a rare example where adipose inflammation and hepatic insulin resistance are disassociated. PMID:25565658

Balancing energy and entropy: A minimalist model for the characterization of protein folding landscapes

PubMed Central

Das, Payel; Matysiak, Silvina; Clementi, Cecilia

2005-01-01

Coarse-grained models have been extremely valuable in promoting our understanding of protein folding. However, the quantitative accuracy of existing simplified models is strongly hindered either from the complete removal of frustration (as in the widely used Gō-like models) or from the compromise with the minimal frustration principle and/or realistic protein geometry (as in the simple on-lattice models). We present a coarse-grained model that “naturally” incorporates sequence details and energetic frustration into an overall minimally frustrated folding landscape. The model is coupled with an optimization procedure to design the parameters of the protein Hamiltonian to fold into a desired native structure. The application to the study of src-Src homology 3 domain shows that this coarse-grained model contains the main physical-chemical ingredients that are responsible for shaping the folding landscape of this protein. The results illustrate the importance of nonnative interactions and energetic heterogeneity for a quantitative characterization of folding mechanisms. PMID:16006532

Spatial structure and electronic spectrum of TiSi{/n -} clusters ( n = 6-18)

NASA Astrophysics Data System (ADS)

Borshch, N. A.; Pereslavtseva, N. S.; Kurganskii, S. I.

2014-10-01

Results from optimizing the spatial structure and calculated electronic spectra of anion clusters TiSi{/n -} ( n = 6-18) are presented. Calculations are performed within the density functional theory. Spatial structures of clusters detected experimentally are established by comparing the calculated and experimental data. It is shown that prismatic and fullerene-like structures are the ones most energetically favorable for clusters TiSi{/n -}. It is concluded that these structures are basic when building clusters with close numbers of silicon atoms.

Optimal propulsive flapping in Stokes flows.

PubMed

Was, Loïc; Lauga, Eric

2014-03-01

Swimming fish and flying insects use the flapping of fins and wings to generate thrust. In contrast, microscopic organisms typically deform their appendages in a wavelike fashion. Since a flapping motion with two degrees of freedom is able, in theory, to produce net forces from a time-periodic actuation at all Reynolds numbers, we compute in this paper the optimal flapping kinematics of a rigid spheroid in a Stokes flow. The hydrodynamics for the force generation and energetics of the flapping motion is solved exactly. We then compute analytically the gradient of a flapping efficiency in the space of all flapping gaits and employ it to derive numerically the optimal flapping kinematics as a function of the shape of the flapper and the amplitude of the motion. The kinematics of optimal flapping are observed to depend weakly on the flapper shape and are very similar to the figure-eight motion observed in the motion of insect wings. Our results suggest that flapping could be a exploited experimentally as a propulsion mechanism valid across the whole range of Reynolds numbers.

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.

Optimization of plasma amplifiers

DOE PAGES

Sadler, James D.; Trines, Raoul M. G. M.; Tabak, Max; ...

2017-05-24

Here, plasma amplifiers offer a route to side-step limitations on chirped pulse amplification and generate laser pulses at the power frontier. They compress long pulses by transferring energy to a shorter pulse via the Raman or Brillouin instabilities. We present an extensive kinetic numerical study of the three-dimensional parameter space for the Raman case. Further particle-in-cell simulations find the optimal seed pulse parameters for experimentally relevant constraints. The high-efficiency self-similar behavior is observed only for seeds shorter than the linear Raman growth time. A test case similar to an upcoming experiment at the Laboratory for Laser Energetics is found tomore » maintain good transverse coherence and high-energy efficiency. Effective compression of a 10kJ, nanosecond-long driver pulse is also demonstrated in a 15-cm-long amplifier.« less

Optimization of plasma amplifiers

NASA Astrophysics Data System (ADS)

Sadler, James D.; Trines, Raoul M. Â. G. Â. M.; Tabak, Max; Haberberger, Dan; Froula, Dustin H.; Davies, Andrew S.; Bucht, Sara; Silva, Luís O.; Alves, E. Paulo; Fiúza, Frederico; Ceurvorst, Luke; Ratan, Naren; Kasim, Muhammad F.; Bingham, Robert; Norreys, Peter A.

2017-05-01

Plasma amplifiers offer a route to side-step limitations on chirped pulse amplification and generate laser pulses at the power frontier. They compress long pulses by transferring energy to a shorter pulse via the Raman or Brillouin instabilities. We present an extensive kinetic numerical study of the three-dimensional parameter space for the Raman case. Further particle-in-cell simulations find the optimal seed pulse parameters for experimentally relevant constraints. The high-efficiency self-similar behavior is observed only for seeds shorter than the linear Raman growth time. A test case similar to an upcoming experiment at the Laboratory for Laser Energetics is found to maintain good transverse coherence and high-energy efficiency. Effective compression of a 10 kJ , nanosecond-long driver pulse is also demonstrated in a 15-cm-long amplifier.

Conformational Heterogeneity of Unbound Proteins Enhances Recognition in Protein-Protein Encounters.

PubMed

Pallara, Chiara; Rueda, Manuel; Abagyan, Ruben; Fernández-Recio, Juan

2016-07-12

To understand cellular processes at the molecular level we need to improve our knowledge of protein-protein interactions, from a structural, mechanistic, and energetic point of view. Current theoretical studies and computational docking simulations show that protein dynamics plays a key role in protein association and support the need for including protein flexibility in modeling protein interactions. Assuming the conformational selection binding mechanism, in which the unbound state can sample bound conformers, one possible strategy to include flexibility in docking predictions would be the use of conformational ensembles originated from unbound protein structures. Here we present an exhaustive computational study about the use of precomputed unbound ensembles in the context of protein docking, performed on a set of 124 cases of the Protein-Protein Docking Benchmark 3.0. Conformational ensembles were generated by conformational optimization and refinement with MODELLER and by short molecular dynamics trajectories with AMBER. We identified those conformers providing optimal binding and investigated the role of protein conformational heterogeneity in protein-protein recognition. Our results show that a restricted conformational refinement can generate conformers with better binding properties and improve docking encounters in medium-flexible cases. For more flexible cases, a more extended conformational sampling based on Normal Mode Analysis was proven helpful. We found that successful conformers provide better energetic complementarity to the docking partners, which is compatible with recent views of binding association. In addition to the mechanistic considerations, these findings could be exploited for practical docking predictions of improved efficiency.

Action Potential Energy Efficiency Varies Among Neuron Types in Vertebrates and Invertebrates

PubMed Central

Sengupta, Biswa; Stemmler, Martin; Laughlin, Simon B.; Niven, Jeremy E.

2010-01-01

The initiation and propagation of action potentials (APs) places high demands on the energetic resources of neural tissue. Each AP forces ATP-driven ion pumps to work harder to restore the ionic concentration gradients, thus consuming more energy. Here, we ask whether the ionic currents underlying the AP can be predicted theoretically from the principle of minimum energy consumption. A long-held supposition that APs are energetically wasteful, based on theoretical analysis of the squid giant axon AP, has recently been overturned by studies that measured the currents contributing to the AP in several mammalian neurons. In the single compartment models studied here, AP energy consumption varies greatly among vertebrate and invertebrate neurons, with several mammalian neuron models using close to the capacitive minimum of energy needed. Strikingly, energy consumption can increase by more than ten-fold simply by changing the overlap of the Na+ and K+ currents during the AP without changing the APs shape. As a consequence, the height and width of the AP are poor predictors of energy consumption. In the Hodgkin–Huxley model of the squid axon, optimizing the kinetics or number of Na+ and K+ channels can whittle down the number of ATP molecules needed for each AP by a factor of four. In contrast to the squid AP, the temporal profile of the currents underlying APs of some mammalian neurons are nearly perfectly matched to the optimized properties of ionic conductances so as to minimize the ATP cost. PMID:20617202

Beam energy considerations for gold nano-particle enhanced radiation treatment.

PubMed

Van den Heuvel, F; Locquet, Jean-Pierre; Nuyts, S

2010-08-21

A novel approach using nano-technology enhanced radiation modalities is investigated. The proposed methodology uses antibodies labeled with organically inert metals with a high atomic number. Irradiation using photons with energies in the kilo-electron volt (keV) range shows an increase in dose due to a combination of an increase in photo-electric interactions and a pronounced generation of Auger and/or Coster-Krönig (A-CK) electrons. The dependence of the dose deposition on various factors is investigated using Monte Carlo simulation models. The factors investigated include agent concentration, spectral dependence looking at mono-energetic sources as well as classical bremsstrahlung sources. The optimization of the energy spectrum is performed in terms of physical dose enhancement as well as the dose deposited by Auger and/or Coster-Krönig electrons and their biological effectiveness. A quasi-linear dependence on concentration and an exponential decrease within the target medium is observed. The maximal dose enhancement is dependent on the position of the target in the beam. Apart from irradiation with low-photon energies (10-20 keV) there is no added benefit from the increase in generation of Auger electrons. Interestingly, a regular 110 kVp bremsstrahlung spectrum shows a comparable enhancement in comparison with the optimized mono-energetic sources. In conclusion we find that the use of enhanced nano-particles shows promise to be implemented quite easily in regular clinics on a physical level due to the advantageous properties in classical beams.

Beam energy considerations for gold nano-particle enhanced radiation treatment

NASA Astrophysics Data System (ADS)

Van den Heuvel, F.; Locquet, Jean-Pierre; Nuyts, S.

2010-08-01

A novel approach using nano-technology enhanced radiation modalities is investigated. The proposed methodology uses antibodies labeled with organically inert metals with a high atomic number. Irradiation using photons with energies in the kilo-electron volt (keV) range shows an increase in dose due to a combination of an increase in photo-electric interactions and a pronounced generation of Auger and/or Coster-Krönig (A-CK) electrons. The dependence of the dose deposition on various factors is investigated using Monte Carlo simulation models. The factors investigated include agent concentration, spectral dependence looking at mono-energetic sources as well as classical bremsstrahlung sources. The optimization of the energy spectrum is performed in terms of physical dose enhancement as well as the dose deposited by Auger and/or Coster-Krönig electrons and their biological effectiveness. A quasi-linear dependence on concentration and an exponential decrease within the target medium is observed. The maximal dose enhancement is dependent on the position of the target in the beam. Apart from irradiation with low-photon energies (10-20 keV) there is no added benefit from the increase in generation of Auger electrons. Interestingly, a regular 110 kVp bremsstrahlung spectrum shows a comparable enhancement in comparison with the optimized mono-energetic sources. In conclusion we find that the use of enhanced nano-particles shows promise to be implemented quite easily in regular clinics on a physical level due to the advantageous properties in classical beams.

Action potential energy efficiency varies among neuron types in vertebrates and invertebrates.

PubMed

Sengupta, Biswa; Stemmler, Martin; Laughlin, Simon B; Niven, Jeremy E

2010-07-01

The initiation and propagation of action potentials (APs) places high demands on the energetic resources of neural tissue. Each AP forces ATP-driven ion pumps to work harder to restore the ionic concentration gradients, thus consuming more energy. Here, we ask whether the ionic currents underlying the AP can be predicted theoretically from the principle of minimum energy consumption. A long-held supposition that APs are energetically wasteful, based on theoretical analysis of the squid giant axon AP, has recently been overturned by studies that measured the currents contributing to the AP in several mammalian neurons. In the single compartment models studied here, AP energy consumption varies greatly among vertebrate and invertebrate neurons, with several mammalian neuron models using close to the capacitive minimum of energy needed. Strikingly, energy consumption can increase by more than ten-fold simply by changing the overlap of the Na(+) and K(+) currents during the AP without changing the APs shape. As a consequence, the height and width of the AP are poor predictors of energy consumption. In the Hodgkin-Huxley model of the squid axon, optimizing the kinetics or number of Na(+) and K(+) channels can whittle down the number of ATP molecules needed for each AP by a factor of four. In contrast to the squid AP, the temporal profile of the currents underlying APs of some mammalian neurons are nearly perfectly matched to the optimized properties of ionic conductances so as to minimize the ATP cost.

OVERVIEW OF MONO-ENERGETIC GAMMA-RAY SOURCES & APPLICATIONS

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

Hartemann, F V; Albert, F; Anderson, G G

2010-05-18

Recent progress in accelerator physics and laser technology have enabled the development of a new class of tunable gamma-ray light sources based on Compton scattering between a high-brightness, relativistic electron beam and a high intensity laser pulse produced via chirped-pulse amplification (CPA). A precision, tunable Mono-Energetic Gamma-ray (MEGa-ray) source driven by a compact, high-gradient X-band linac is currently under development and construction at LLNL. High-brightness, relativistic electron bunches produced by an X-band linac designed in collaboration with SLAC NAL will interact with a Joule-class, 10 ps, diode-pumped CPA laser pulse to generate tunable {gamma}-rays in the 0.5-2.5 MeV photon energymore » range via Compton scattering. This MEGa-ray source will be used to excite nuclear resonance fluorescence in various isotopes. Applications include homeland security, stockpile science and surveillance, nuclear fuel assay, and waste imaging and assay. The source design, key parameters, and current status are presented, along with important applications, including nuclear resonance fluorescence. In conclusion, we have optimized the design of a high brightness Compton scattering gamma-ray source, specifically designed for NRF applications. Two different parameters sets have been considered: one where the number of photons scattered in a single shot reaches approximately 7.5 x 10{sup 8}, with a focal spot size around 8 {micro}m; in the second set, the spectral brightness is optimized by using a 20 {micro}m spot size, with 0.2% relative bandwidth.« less

Fluid dynamic analysis of a continuous stirred tank reactor for technical optimization of wastewater digestion.

PubMed

Hurtado, F J; Kaiser, A S; Zamora, B

2015-03-15

Continuous stirred tank reactors (CSTR) are widely used in wastewater treatment plants to reduce the organic matter and microorganism present in sludge by anaerobic digestion. The present study carries out a numerical analysis of the fluid dynamic behaviour of a CSTR in order to optimize the process energetically. The characterization of the sludge flow inside the digester tank, the residence time distribution and the active volume of the reactor under different criteria are determined. The effects of design and power of the mixing system on the active volume of the CSTR are analyzed. The numerical model is solved under non-steady conditions by examining the evolution of the flow during the stop and restart of the mixing system. An intermittent regime of the mixing system, which kept the active volume between 94% and 99%, is achieved. The results obtained can lead to the eventual energy optimization of the mixing system of the CSTR. Copyright © 2014 Elsevier Ltd. All rights reserved.

Investigation and optimization of performance of nano-scale Stirling refrigerator using working fluid as Maxwell-Boltzmann gases

NASA Astrophysics Data System (ADS)

Ahmadi, Mohammad H.; Amin Nabakhteh, Mohammad; Ahmadi, Mohammad-Ali; Pourfayaz, Fathollah; Bidi, Mokhtar

2017-10-01

The motivation behind this work is to explore a nanoscale irreversible Stirling refrigerator with respect to size impacts and shows two novel thermo-ecological criteria. Two distinct strategies were suggested in the optimization process and the consequences of every strategy were examined independently. In the primary strategy, with the purpose of maximizing the energetic sustainability index and modified the ecological coefficient of performance (MECOP) and minimizing the dimensionless Ecological function, a multi-objective optimization algorithm (MOEA) was used. In the second strategy, with the purpose of maximizing the ECOP and MECOP and minimizing the dimensionless Ecological function, a MOEA was used. To conclude the final solution from each strategy, three proficient decision makers were utilized. Additionally, to quantify the deviation of the results gained from each decision makers, two different statistical error indexes were employed. Finally, based on the comparison between the results achieved from proposed scenarios reveals that by maximizing the MECOP the maximum values of ESI, ECOP, and a minimum of ecfare achieved.

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.

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

PubMed

Walsh, Michael; Gullett, Brian; Walsh, Marianne; Bigl, Matthew; Aurell, Johanna

2018-03-01

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 LCEAs indicates that energetics deposition on ranges from detonations and disposal during training is only peripherally examined through assessment of combustion products derived from closed-chamber testing or models. These assessments rarely report any measurable energetic residues. Field-testing of munitions for energetics residues deposition has demonstrated that over 30% of some energetic compounds remain after detonation, which conflicts with the LCEA findings. A study was conducted in the open environment to determine levels of energetics residue deposition and if combustion product results can be correlated with empirical deposition results. Energetics residues deposition, post-detonation combustion products, and fine aerosolized energetics particles following open-air detonation of blocks of Composition C4 (510 g RDX/block) were quantified. The deposited residues amounted to 3.6 mg of energetic per block of C4, or less than 0.001% of the original energetics. Aerial emissions of energetics were about 7% of the amount of deposited energetics. This research indicates that aerial combustion products analysis can provide a valuable supplement to energetics deposition data in the LCEA process but is insufficient alone to account for total residual energetics. This study demonstrates a need for the environmental testing of munitions to quantify energetics residues from live-fire training. Published by Elsevier Ltd.

Fullerene-like CS x: A first-principles study of synthetic growth

NASA Astrophysics Data System (ADS)

Goyenola, C.; Gueorguiev, G. K.; Stafström, S.; Hultman, L.

2011-04-01

Fullerene-Like (FL) Sulpho-Carbide (CSx) compounds have been addressed by first principles calculations. Geometry optimization and cohesive energy results are presented for the relative stability of precursor species such as C2S, CS2, and C2S2 in isolated form. The energy cost for structural defects, arising from the substitution of C by S is also reported. Similar to previously synthesized FL-CNx and FL-CPx compounds, the pentagon, the double pentagon defects as well as the Stone-Wales defects are confirmed as energetically feasible in CSx compounds.

Order of Magnitude Sensitivity Increase in X-ray Fluorescence Computed Tomography (XFCT) Imaging With an Optimized Spectro-Spatial Detector Configuration: Theory and Simulation

PubMed Central

Ahmad, Moiz; Bazalova, Magdalena; Xiang, Liangzhong

2014-01-01

The purpose of this study was to increase the sensitivity of XFCT imaging by optimizing the data acquisition geometry for reduced scatter X-rays. The placement of detectors and detector energy window were chosen to minimize scatter X-rays. We performed both theoretical calculations and Monte Carlo simulations of this optimized detector configuration on a mouse-sized phantom containing various gold concentrations. The sensitivity limits were determined for three different X-ray spectra: a monoenergetic source, a Gaussian source, and a conventional X-ray tube source. Scatter X-rays were minimized using a backscatter detector orientation (scatter direction > 110° to the primary X-ray beam). The optimized configuration simultaneously reduced the number of detectors and improved the image signal-to-noise ratio. The sensitivity of the optimized configuration was 10 µg/mL (10 pM) at 2 mGy dose with the mono-energetic source, which is an order of magnitude improvement over the unoptimized configuration (102 pM without the optimization). Similar improvements were seen with the Gaussian spectrum source and conventional X-ray tube source. The optimization improvements were predicted in the theoretical model and also demonstrated in simulations. The sensitivity of XFCT imaging can be enhanced by an order of magnitude with the data acquisition optimization, greatly enhancing the potential of this modality for future use in clinical molecular imaging. PMID:24770916

Order of magnitude sensitivity increase in X-ray Fluorescence Computed Tomography (XFCT) imaging with an optimized spectro-spatial detector configuration: theory and simulation.

PubMed

Ahmad, Moiz; Bazalova, Magdalena; Xiang, Liangzhong; Xing, Lei

2014-05-01

The purpose of this study was to increase the sensitivity of XFCT imaging by optimizing the data acquisition geometry for reduced scatter X-rays. The placement of detectors and detector energy window were chosen to minimize scatter X-rays. We performed both theoretical calculations and Monte Carlo simulations of this optimized detector configuration on a mouse-sized phantom containing various gold concentrations. The sensitivity limits were determined for three different X-ray spectra: a monoenergetic source, a Gaussian source, and a conventional X-ray tube source. Scatter X-rays were minimized using a backscatter detector orientation (scatter direction > 110(°) to the primary X-ray beam). The optimized configuration simultaneously reduced the number of detectors and improved the image signal-to-noise ratio. The sensitivity of the optimized configuration was 10 μg/mL (10 pM) at 2 mGy dose with the mono-energetic source, which is an order of magnitude improvement over the unoptimized configuration (102 pM without the optimization). Similar improvements were seen with the Gaussian spectrum source and conventional X-ray tube source. The optimization improvements were predicted in the theoretical model and also demonstrated in simulations. The sensitivity of XFCT imaging can be enhanced by an order of magnitude with the data acquisition optimization, greatly enhancing the potential of this modality for future use in clinical molecular imaging.

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.

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.

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.

The haptic pleasures of ground-feel: The role of textured terrain in motivating regular exercise.

PubMed

Brown, Katrina M

2017-07-01

This paper explores the role that somatic or bodily touch-based experience of ground surface textures plays in securing a commitment to health-giving exercise practices, and argues that ground-feel is a neglected and underrated dimension of how environments co-constitute health. Past work has largely either overlooked ground-feel or positioned rough ground solely as a barrier to bodily movement. This research, however, informed by mobile and video ethnographies of walking and mountain biking in Scotland, elaborates a number of ways in which the experience of textured terrain can produce sensory and emotional experiences that motivate regular exercise. The possibility of positive tactile as well as visual experiences of landscapes, including uneven as well as smooth surfaces, ought then to be taken more seriously in designing everyday outdoor environments that encourage the energetic movement of bodies. A key challenge is to identify the optimal mix of textured and smooth ground surfaces to encourage increased energetic engagement for the widest range of users. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

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.

N(2)O in small para-hydrogen clusters: Structures and energetics.

PubMed

Zhu, Hua; Xie, Daiqian

2009-04-30

We present the minimum-energy structures and energetics of clusters of the linear N(2)O molecule with small numbers of para-hydrogen molecules with pairwise additive potentials. Interaction energies of (p-H(2))-N(2)O and (p-H(2))-(p-H(2)) complexes were calculated by averaging the corresponding full-dimensional potentials over the H(2) angular coordinates. The averaged (p-H(2))-N(2)O potential has three minima corresponding to the T-shaped and the linear (p-H(2))-ONN and (p-H(2))-NNO structures. Optimization of the minimum-energy structures was performed using a Genetic Algorithm. It was found that p-H(2) molecules fill three solvation rings around the N(2)O axis, each of them containing up to five p-H(2) molecules, followed by accumulation of two p-H(2) molecules at the oxygen and nitrogen ends. The first solvation shell is completed at N = 17. The calculated chemical potential oscillates with cluster size up to the completed first solvation shell. These results are consistent with the available experimental measurements. (c) 2009 Wiley Periodicals, Inc.

Anaerobic digestion of straw and corn stover: The effect of biological process optimization and pre-treatment on total bio-methane yield and energy performance.

PubMed

Croce, Serena; Wei, Qiao; D'Imporzano, Giuliana; Dong, Renjie; Adani, Fabrizio

2016-12-01

Anaerobic digestion (AD) is a useful method for producing renewable energy/biofuel. Today, biogas production uses a large amount of energy crops (EC), with the effect of increasing AD costs and creating conflict between food/feed vs. energy use. A partial solution to this might be the substitution of EC with agricultural wastes, e.g. straw. Straw and corn stover are widely available in the world and approximately 1600millionMgyear -1 of these substrates are available. Straw can be useful used for biogas production but its characteristics limit its performance so that sometimes the energetic balance can be negative. In this review, the limits for the conversion of this substrate into biogas were investigated and solutions/proposals for getting higher straw biogas production performance are reported. In addition, energetic balances for untreated and pre-treated substrates are reported, giving indicative evaluations of the sustainability of straw and corn stover use for biogas production. Copyright © 2016 Elsevier Inc. All rights reserved.

Correlation of film morphology and defect content with the charge-carrier transport in thin-film transistors based on ZnO nanoparticles

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

Polster, S.; Jank, M. P. M.; Frey, L.

2016-01-14

The correlation of defect content and film morphology with the charge-carrier transport in field-effect devices based on zinc oxide nanoparticles was investigated. Changes in the defect content and the morphology were realized by annealing and sintering of the nanoparticle thin films. Temperature-dependent electrical measurements reveal that the carrier transport is thermally activated for both the unsintered and sintered thin films. Reduced energetic barrier heights between the particles have been determined after sintering. Additionally, the energetic barrier heights between the particles can be reduced by increasing the drain-to-source voltage and the gate-to-source voltage. The changes in the barrier height are discussedmore » with respect to information obtained by scanning electron microscopy and photoluminescence measurements. It is found that a reduction of surface states and a lower roughness at the interface between the particle layer and the gate dielectric lead to lower barrier heights. Both surface termination and layer morphology at the interface affect the barrier height and thus are the main criteria for mobility improvement and device optimization.« 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

Global optimization of cholic acid aggregates

NASA Astrophysics Data System (ADS)

Jójárt, Balázs; Viskolcz, Béla; Poša, Mihalj; Fejer, Szilard N.

2014-04-01

In spite of recent investigations into the potential pharmaceutical importance of bile acids as drug carriers, the structure of bile acid aggregates is largely unknown. Here, we used global optimization techniques to find the lowest energy configurations for clusters composed between 2 and 10 cholate molecules, and evaluated the relative stabilities of the global minima. We found that the energetically most preferred geometries for small aggregates are in fact reverse micellar arrangements, and the classical micellar behaviour (efficient burial of hydrophobic parts) is achieved only in systems containing more than five cholate units. Hydrogen bonding plays a very important part in keeping together the monomers, and among the size range considered, the most stable structure was found to be the decamer, having 17 hydrogen bonds. Molecular dynamics simulations showed that the decamer has the lowest dissociation propensity among the studied aggregation numbers.

Human Leg Model Predicts Muscle Forces, States, and Energetics during Walking.

PubMed

Markowitz, Jared; Herr, Hugh

2016-05-01

Humans employ a high degree of redundancy in joint actuation, with different combinations of muscle and tendon action providing the same net joint torque. Both the resolution of these redundancies and the energetics of such systems depend on the dynamic properties of muscles and tendons, particularly their force-length relations. Current walking models that use stock parameters when simulating muscle-tendon dynamics tend to significantly overestimate metabolic consumption, perhaps because they do not adequately consider the role of elasticity. As an alternative, we posit that the muscle-tendon morphology of the human leg has evolved to maximize the metabolic efficiency of walking at self-selected speed. We use a data-driven approach to evaluate this hypothesis, utilizing kinematic, kinetic, electromyographic (EMG), and metabolic data taken from five participants walking at self-selected speed. The kinematic and kinetic data are used to estimate muscle-tendon lengths, muscle moment arms, and joint moments while the EMG data are used to estimate muscle activations. For each subject we perform an optimization using prescribed skeletal kinematics, varying the parameters that govern the force-length curve of each tendon as well as the strength and optimal fiber length of each muscle while seeking to simultaneously minimize metabolic cost and maximize agreement with the estimated joint moments. We find that the metabolic cost of transport (MCOT) values of our participants may be correctly matched (on average 0.36±0.02 predicted, 0.35±0.02 measured) with acceptable joint torque fidelity through application of a single constraint to the muscle metabolic budget. The associated optimal muscle-tendon parameter sets allow us to estimate the forces and states of individual muscles, resolving redundancies in joint actuation and lending insight into the potential roles and control objectives of the muscles of the leg throughout the gait cycle.

OLTARIS: An Efficient Web-Based Tool for Analyzing Materials Exposed to Space Radiation

NASA Technical Reports Server (NTRS)

Slaba, Tony; McMullen, Amelia M.; Thibeault, Sheila A.; Sandridge, Chris A.; Clowdsley, Martha S.; Blatting, Steve R.

2011-01-01

The near-Earth space radiation environment includes energetic galactic cosmic rays (GCR), high intensity proton and electron belts, and the potential for solar particle events (SPE). These sources may penetrate shielding materials and deposit significant energy in sensitive electronic devices on board spacecraft and satellites. Material and design optimization methods may be used to reduce the exposure and extend the operational lifetime of individual components and systems. Since laboratory experiments are expensive and may not cover the range of particles and energies relevant for space applications, such optimization may be done computationally with efficient algorithms that include the various constraints placed on the component, system, or mission. In the present work, the web-based tool OLTARIS (On-Line Tool for the Assessment of Radiation in Space) is presented, and the applicability of the tool for rapidly analyzing exposure levels within either complicated shielding geometries or user-defined material slabs exposed to space radiation is demonstrated. An example approach for material optimization is also presented. Slabs of various advanced multifunctional materials are defined and exposed to several space radiation environments. The materials and thicknesses defining each layer in the slab are then systematically adjusted to arrive at an optimal slab configuration.

Energetics of short hydrogen bonds in photoactive yellow protein.

PubMed

Saito, Keisuke; Ishikita, Hiroshi

2012-01-03

Recent neutron diffraction studies of photoactive yellow protein (PYP) proposed that the H bond between protonated Glu46 and the chromophore [ionized p-coumaric acid (pCA)] was a low-barrier H bond (LBHB). Using the atomic coordinates of the high-resolution crystal structure, we analyzed the energetics of the short H bond by two independent methods: electrostatic pK(a) calculations and a quantum mechanical/molecular mechanical (QM/MM) approach. (i) In the QM/MM optimized geometry, we reproduced the two short H-bond distances of the crystal structure: Tyr42-pCA (2.50 Å) and Glu46-pCA (2.57 Å). However, the H atoms obviously belonged to the Tyr or Glu moieties, and were not near the midpoint of the donor and acceptor atoms. (ii) The potential-energy curves of the two H bonds resembled those of standard asymmetric double-well potentials, which differ from those of LBHB. (iii) The calculated pK(a) values for Glu46 and pCA were 8.6 and 5.4, respectively. The pK(a) difference was unlikely to satisfy the prerequisite for LBHB. (iv) The LBHB in PYP was originally proposed to stabilize the ionized pCA because deprotonated Arg52 cannot stabilize it. However, the calculated pK(a) of Arg52 and QM/MM optimized geometry suggested that Arg52 was protonated on the protein surface. The short H bond between Glu46 and ionized pCA in the PYP ground state could be simply explained by electrostatic stabilization without invoking LBHB.

[The isozymes of stearil-coenzymeA-desaturase and insulin activity in the light of phylogenetic theory of pathology. Oleic fatty acid and realization of biologic functions of trophology and locomotion].

PubMed

2013-11-01

The formation of function of isozymes of stearil-coenzymeA-desaturases occured at the different stages of phylogeny under realization of biologic function of trophology (stearil-coenzymeA-desaturase 1) and biologic function of locomotion, insulin system (stearil-coenzymeA-desaturase 2) billions years later. The stearil-coenzymeA-desaturase 1 transforms in C 18:1 oleic fatty acid only exogenous C 16:0 palmitinic saturated fatty acid. The stearil-coenzymeA-desaturase 2 transforms only endogenic palmitinic saturated fatty acid, synthesized form glucose. The biologic role of insulin is in energy support of biologic function of locomotion. Insulin through expressing stearil-coenzymeA-desaturase 2 transforms energetically non-optimal palmitinic variation of metabolism of substrates into highly effective oleic variation for cells' groundwork of energy (saturated fatty acid and mono fatty acid). The surplus of palmitinic saturated fatty acid in food is enabled in pathogenesis of resistance to insulin and derangement of synthesis of hormone by beta-cells of islets. The resistance to insulin and diabetes mellitus are primarily the derangement of metabolism of saturated fatty acids with mono fatty acids, energy problems of organism and only afterwards the derangement of metabolism of carbohydrates. It is desirable to restrict food intake of exogenous palmitinic saturated fatty acid. The reasons are low expression of independent of insulin stearil-coenzymeA-desaturase 2, marked lipotoxicity of polar form of palmitinic saturated fatty acid and synthesis of non-optimal palmitinic triglycerides instead of physiologic and more energetically more effective oleic triglycerides.

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.

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

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.

A systematic tandem mass spectrometric study of anion attachment for improved detection and acidity evaluation of nitrogen-rich energetic compounds.

PubMed

Gaiffe, Gabriel; Bridoux, Maxime C; Costanza, Christine; Cole, Richard B

2018-01-01

The development of rapid, efficient, and reliable detection methods for the characterization of energetic compounds is of high importance to security forces concerned with terrorist threats. With a mass spectrometric approach, characteristic ions can be produced by attaching anions to analyte molecules in the negative ion mode of electrospray ionization mass spectrometry (ESI-MS). Under optimized conditions, formed anionic adducts can be detected with higher sensitivities as compared with the deprotonated molecules. Fundamental aspects pertaining to the formation of anionic adducts of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), 1,3,5-trinitro-1,3,5-triazinane (RDX), pentaerythritol tetranitrate (PETN), nitroglycerin (NG), and 1,3,5-trinitroso-1,3,5-triazinane energetic (R-salt) compounds using various anions have been systematically studied by ESI-MS and ESI tandem mass spectrometry (collision-induced dissociation) experiments. Bracketing method results show that the gas-phase acidities of PETN, RDX, and HMX fall between those of HF and acetic acid. Moreover, PETN and RDX are each less acidic than HMX in the gas phase. Nitroglycerin was found to be the most acidic among the nitrogen-rich explosives studied. The ensemble of bracketing results allows the construction of the following ranking of gas-phase acidities: PETN (1530-1458 kJ/mol) > RDX (approximately 1458 kJ/mol) > HMX (approximately 1433 kJ/mol) > nitroglycerin (1427-1327.8 kJ/mol). Copyright © 2017 John Wiley & Sons, Ltd.

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.

Apparatus for decoupled thermo-photocatalytic pollution control

DOEpatents

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

2003-04-22

A new method for design and scale-up of photocatalytic and thermocatalytic processes is disclosed. The method is based on optimizing photoprocess energetics by decoupling of the process energy efficiency from the DRE for target contaminants. The technique is applicable to photo-thermocatalytic reactor design and scale-up. At low irradiance levels, the method is based on the implementation of low pressure drop biopolymeric and synthetic polymeric support for titanium dioxide and other band-gap media. At high irradiance levels, the method utilizes multifunctional metal oxide aerogels and other media within a novel rotating fluidized particle bed reactor.

Efficient Optical Energy Harvesting in Self-Accelerating Beams

PubMed Central

Bongiovanni, Domenico; Hu, Yi; Wetzel, Benjamin; Robles, Raul A.; Mendoza González, Gregorio; Marti-Panameño, Erwin A.; Chen, Zhigang; Morandotti, Roberto

2015-01-01

We report the experimental observation of energetically confined self-accelerating optical beams propagating along various convex trajectories. We show that, under an appropriate transverse compression of their spatial spectra, these self-accelerating beams can exhibit a dramatic enhancement of their peak intensity and a significant decrease of their transverse expansion, yet retaining both the expected acceleration profile and the intrinsic self-healing properties. We found our experimental results to be in excellent agreement with the numerical simulations. We expect further applications in such contexts where power budget and optimal spatial confinement can be important limiting factors. PMID:26299360

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

Charge optimized many-body potential for aluminum.

PubMed

Choudhary, Kamal; Liang, Tao; Chernatynskiy, Aleksandr; Lu, Zizhe; Goyal, Anuj; Phillpot, Simon R; Sinnott, Susan B

2015-01-14

An interatomic potential for Al is developed within the third generation of the charge optimized many-body (COMB3) formalism. The database used for the parameterization of the potential consists of experimental data and the results of first-principles and quantum chemical calculations. The potential exhibits reasonable agreement with cohesive energy, lattice parameters, elastic constants, bulk and shear modulus, surface energies, stacking fault energies, point defect formation energies, and the phase order of metallic Al from experiments and density functional theory. In addition, the predicted phonon dispersion is in good agreement with the experimental data and first-principles calculations. Importantly for the prediction of the mechanical behavior, the unstable stacking fault energetics along the [Formula: see text] direction on the (1 1 1) plane are similar to those obtained from first-principles calculations. The polycrsytal when strained shows responses that are physical and the overall behavior is consistent with experimental observations.

Optimizing the specificity of nucleic acid hybridization.

PubMed

Zhang, David Yu; Chen, Sherry Xi; Yin, Peng

2012-01-22

The specific hybridization of complementary sequences is an essential property of nucleic acids, enabling diverse biological and biotechnological reactions and functions. However, the specificity of nucleic acid hybridization is compromised for long strands, except near the melting temperature. Here, we analytically derived the thermodynamic properties of a hybridization probe that would enable near-optimal single-base discrimination and perform robustly across diverse temperature, salt and concentration conditions. We rationally designed 'toehold exchange' probes that approximate these properties, and comprehensively tested them against five different DNA targets and 55 spurious analogues with energetically representative single-base changes (replacements, deletions and insertions). These probes produced discrimination factors between 3 and 100+ (median, 26). Without retuning, our probes function robustly from 10 °C to 37 °C, from 1 mM Mg(2+) to 47 mM Mg(2+), and with nucleic acid concentrations from 1 nM to 5 µM. Experiments with RNA also showed effective single-base change discrimination.

Comparative study of thermochemical processes for hydrogen production from biomass fuels.

PubMed

Biagini, Enrico; Masoni, Lorenzo; Tognotti, Leonardo

2010-08-01

Different thermochemical configurations (gasification, combustion, electrolysis and syngas separation) are studied for producing hydrogen from biomass fuels. The aim is to provide data for the production unit and the following optimization of the "hydrogen chain" (from energy source selection to hydrogen utilization) in the frame of the Italian project "Filiera Idrogeno". The project focuses on a regional scale (Tuscany, Italy), renewable energies and automotive hydrogen. Decentred and small production plants are required to solve the logistic problems of biomass supply and meet the limited hydrogen infrastructures. Different options (gasification with air, oxygen or steam/oxygen mixtures, combustion, electrolysis) and conditions (varying the ratios of biomass and gas input) are studied by developing process models with uniform hypothesis to compare the results. Results obtained in this work concern the operating parameters, process efficiencies, material and energetic needs and are fundamental to optimize the entire hydrogen chain. Copyright 2010 Elsevier Ltd. All rights reserved.

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

Lee, Jaekwang; Huang, Jingsong; Sumpter, Bobby G.

Compared with their bulk counterparts, 2D materials can sustain much higher elastic strain at which optical quantities such as bandgaps and absorption spectra governing optoelectronic device performance can be modified with relative ease. Using first-principles density functional theory and quasiparticle GW calculations, we demonstrate how uniaxial tensile strain can be utilized to optimize the electronic and optical properties of transition metal dichalcogenide lateral (in-plane) heterostructures such as MoX 2/WX 2 (X = S, Se, Te). We find that these lateral-type heterostructures may facilitate efficient electron–hole separation for light detection/harvesting and preserve their type II characteristic up to 12% of uniaxialmore » strain. Based on the strain-dependent bandgap and band offset, we show that uniaxial tensile strain can significantly increase the power conversion efficiency of these lateral heterostructures. Our results suggest that these strain-engineered lateral heterostructures are promising for optimizing optoelectronic device performance by selectively tuning the energetics of the bandgap.« less

A new approach on the upgrade of energetic system based on green energy. A complex comparative analysis of the EEDI and EEOI

NASA Astrophysics Data System (ADS)

Faitar, C.; Novac, I.

2016-08-01

In recent years, many environmental organizations was interested to optimize the energy consumption which has become, today, one of the main concerns to the whole world. From this point of view, the maritime industry, has strove to optimize the fuel consumption of ship through the development of engines and propulsion system, improve the hull design, or using alternative energies, this way making a reduction in the amount of CO2 released to the atmosphere. The main idea of this paper is to realize a complex comparative analysis of Energy Efficiency Design Index and Energy Efficiency Operational Indicator which are calculated in two cases: first, in a classical approach for a crude oil super tanker ship and second, after the energy performance of this ship has been improved by introducing alternative energy sources on board.

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.

Shifts in growth strategies reflect tradeoffs in cellular economics

PubMed Central

Molenaar, Douwe; van Berlo, Rogier; de Ridder, Dick; Teusink, Bas

2009-01-01

The growth rate-dependent regulation of cell size, ribosomal content, and metabolic efficiency follows a common pattern in unicellular organisms: with increasing growth rates, cell size and ribosomal content increase and a shift to energetically inefficient metabolism takes place. The latter two phenomena are also observed in fast growing tumour cells and cell lines. These patterns suggest a fundamental principle of design. In biology such designs can often be understood as the result of the optimization of fitness. Here we show that in basic models of self-replicating systems these patterns are the consequence of maximizing the growth rate. Whereas most models of cellular growth consider a part of physiology, for instance only metabolism, the approach presented here integrates several subsystems to a complete self-replicating system. Such models can yield fundamentally different optimal strategies. In particular, it is shown how the shift in metabolic efficiency originates from a tradeoff between investments in enzyme synthesis and metabolic yields for alternative catabolic pathways. The models elucidate how the optimization of growth by natural selection shapes growth strategies. PMID:19888218

Optimization strategies for molecular dynamics programs on Cray computers and scalar work stations

NASA Astrophysics Data System (ADS)

Unekis, Michael J.; Rice, Betsy M.

1994-12-01

We present results of timing runs and different optimization strategies for a prototype molecular dynamics program that simulates shock waves in a two-dimensional (2-D) model of a reactive energetic solid. The performance of the program may be improved substantially by simple changes to the Fortran or by employing various vendor-supplied compiler optimizations. The optimum strategy varies among the machines used and will vary depending upon the details of the program. The effect of various compiler options and vendor-supplied subroutine calls is demonstrated. Comparison is made between two scalar workstations (IBM RS/6000 Model 370 and Model 530) and several Cray supercomputers (X-MP/48, Y-MP8/128, and C-90/16256). We find that for a scientific application program dominated by sequential, scalar statements, a relatively inexpensive high-end work station such as the IBM RS/60006 RISC series will outperform single processor performance of the Cray X-MP/48 and perform competitively with single processor performance of the Y-MP8/128 and C-9O/16256.

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.

Optimal migration energetics of humpback whales and the implications of disturbance.

PubMed

Braithwaite, Janelle E; Meeuwig, Jessica J; Hipsey, Matthew R

2015-01-01

Whales migrate long distances and reproduce on a finite store of energy. Budgeting the use of this limited energy reserve is an important factor to ensure survival over the period of migration and to maximize reproductive investment. For some whales, migration routes are closely associated with coastal areas, exposing animals to high levels of human activity. It is currently unclear how various forms of human activity may disturb whales during migration, how this might impact their energy balance and how this could translate into long-term demographic changes. Here, we develop a theoretical bioenergetic model for migrating humpback whales to investigate the optimal migration strategy that minimizes energy use. The average migration velocity was an important driver of the total energy used by a whale, and an optimal velocity of 1.1 m s(-1) was determined. This optimal velocity is comparable to documented observed migration speeds, suggesting that whales migrate at a speed that conserves energy. Furthermore, the amount of resting time during migration was influenced by both transport costs and feeding rates. We simulated hypothetical disturbances to the optimal migration strategy in two ways, by altering average velocity to represent changes in behavioural activity and by increasing total travelled distance to represent displacement along the migration route. In both cases, disturbance increased overall energy use, with implications for the growth potential of calves.

Optimal migration energetics of humpback whales and the implications of disturbance

PubMed Central

Braithwaite, Janelle E.; Meeuwig, Jessica J.; Hipsey, Matthew R.

2015-01-01

Whales migrate long distances and reproduce on a finite store of energy. Budgeting the use of this limited energy reserve is an important factor to ensure survival over the period of migration and to maximize reproductive investment. For some whales, migration routes are closely associated with coastal areas, exposing animals to high levels of human activity. It is currently unclear how various forms of human activity may disturb whales during migration, how this might impact their energy balance and how this could translate into long-term demographic changes. Here, we develop a theoretical bioenergetic model for migrating humpback whales to investigate the optimal migration strategy that minimizes energy use. The average migration velocity was an important driver of the total energy used by a whale, and an optimal velocity of 1.1 m s−1 was determined. This optimal velocity is comparable to documented observed migration speeds, suggesting that whales migrate at a speed that conserves energy. Furthermore, the amount of resting time during migration was influenced by both transport costs and feeding rates. We simulated hypothetical disturbances to the optimal migration strategy in two ways, by altering average velocity to represent changes in behavioural activity and by increasing total travelled distance to represent displacement along the migration route. In both cases, disturbance increased overall energy use, with implications for the growth potential of calves. PMID:27293686

Hard beta and gamma emissions of 124I. Impact on occupational dose in PET/CT.

PubMed

Kemerink, G J; Franssen, R; Visser, M G W; Urbach, C J A; Halders, S G E A; Frantzen, M J; Brans, B; Teule, G J J; Mottaghy, F M

2011-01-01

The hard beta and gamma radiation of 124I can cause high doses to PET/CT workers. In this study we tried to quantify this occupational exposure and to optimize radioprotection. Thin MCP-Ns thermoluminescent dosimeters suitable for measuring beta and gamma radiation were used for extremity dosimetry, active personal dosimeters for whole-body dosimetry. Extremity doses were determined during dispensing of 124I and oral administration of the activity to the patient, the body dose during all phases of the PET/CT procedure. In addition, dose rates of vials and syringes as used in clinical practice were measured. The procedure for dispensing 124I was optimized using newly developed shielding. Skin dose rates up to 100 mSv/min were measured when in contact with the manufacturer's vial containing 370 MBq of 124I. For an unshielded 5 ml syringe the positron skin dose was about seven times the gamma dose. Before optimization of the preparation of 124I, using an already reasonably safe technique, the highest mean skin dose caused by handling 370 MBq was 1.9 mSv (max. 4.4 mSv). After optimization the skin dose was below 0.2 mSv. The highly energetic positrons emitted by 124I can cause high skin doses if radioprotection is poor. Under optimized conditions occupational doses are acceptable. Education of workers is of paramount importance.

The influence of push-off timing in a robotic ankle-foot prosthesis on the energetics and mechanics of walking.

PubMed

Malcolm, Philippe; Quesada, Roberto E; Caputo, Joshua M; Collins, Steven H

2015-02-22

Robotic ankle-foot prostheses that provide net positive push-off work can reduce the metabolic rate of walking for individuals with amputation, but benefits might be sensitive to push-off timing. Simple walking models suggest that preemptive push-off reduces center-of-mass work, possibly reducing metabolic rate. Studies with bilateral exoskeletons have found that push-off beginning before leading leg contact minimizes metabolic rate, but timing was not varied independently from push-off work, and the effects of push-off timing on biomechanics were not measured. Most lower-limb amputations are unilateral, which could also affect optimal timing. The goal of this study was to vary the timing of positive prosthesis push-off work in isolation and measure the effects on energetics, mechanics and muscle activity. We tested 10 able-bodied participants walking on a treadmill at 1.25 m · s(-1). Participants wore a tethered ankle-foot prosthesis emulator on one leg using a rigid boot adapter. We programmed the prosthesis to apply torque bursts that began between 46% and 56% of stride in different conditions. We iteratively adjusted torque magnitude to maintain constant net positive push-off work. When push-off began at or after leading leg contact, metabolic rate was about 10% lower than in a condition with Spring-like prosthesis behavior. When push-off began before leading leg contact, metabolic rate was not different from the Spring-like condition. Early push-off led to increased prosthesis-side vastus medialis and biceps femoris activity during push-off and increased variability in step length and prosthesis loading during push-off. Prosthesis push-off timing had no influence on intact-side leg center-of-mass collision work. Prosthesis push-off timing, isolated from push-off work, strongly affected metabolic rate, with optimal timing at or after intact-side heel contact. Increased thigh muscle activation and increased human variability appear to have caused the lack of reduction in metabolic rate when push-off was provided too early. Optimal timing with respect to opposite heel contact was not different from normal walking, but the trends in metabolic rate and center-of-mass mechanics were not consistent with simple model predictions. Optimal push-off timing should also be characterized for individuals with amputation, since meaningful benefits might be realized with improved timing.

Vibrational signatures in the THz spectrum of 1,3-DNB: A first-principles and experimental study

NASA Astrophysics Data System (ADS)

Ahmed, Towfiq; Azad, Abul K.; Chellappa, Raja; Higginbotham-Duque, Amanda; Dattelbaum, Dana M.; Zhu, Jian-Xin; Moore, David; Graf, Matthias J.

2016-05-01

Understanding the fundamental processes of light-matter interaction is important for detection of explosives and other energetic materials, which are active in the infrared and terahertz (THz) region. We report a comprehensive study on electronic and vibrational lattice properties of structurally similar 1,3-dinitrobenzene (1,3-DNB) crystals through first-principles electronic structure calculations and THz spectroscopy measurements on polycrystalline samples. Starting from reported x-ray crystal structures, we use density-functional theory (DFT) with periodic boundary conditions to optimize the structures and perform linear response calculations of the vibrational properties at zero phonon momentum. The theoretically identified normal modes agree qualitatively with those obtained experimentally in a frequency range up to 2.5 THz and quantitatively at much higher frequencies. The latter frequencies are set by intra-molecular forces. Our results suggest that van der Waals dispersion forces need to be included to improve the agreement between theory and experiment in the THz region, which is dominated by intermolecular modes and sensitive to details in the DFT calculation. An improved comparison is needed to assess and distinguish between intra- and intermolecular vibrational modes characteristic of energetic materials.

The Galileo Energetic Particles Detector

NASA Technical Reports Server (NTRS)

Williams, D. J.; Mcentire, R. W.; Jaskulek, S.; Wilken, B.

1992-01-01

Amongst its complement of particles and fields instruments, the Galileo spacecraft carries an Energetic Particles Detector (EPD) designed to measure the characteristics of particle populations important in determining the size, shape, and dynamics of the Jovian magnetosphere. To do this the EPD provides 4pi angular coverage and spectral measurements for Z greater than or equal to 1 ions from 20 keV to 55 MeV, for electrons from 15 keV to greater than 11 MeV, and for the elemental species helium through iron from approximately 10 keV/nucl to 15 MeV/nucl. Two bidirectional telescopes, mounted on a stepping platform, employ magnetic deflection, energy loss versus energy, and time-of-flight techniques to provide 64 rate channels and pulse height analysis of priority selected events. The EPD data system provides a large number of possible operational modes from which a small number will be selected to optimize data collection during the many encounter and cruise phases of the mission. The EPD employs a number of safeing algorithms that are to be used in the event that its self-checking procedures indicate a problem. The instrument and its operation are described.

Isomers and conformational barriers of gas phase nicotine, nornicotine and their protonated forms

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

Yoshida, Tomoki; Farone, William A.; Xantheas, Sotiris S.

We report extensive conformational searches of the neutral nicotine, nornicotine and their protonated analogs that are based on ab-initio second order Møller-Plesset perturbation (MP2) electronic structure calculations. Initial searches were performed with the 6-31G(d,p) and the energetics of the most important structures were further refined from geometry optimizations with the aug-cc-pVTZ basis set. Based on the calculated free energies at T=298 K for the gas phase molecules, neutral nicotine has two dominant trans conformers, whereas neutral nornicotine is a mixture of several conformers. For nicotine, the protonation on both the pyridine and the pyrrolidine sites is energetically competitive, whereas nornicotinemore » prefers protonation on the pyridine nitrogen. The protonated form of nicotine is mainly a mixture of two pyridine-protonated trans conformers and two pyrrolidine-protonated trans conformers, whereas the protonated form of nornicotine is a mixture of four pyridine-protonated trans conformers. Nornicotine is conformationally more flexible than nicotine, however it is less protonated at the biologically important pyrrolidine nitrogen site. The lowest energy isomers for each case were found to interconvert via low (< 6 kcal/mol) rotational barriers around the pyridine-pyrrolidine bond.« less

Importance of many-body dispersion and temperature effects on gas-phase gold cluster (meta)stability

NASA Astrophysics Data System (ADS)

Goldsmith, Bryan R.; Gruene, Philipp; Lyon, Jonathan T.; Rayner, David M.; Fielicke, André; Scheffler, Matthias; Ghiringhelli, Luca M.

Gold clusters in the gas phase exhibit many structural isomers that are shown to intercovert frequently, even at room temperature. We performed ab initio replica-exchange molecular dynamics (REMD) calculations on gold clusters (of sizes 5-14 atoms) to identify metastable states and their relative populations at finite temperature, as well as to examine the importance of temperature and van der Waals (vdW) on their isomer energetic ordering. Free energies of the gold cluster isomers are optimally estimated using the Multistate Bennett Acceptance Ratio. The distribution of bond coordination numbers and radius of gyration are used to address the challenge of discriminating isomers along their dynamical trajectories. Dispersion effects are important for stabilizing three-dimensional structures relative to planar structures and brings isomer energetic predictions to closer quantitative agreement compared with RPA@PBE calculations. We find that higher temperatures typically stabilize metastable three-dimensional structures relative to planar/quasiplanar structures. Computed IR spectra of low free energy Au9, Au10, and Au12 isomers are in agreement with experimental spectra obtained by far-IR multiple photon dissociation in a molecular beam at 100 K.

Free-energy calculations reveal the subtle differences in the interactions of DNA bases with α-hemolysin.

PubMed

Manara, Richard M A; Guy, Andrew T; Wallace, E Jayne; Khalid, Syma

2015-02-10

Next generation DNA sequencing methods that utilize protein nanopores have the potential to revolutionize this area of biotechnology. While the technique is underpinned by simple physics, the wild-type protein pores do not have all of the desired properties for efficient and accurate DNA sequencing. Much of the research efforts have focused on protein nanopores, such as α-hemolysin from Staphylococcus aureus. However, the speed of DNA translocation has historically been an issue, hampered in part by incomplete knowledge of the energetics of translocation. Here we have utilized atomistic molecular dynamics simulations of nucleotide fragments in order to calculate the potential of mean force (PMF) through α-hemolysin. Our results reveal specific regions within the pore that play a key role in the interaction with DNA. In particular, charged residues such as D127 and K131 provide stabilizing interactions with the anionic DNA and therefore are likely to reduce the speed of translocation. These regions provide rational targets for pore optimization. Furthermore, we show that the energetic contributions to the protein-DNA interactions are a complex combination of electrostatics and short-range interactions, often mediated by water molecules.

Application of a parallel genetic algorithm to the global optimization of medium-sized Au-Pd sub-nanometre clusters

NASA Astrophysics Data System (ADS)

Hussein, Heider A.; Demiroglu, Ilker; Johnston, Roy L.

2018-02-01

To contribute to the discussion of the high activity and reactivity of Au-Pd system, we have adopted the BPGA-DFT approach to study the structural and energetic properties of medium-sized Au-Pd sub-nanometre clusters with 11-18 atoms. We have examined the structural behaviour and stability as a function of cluster size and composition. The study suggests 2D-3D crossover points for pure Au clusters at 14 and 16 atoms, whereas pure Pd clusters are all found to be 3D. For Au-Pd nanoalloys, the role of cluster size and the influence of doping were found to be extensive and non-monotonic in altering cluster structures. Various stability criteria (e.g. binding energies, second differences in energy, and mixing energies) are used to evaluate the energetics, structures, and tendency of segregation in sub-nanometre Au-Pd clusters. HOMO-LUMO gaps were calculated to give additional information on cluster stability and a systematic homotop search was used to evaluate the energies of the generated global minima of mono-substituted clusters and the preferred doping sites, as well as confirming the validity of the BPGA-DFT approach.

Mitochondria and heart failure.

PubMed

Murray, Andrew J; Edwards, Lindsay M; Clarke, Kieran

2007-11-01

Energetic abnormalities in cardiac and skeletal muscle occur in heart failure and correlate with clinical symptoms and mortality. It is likely that the cellular mechanism leading to energetic failure involves mitochondrial dysfunction. Therefore, it is crucial to elucidate the causes of mitochondrial myopathy, in order to improve cardiac and skeletal muscle function, and hence quality of life, in heart failure patients. Recent studies identified several potential stresses that lead to mitochondrial dysfunction in heart failure. Chronically elevated plasma free fatty acid levels in heart failure are associated with decreased metabolic efficiency and cellular insulin resistance. Tissue hypoxia, resulting from low cardiac output and endothelial impairment, can lead to oxidative stress and mitochondrial DNA damage, which in turn causes dysfunction and loss of mitochondrial mass. Therapies aimed at protecting mitochondrial function have shown promise in patients and animal models with heart failure. Despite current therapies, which provide substantial benefit to patients, heart failure remains a relentlessly progressive disease, and new approaches to treatment are necessary. Novel pharmacological agents are needed that optimize substrate metabolism and maintain mitochondrial integrity, improve oxidative capacity in heart and skeletal muscle, and alleviate many of the clinical symptoms associated with heart failure.

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.

Comparison of some dispersion-corrected and traditional functionals as applied to peptides and conformations of cyclohexane derivatives

NASA Astrophysics Data System (ADS)

Marianski, Mateusz; Asensio, Amparo; Dannenberg, J. J.

2012-07-01

We compare the energetic and structural properties of fully optimized α-helical and antiparallel β-sheet polyalanines and the energetic differences between axial and equatorial conformations of three cyclohexane derivatives (methyl, fluoro, and chloro) as calculated using several functionals designed to treat dispersion (B97-D, ωB97x-D, M06, M06L, and M06-2X) with other traditional functionals not specifically parametrized to treat dispersion (B3LYP, X3LYP, and PBE1PBE) and with experimental results. Those functionals developed to treat dispersion significantly overestimate interaction enthalpies of folding for the α-helix and predict unreasonable structures that contain Ramachandran ϕ and ψ and C = O…N H-bonding angles that are out of the bounds of databases compiled the β-sheets. These structures are consistent with overestimation of the interaction energies. For the cyclohexanes, these functionals overestimate the stabilities of the axial conformation, especially when used with smaller basis sets. Their performance improves when the basis set is improved from D95** to aug-cc-pVTZ (which would not be possible with systems as large as the peptides).

Comparison of some dispersion-corrected and traditional functionals as applied to peptides and conformations of cyclohexane derivatives

PubMed Central

Marianski, Mateusz; Asensio, Amparo; Dannenberg, J. J.

2012-01-01

We compare the energetic and structural properties of fully optimized α-helical and antiparallel β-sheet polyalanines and the energetic differences between axial and equatorial conformations of three cyclohexane derivatives (methyl, fluoro, and chloro) as calculated using several functionals designed to treat dispersion (B97-D, ωB97x-D, M06, M06L, and M06-2X) with other traditional functionals not specifically parametrized to treat dispersion (B3LYP, X3LYP, and PBE1PBE) and with experimental results. Those functionals developed to treat dispersion significantly overestimate interaction enthalpies of folding for the α-helix and predict unreasonable structures that contain Ramachandran ϕ and ψ and C = O…N H-bonding angles that are out of the bounds of databases compiled the β-sheets. These structures are consistent with overestimation of the interaction energies. For the cyclohexanes, these functionals overestimate the stabilities of the axial conformation, especially when used with smaller basis sets. Their performance improves when the basis set is improved from D95** to aug-cc-pVTZ (which would not be possible with systems as large as the peptides). PMID:22852599

Comparison of some dispersion-corrected and traditional functionals as applied to peptides and conformations of cyclohexane derivatives.

PubMed

Marianski, Mateusz; Asensio, Amparo; Dannenberg, J J

2012-07-28

We compare the energetic and structural properties of fully optimized α-helical and antiparallel β-sheet polyalanines and the energetic differences between axial and equatorial conformations of three cyclohexane derivatives (methyl, fluoro, and chloro) as calculated using several functionals designed to treat dispersion (B97-D, ωB97x-D, M06, M06L, and M06-2X) with other traditional functionals not specifically parametrized to treat dispersion (B3LYP, X3LYP, and PBE1PBE) and with experimental results. Those functionals developed to treat dispersion significantly overestimate interaction enthalpies of folding for the α-helix and predict unreasonable structures that contain Ramachandran φ and ψ and C = O...N H-bonding angles that are out of the bounds of databases compiled the β-sheets. These structures are consistent with overestimation of the interaction energies. For the cyclohexanes, these functionals overestimate the stabilities of the axial conformation, especially when used with smaller basis sets. Their performance improves when the basis set is improved from D95∗∗ to aug-cc-pVTZ (which would not be possible with systems as large as the peptides).

Conical intersection seams in polyenes derived from their chemical composition

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

Nenov, Artur; Vivie-Riedle, Regina de

2012-08-21

The knowledge of conical intersection seams is important to predict and explain the outcome of ultrafast reactions in photochemistry and photobiology. They define the energetic low-lying reachable regions that allow for the ultrafast non-radiative transitions. In complex molecules it is not straightforward to locate them. We present a systematic approach to predict conical intersection seams in multifunctionalized polyenes and their sensitivity to substituent effects. Included are seams that facilitate the photoreaction of interest as well as seams that open competing loss channels. The method is based on the extended two-electron two-orbital method [A. Nenov and R. de Vivie-Riedle, J. Chem.more » Phys. 135, 034304 (2011)]. It allows to extract the low-lying regions for non-radiative transitions, which are then divided into small linear segments. Rules of thumb are introduced to find the support points for these segments, which are then used in a linear interpolation scheme for a first estimation of the intersection seams. Quantum chemical optimization of the linear interpolated structures yields the final energetic position. We demonstrate our method for the example of the electrocyclic isomerization of trifluoromethyl-pyrrolylfulgide.« less

Optimization of extraction procedures for ecotoxicity analyses: Use of TNT contaminated soil as a model

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

Sunahara, G.I.; Renoux, A.Y.; Dodard, S.

1995-12-31

The environmental impact of energetic substances (TNT, RDX, GAP, NC) in soil is being examined using ecotoxicity bioassays. An extraction method was characterized to optimize bioassay assessment of TNT toxicity in different soil types. Using the Microtox{trademark} (Photobacterium phosphoreum) assay and non-extracted samples, TNT was most acutely toxic (IC{sub 50} = 1--9 PPM) followed by RDX and GAP; NC did not show obvious toxicity (probably due to solubility limitations). TNT (in 0.25% DMSO) yielded an IC{sub 50} 0.98 + 0.10 (SD) ppm. The 96h-EC{sub 50} (Selenastrum capricornutum growth inhibition) of TNT (1. 1 ppm) was higher than GAP and RDX;more » NC was not apparently toxic (probably due to solubility limitations). Soil samples (sand or a silt-sand mix) were spiked with either 2,000 or 20,000 mg TNT/kg soil, and were adjusted to 20% moisture. Samples were later mixed with acetonitrile, sonicated, and then treated with CaCl{sub 2} before filtration, HPLC and ecotoxicity analyses. Results indicated that: the recovery of TNT from soil (97.51% {+-} 2.78) was independent of the type of soil or moisture content; CaCl{sub 2} interfered with TNT toxicity and acetonitrile extracts could not be used directly for algal testing. When TNT extracts were diluted to fixed concentrations, similar TNT-induced ecotoxicities were generally observed and suggested that, apart from the expected effects of TNT concentrations in the soil, the soil texture and the moisture effects were minimal. The extraction procedure permits HPLC analyses as well as ecotoxicity testing and minimizes secondary soil matrix effects. Studies will be conducted to study the toxic effects of other energetic substances present in soil using this approach.« less

PANDORA, a new facility for interdisciplinary in-plasma physics

NASA Astrophysics Data System (ADS)

Mascali, D.; Musumarra, A.; Leone, F.; Romano, F. P.; Galatà, A.; Gammino, S.; Massimi, C.

2017-07-01

PANDORA, Plasmas for Astrophysics, Nuclear Decays Observation and Radiation for Archaeometry, is planned as a new facility based on a state-of-the-art plasma trap confining energetic plasma for performing interdisciplinary research in the fields of Nuclear Astrophysics, Astrophysics, Plasma Physics and Applications in Material Science and Archaeometry: the plasmas become the environment for measuring, for the first time, nuclear decay rates in stellar-like condition (such as 7Be decay and beta-decay involved in s-process nucleosynthesis), especially as a function of the ionization state of the plasma ions. These studies will give important contributions for addressing several astrophysical issues in both stellar and primordial nucleosynthesis environment ( e.g., determination of solar neutrino flux and 7Li Cosmological Problem), moreover the confined energetic plasma will be a unique light source for high-performance stellar spectroscopy measurements in the visible, UV and X-ray domains, offering advancements in observational astronomy. As to magnetic fields, the experimental validation of theoretical first- and second-order Landé factors will drive the layout of next-generation polarimetric units for the high-resolution spectrograph of the future giant telescopes. In PANDORA new plasma heating methods will be explored, that will push forward the ion beam output, in terms of extracted intensity and charge states. More, advanced and optimized injection methods of ions in an ECR plasma will be experimented, with the aim to optimize its capture efficiency. This will be applied to the ECR-based Charge Breeding technique, that will improve the performances of the SPES ISOL-facility at Laboratori Nazionali di Legnaro-INFN. Finally, PANDORA will be suitable for energy conversion, making the plasma a source of high-intensity electromagnetic radiation, for applications in material science and archaeometry.

A detailed examination of laser-ion acceleration mechanisms in the relativistic transparency regime using tracers

NASA Astrophysics Data System (ADS)

Stark, David J.; Yin, Lin; Albright, Brian J.; Nystrom, William; Bird, Robert

2018-04-01

We present a particle-in-cell study of linearly polarized laser-ion acceleration systems, in which we use both two-dimensional (2D) and three-dimensional (3D) simulations to characterize the ion acceleration mechanisms in targets which become transparent to the laser pulse during irradiation. First, we perform a target length scan to optimize the peak ion energies in both 2D and 3D, and the predictive capabilities of 2D simulations are discussed. Tracer analysis allows us to isolate the acceleration into stages of target normal sheath acceleration (TNSA), hole boring (HB), and break-out afterburner (BOA) acceleration, which vary in effectiveness based on the simulation parameters. The thinnest targets reveal that enhanced TNSA is responsible for accelerating the most energetic ions, whereas the thickest targets have ions undergoing successive phases of HB and TNSA (in 2D) or BOA and TNSA (in 3D); HB is not observed to be a dominant acceleration mechanism in the 3D simulations. It is in the intermediate optimal regime, both when the laser breaks through the target with appreciable amplitude and when there is enough plasma to form a sustained high density flow, that BOA is most effective and is responsible for the most energetic ions. Eliminating the transverse laser spot size effects by performing a plane wave simulation, we can isolate with greater confidence the underlying physics behind the ion dynamics we observe. Specifically, supplemented by wavelet and FFT analyses, we match the post-transparency BOA acceleration with a wave-particle resonance with a high-amplitude low-frequency electrostatic wave of increasing phase velocity, consistent with that predicted by the Buneman instability.

Cellular trade-offs and optimal resource allocation during cyanobacterial diurnal growth

PubMed Central

Knoop, Henning; Bockmayr, Alexander; Steuer, Ralf

2017-01-01

Cyanobacteria are an integral part of Earth’s biogeochemical cycles and a promising resource for the synthesis of renewable bioproducts from atmospheric CO2. Growth and metabolism of cyanobacteria are inherently tied to the diurnal rhythm of light availability. As yet, however, insight into the stoichiometric and energetic constraints of cyanobacterial diurnal growth is limited. Here, we develop a computational framework to investigate the optimal allocation of cellular resources during diurnal phototrophic growth using a genome-scale metabolic reconstruction of the cyanobacterium Synechococcus elongatus PCC 7942. We formulate phototrophic growth as an autocatalytic process and solve the resulting time-dependent resource allocation problem using constraint-based analysis. Based on a narrow and well-defined set of parameters, our approach results in an ab initio prediction of growth properties over a full diurnal cycle. The computational model allows us to study the optimality of metabolite partitioning during diurnal growth. The cyclic pattern of glycogen accumulation, an emergent property of the model, has timing characteristics that are in qualitative agreement with experimental findings. The approach presented here provides insight into the time-dependent resource allocation problem of phototrophic diurnal growth and may serve as a general framework to assess the optimality of metabolic strategies that evolved in phototrophic organisms under diurnal conditions. PMID:28720699

Electronic circuitry development in a micropyrotechnic system for micropropulsion applications

NASA Astrophysics Data System (ADS)

Puig-Vidal, Manuel; Lopez, Jaime; Miribel, Pere; Montane, Enric; Lopez-Villegas, Jose M.; Samitier, Josep; Rossi, Carole; Camps, Thierry; Dumonteuil, Maxime

2003-04-01

An electronic circuitry is proposed and implemented to optimize the ignition process and the robustness of a microthruster. The principle is based on the integration of propellant material within a micromachined system. The operational concept is simply based on the combustion of an energetic propellant stored in a micromachined chamber. Each thruster contains three parts (heater, chamber, nozzle). Due to the one shot characteristic, microthrusters are fabricated in 2D array configuration. For the functioning of this kind of system, one critical point is the optimization of the ignition process as a function of the power schedule delivered by electronic devices. One particular attention has been paid on the design and implementation of an electronic chip to control and optimize the system ignition. Ignition process is triggered by electrical power delivered to a polysilicon resistance in contact with the propellant. The resistance is used to sense the temperature on the propellant which is in contact. Temperature of the microthruster node before the ignition is monitored via the electronic circuitry. A pre-heating process before ignition seems to be a good methodology to optimize the ignition process. Pre-heating temperature and pre-heating time are critical parameters to be adjusted. Simulation and experimental results will deeply contribute to improve the micropyrotechnic system. This paper will discuss all these point.

Technological, Economic, and Environmental Optimization of Aluminum Recycling

NASA Astrophysics Data System (ADS)

Ioana, Adrian; Semenescu, Augustin

2013-08-01

The four strategic directions (referring to the entire life cycle of aluminum) are as follows: production, primary use, recycling, and reuse. Thus, in this work, the following are analyzed and optimized: reducing greenhouse gas emissions from aluminum production, increasing energy efficiency in aluminum production, maximizing used-product collection, recycling, and reusing. According to the energetic balance at the gaseous environment level, the conductive transfer model is also analyzed through the finished elements method. Several principles of modeling and optimization are presented and analyzed: the principle of analogy, the principle of concepts, and the principle of hierarchization. Based on these principles, an original diagram model is designed together with the corresponding logic diagram. This article also presents and analyzes the main benefits of aluminum recycling and reuse. Recycling and reuse of aluminum have the main advantage that it requires only about 5% of energy consumed to produce it from bauxite. The aluminum recycling and production process causes the emission of pollutants such as dioxides and furans, hydrogen chloride, and particulate matter. To control these emissions, aluminum recyclers are required to comply with the National Emission Standards for Hazardous Air Pollutants for Secondary Aluminum Production. The results of technological, economic, and ecological optimization of aluminum recycling are based on the criteria function's evaluation in the modeling system.

Theoretical modelling and optimization of bubble column dehumidifier for a solar driven humidification-dehumidification system

NASA Astrophysics Data System (ADS)

Ranjitha, P. Raj; Ratheesh, R.; Jayakumar, J. S.; Balakrishnan, Shankar

2018-02-01

Availability and utilization of energy and water are the top most global challenges being faced by the new millennium. At the present state water scarcity has become a global as well as a regional challenge. 40 % of world population faces water shortage. Challenge of water scarcity can be tackled only with increase in water supply beyond what is obtained from hydrological cycle. This can be achieved either by desalinating the sea water or by reusing the waste water. High energy requirement need to be overcome for either of the two processes. Of many desalination technologies, humidification dehumidification (HDH) technology powered by solar energy is widely accepted for small scale production. Detailed optimization studies on system have the potential to effectively utilize the solar energy for brackish water desalination. Dehumidification technology, specifically, require further study because the dehumidifier effectiveness control the energetic performance of the entire HDH system. The reason attributes to the high resistance involved to diffuse dilute vapor through air in a dehumidifier. The present work intends to optimize the design of a bubble column dehumidifier for a solar energy driven desalination process. Optimization is carried out using Matlab simulation. Design process will identify the unique needs of a bubble column dehumidifier in HDH system.

Ab initio study of perovskite type oxide materials for solid oxide fuel cells

NASA Astrophysics Data System (ADS)

Lee, Yueh-Lin

2011-12-01

Perovskite type oxides form a family of materials of significant interest for cathodes and electrolytes of solid oxide fuel cells (SOFCs). These perovskites not only are active catalysts for surface oxygen reduction (OR) reactions but also allow incorporating the spilt oxygen monomers into their bulk, an unusual and poorly understood catalytic mechanism that couples surface and bulk properties. The OR mechanisms can be influenced strongly by defects in perovskite oxides, composition, and surface defect structures. This thesis work initiates a first step in developing a general strategy based on first-principles calculations for detailed control of oxygen vacancy content, transport rates of surface and bulk oxygen species, and surface/interfacial reaction kinetics. Ab initio density functional theory methods are used to model properties relevant for the OR reactions on SOFC cathodes. Three main research thrusts, which focus on bulk defect chemistry, surface defect structures and surface energetics, and surface catalytic properties, are carried to investigate different level of material chemistry for improved understanding of key physics/factors that govern SOFC cathode OR activity. In the study of bulk defect chemistry, an ab initio based defect model is developed for modeling defect chemistry of LaMnO 3 under SOFC conditions. The model suggests an important role for defect interactions, which are typically excluded in previous defect models. In the study of surface defect structures and surface energetics, it is shown that defect energies change dramatically (1˜2 eV lower) from bulk values near surfaces. Based on the existing bulk defect model with the calculated ab initio surface defect energetics, we predict the (001) MnO 2 surface oxygen vacancy concentration of (La0.9Sr0.1 )MnO3 is about 5˜6 order magnitude higher than that of the bulk under typical SOFC conditions. Finally, for surface catalytic properties, we show that area specific resistance, oxygen exchange rates, and key OR energetics of the SOFC cathode perovskites, can be described by a single descriptor, either the bulk O p-band or the bulk oxygen vacancy formation energy. These simple descriptors will further enable first-principles optimization/design of new SOFC cathodes.

Thermally enhanced photoluminescence for energy harvesting: from fundamentals to engineering optimization

NASA Astrophysics Data System (ADS)

Kruger, N.; Kurtulik, M.; Revivo, N.; Manor, A.; Sabapathy, T.; Rotschild, C.

2018-05-01

The radiance of thermal emission, as described by Planck’s law, depends only on the emissivity and temperature of a body, and increases monotonically with the temperature rise at any emitted wavelength. Non-thermal radiation, such as photoluminescence (PL), is a fundamental light–matter interaction that conventionally involves the absorption of an energetic photon, thermalization, and the emission of a redshifted photon. Such a quantum process is governed by rate conservation, which is contingent on the quantum efficiency. In the past, the role of rate conservation for significant thermal excitation had not been studied. Recently, we presented the theory and an experimental demonstration that showed, in contrast to thermal emission, that the PL rate is conserved when the temperature increases while each photon is blueshifted. A further rise in temperature leads to an abrupt transition to thermal emission where the photon rate increases sharply. We also demonstrated how such thermally enhanced PL (TEPL) generates orders of magnitude more energetic photons than thermal emission at similar temperatures. These findings show that TEPL is an ideal optical heat pump that can harvest thermal losses in photovoltaics with a maximal theoretical efficiency of 70%, and practical concepts potentially reaching 45% efficiency. Here we move the TEPL concept onto the engineering level and present Cr:Nd:YAG as device grade PL material, absorbing solar radiation up to 1 μm wavelength and heated by thermalization of energetic photons. Its blueshifted emission, which can match GaAs cells, is 20% of the absorbed power. Based on a detailed balance simulation, such a material coupled with proper photonic management can reach 34% power conversion efficiency. These results raise confidence in the potential of TEPL becoming a disruptive technology in photovoltaics.

Kinematic Diversity in Rorqual Whale Feeding Mechanisms.

PubMed

Cade, David E; Friedlaender, Ari S; Calambokidis, John; Goldbogen, Jeremy A

2016-10-10

Rorqual whales exhibit an extreme lunge filter-feeding strategy characterized by acceleration to high speed and engulfment of a large volume of prey-laden water [1-4]. Although tagging studies have quantified the kinematics of lunge feeding, the timing of engulfment relative to body acceleration has been modeled conflictingly because it could never be directly measured [5-7]. The temporal coordination of these processes has a major impact on the hydrodynamics and energetics of this high-cost feeding strategy [5-9]. If engulfment and body acceleration are temporally distinct, the overall cost of this dynamic feeding event would be minimized. However, greater temporal overlap of these two phases would theoretically result in higher drag and greater energetic costs. To address this discrepancy, we used animal-borne synchronized video and 3D movement sensors to quantify the kinematics of both the skull and body during feeding events. Krill-feeding blue and humpback whales exhibited temporally distinct acceleration and engulfment phases, with humpback whales reaching maximum gape earlier than blue whales. In these whales, engulfment coincided largely with body deceleration; however, humpback whales pursuing more agile fish demonstrated highly variable coordination of skull and body kinematics in the context of complex prey-herding techniques. These data suggest that rorquals modulate the coordination of acceleration and engulfment to optimize foraging efficiency by minimizing locomotor costs and maximizing prey capture. Moreover, this newfound kinematic diversity observed among rorquals indicates that the energetic efficiency of foraging is driven both by the whale's engulfment capacity and the comparative locomotor capabilities of predator and prey. VIDEO ABSTRACT. Copyright © 2016 Elsevier Ltd. All rights reserved.

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.

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

Energetics using the single point IMOMO (integrated molecular orbital+molecular orbital) calculations: Choices of computational levels and model system

NASA Astrophysics Data System (ADS)

Svensson, Mats; Humbel, Stéphane; Morokuma, Keiji

1996-09-01

The integrated MO+MO (IMOMO) method, recently proposed for geometry optimization, is tested for accurate single point calculations. The principle idea of the IMOMO method is to reproduce results of a high level MO calculation for a large ``real'' system by dividing it into a small ``model'' system and the rest and applying different levels of MO theory for the two parts. Test examples are the activation barrier of the SN2 reaction of Cl-+alkyl chlorides, the C=C double bond dissociation of olefins and the energy of reaction for epoxidation of benzene. The effects of basis set and method in the lower level calculation as well as the effects of the choice of model system are investigated in detail. The IMOMO method gives an approximation to the high level MO energetics on the real system, in most cases with very small errors, with a small additional cost over the low level calculation. For instance, when the MP2 (Møller-Plesset second-order perturbation) method is used as the lower level method, the IMOMO method reproduces the results of very high level MO method within 2 kcal/mol, with less than 50% of additional computer time, for the first two test examples. When the HF (Hartree-Fock) method is used as the lower level method, it is less accurate and depends more on the choice of model system, though the improvement over the HF energy is still very significant. Thus the IMOMO single point calculation provides a method for obtaining reliable local energetics such as bond energies and activation barriers for a large molecular system.

Fast ion stabilization of the ion temperature gradient driven modes in the Joint European Torus hybrid-scenario plasmas: a trigger mechanism for internal transport barrier formation

NASA Astrophysics Data System (ADS)

Romanelli, M.; Zocco, A.; Crisanti, F.; Contributors, JET-EFDA

2010-04-01

Understanding and modelling turbulent transport in thermonuclear fusion plasmas are crucial for designing and optimizing the operational scenarios of future fusion reactors. In this context, plasmas exhibiting state transitions, such as the formation of an internal transport barrier (ITB), are particularly interesting since they can shed light on transport physics and offer the opportunity to test different turbulence suppression models. In this paper, we focus on the modelling of ITB formation in the Joint European Torus (JET) [1] hybrid-scenario plasmas, where, due to the monotonic safety factor profile, magnetic shear stabilization cannot be invoked to explain the transition. The turbulence suppression mechanism investigated here relies on the increase in the plasma pressure gradient in the presence of a minority of energetic ions. Microstability analysis of the ion temperature gradient driven modes (ITG) in the presence of a fast-hydrogen minority shows that energetic ions accelerated by the ion cyclotron resonance heating (ICRH) system (hydrogen, nH,fast/nD,thermal up to 10%, TH,fast/TD,thermal up to 30) can increase the pressure gradient enough to stabilize the ITG modes driven by the gradient of the thermal ions (deuterium). Numerical analysis shows that, by increasing the temperature of the energetic ions, electrostatic ITG modes are gradually replaced by nearly electrostatic modes with tearing parity at progressively longer wavelengths. The growth rate of the microtearing modes is found to be lower than that of the ITG modes and comparable to the local E × B-velocity shearing rate. The above mechanism is proposed as a possible trigger for the formation of ITBs in this type of discharges.

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.

Hotspot-Centric De Novo Design of Protein Binders

PubMed Central

Fleishman, Sarel J.; Corn, Jacob E.; Strauch, Eva-Maria; Whitehead, Timothy A.; Karanicolas, John; Baker, David

2014-01-01

Protein–protein interactions play critical roles in biology, and computational design of interactions could be useful in a range of applications. We describe in detail a general approach to de novo design of protein interactions based on computed, energetically optimized interaction hotspots, which was recently used to produce high-affinity binders of influenza hemagglutinin. We present several alternative approaches to identify and build the key hotspot interactions within both core secondary structural elements and variable loop regions and evaluate the method's performance in natural-interface recapitulation. We show that the method generates binding surfaces that are more conformationally restricted than previous design methods, reducing opportunities for off-target interactions. PMID:21945116

Development of high intensity X-ray sources at the National Ignition Facility

NASA Astrophysics Data System (ADS)

May, M. J.; Colvin, J. D.; Kemp, G. E.; Barrios, M. A.; Widmann, K.; Benjamin, R.; Thorn, D.; Poole, P.; Blue, B.

2018-05-01

Laser heated plasmas have provided recently some of the most powerful and energetic nanosecond length laboratory sources of x-ray photons (Ephoton = 1-30 keV). The highest x-ray to laser conversion is currently accessible by using underdense (ne ˜ 0.25 nc) plasmas since optimal laser coupling is obtained in millimeter scale targets. The targets can have conversion efficiencies of up to 10%. Several types of targets can be used to produce underdense plasmas: metal lined cylindrical cavities, gas pipes, and most recently nano-wire foams. Both the experimental and simulation details of these high intensity x-ray sources are discussed.

Solar hydrogen production using epitaxial SrTiO 3 on a GaAs photovoltaic

DOE PAGES

Kornblum, L.; Fenning, D. P.; Faucher, J.; ...

2016-12-22

We demonstrate an oxide-stabilized III–V photoelectrode architecture for solar fuel production from water in neutral pH. For this tunable architecture we demonstrate 100% Faradaic efficiency for hydrogen evolution, and incident photon-to-current efficiencies (IPCE) exceeding 50%. High IPCE for hydrogen evolution is a consequence of the low-loss interface achieved via epitaxial growth of a thin oxide on a GaAs solar cell. Developing optimal energetic alignment across the interfaces of the photoelectrode using well-established III–V technology is key to obtaining high performance. This advance constitutes a critical milestone towards efficient, unassisted fuel production from solar energy.

Energy Intake and Exercise as Determinants of Brain Health and Vulnerability to Injury and Disease

PubMed Central

Mattson, Mark P.

2012-01-01

Evolution favored individuals with superior cognitive and physical abilities under conditions of limited food sources, and brain function can therefore be optimized by intermittent dietary energy restriction (ER) and exercise. Such energetic challenges engage adaptive cellular stress response signaling pathways in neurons involving neurotrophic factors, protein chaperones, DNA repair proteins, autophagy and mitochondrial biogenesis. By suppressing adaptive cellular stress responses, overeating and a sedentary lifestyle may increase the risk of Alzheimer’s and Parkinson’s diseases, stroke, and depression. Intense concerted efforts of governments, families, schools and physicians will be required to successfully implement brain-healthy lifestyles that incorporate ER and exercise. PMID:23168220

Experimental comparison of symmetry in rugby and cylindrical holhraums

NASA Astrophysics Data System (ADS)

Philippe, Franck; Tassin, Veronique; Laffite, Stephane; Monteil, Marie-Christine; Bastian, Josiane; Lours, Laurence; Villette, Bruno; Stemmler, Philippe; Bednarczyk, Sophie; Reneaume, Benoit; di Nicola, Pascale; Raffin, Vincent

2007-11-01

Recently, holhraum shape optimization has been investigated as a practical way to achieve ignition at lower energy [1][2]. Rugby shaped holhraums theoretically allow better energetic coupling and symmetry control than classical cylinders. As a first step toward an experimental validation of this design, this talk presents the results of experiments on the OMEGA laser facility dedicated to the comparison of symmetry in cylindrical and rugby holhraums. Foamball radiographs and Symcaps emission contours for both type of holhraums are compared to numerical simulation results. [1] M. Vandenboomgaerde et al., accepted by Phys. Rev. Lett. [2] P. Amendt et al., Phys. Plasmas 14, 056312 (2007)

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

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

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.

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.

Computing the Partition Function for Kinetically Trapped RNA Secondary Structures

PubMed Central

Lorenz, William A.; Clote, Peter

2011-01-01

An RNA secondary structure is locally optimal if there is no lower energy structure that can be obtained by the addition or removal of a single base pair, where energy is defined according to the widely accepted Turner nearest neighbor model. Locally optimal structures form kinetic traps, since any evolution away from a locally optimal structure must involve energetically unfavorable folding steps. Here, we present a novel, efficient algorithm to compute the partition function over all locally optimal secondary structures of a given RNA sequence. Our software, RNAlocopt runs in time and space. Additionally, RNAlocopt samples a user-specified number of structures from the Boltzmann subensemble of all locally optimal structures. We apply RNAlocopt to show that (1) the number of locally optimal structures is far fewer than the total number of structures – indeed, the number of locally optimal structures approximately equal to the square root of the number of all structures, (2) the structural diversity of this subensemble may be either similar to or quite different from the structural diversity of the entire Boltzmann ensemble, a situation that depends on the type of input RNA, (3) the (modified) maximum expected accuracy structure, computed by taking into account base pairing frequencies of locally optimal structures, is a more accurate prediction of the native structure than other current thermodynamics-based methods. The software RNAlocopt constitutes a technical breakthrough in our study of the folding landscape for RNA secondary structures. For the first time, locally optimal structures (kinetic traps in the Turner energy model) can be rapidly generated for long RNA sequences, previously impossible with methods that involved exhaustive enumeration. Use of locally optimal structure leads to state-of-the-art secondary structure prediction, as benchmarked against methods involving the computation of minimum free energy and of maximum expected accuracy. Web server and source code available at http://bioinformatics.bc.edu/clotelab/RNAlocopt/. PMID:21297972

Optimized dispatch in a first-principles concentrating solar power production model

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

Wagner, Michael J.; Newman, Alexandra M.; Hamilton, William T.

Concentrating solar power towers, which include a steam-Rankine cycle with molten salt thermal energy storage, is an emerging technology whose maximum effectiveness relies on an optimal operational and dispatch policy. Given parameters such as start-up and shut-down penalties, expected electricity price profiles, solar availability, and system interoperability requirements, this paper seeks a profit-maximizing solution that determines start-up and shut-down times for the power cycle and solar receiver, and the times at which to dispatch stored and instantaneous quantities of energy over a 48-h horizon at hourly fidelity. The mixed-integer linear program (MIP) is subject to constraints including: (i) minimum andmore » maximum rates of start-up and shut-down, (ii) energy balance, including energetic state of the system as a whole and its components, (iii) logical rules governing the operational modes of the power cycle and solar receiver, and (iv) operational consistency between time periods. The novelty in this work lies in the successful integration of a dispatch optimization model into a detailed techno-economic analysis tool, specifically, the National Renewable Energy Laboratory's System Advisor Model (SAM). The MIP produces an optimized operating strategy, historically determined via a heuristic. Using several market electricity pricing profiles, we present comparative results for a system with and without dispatch optimization, indicating that dispatch optimization can improve plant profitability by 5-20% and thereby alter the economics of concentrating solar power technology. While we examine a molten salt power tower system, this analysis is equally applicable to the more mature concentrating solar parabolic trough system with thermal energy storage.« less

Quantum optimal control of isomerization dynamics of a one-dimensional reaction-path model dominated by a competing dissociation channel

NASA Astrophysics Data System (ADS)

Kurosaki, Yuzuru; Artamonov, Maxim; Ho, Tak-San; Rabitz, Herschel

2009-07-01

Quantum wave packet optimal control simulations with intense laser pulses have been carried out for studying molecular isomerization dynamics of a one-dimensional (1D) reaction-path model involving a dominant competing dissociation channel. The 1D intrinsic reaction coordinate model mimics the ozone open→cyclic ring isomerization along the minimum energy path that successively connects the ozone cyclic ring minimum, the transition state (TS), the open (global) minimum, and the dissociative O2+O asymptote on the O3 ground-state A1' potential energy surface. Energetically, the cyclic ring isomer, the TS barrier, and the O2+O dissociation channel lie at ˜0.05, ˜0.086, and ˜0.037 hartree above the open isomer, respectively. The molecular orientation of the modeled ozone is held constant with respect to the laser-field polarization and several optimal fields are found that all produce nearly perfect isomerization. The optimal control fields are characterized by distinctive high temporal peaks as well as low frequency components, thereby enabling abrupt transfer of the time-dependent wave packet over the TS from the open minimum to the targeted ring minimum. The quick transition of the ozone wave packet avoids detrimental leakage into the competing O2+O channel. It is possible to obtain weaker optimal laser fields, resulting in slower transfer of the wave packets over the TS, when a reduced level of isomerization is satisfactory.

Energy-efficient growth of phage Q Beta in Escherichia coli.

PubMed

Kim, Hwijin; Yin, John

2004-10-20

The role of natural selection in the optimal design of organisms is controversial. Optimal forms, functions, or behaviors of organisms have long been claimed without knowledge of how genotype contributes to phenotype, delineation of design constraints, or reference to alternative designs. Moreover, arguments for optimal designs have been often based on models that were difficult, if not impossible, to test. Here, we begin to address these issues by developing and probing a kinetic model for the intracellular growth of bacteriophage Q beta in Escherichia coli. The model accounts for the energetic costs of all template-dependent polymerization reactions, in ATP equivalents, including RNA-dependent RNA elongation by the phage replicase and synthesis of all phage proteins by the translation machinery of the E. coli host cell. We found that translation dominated phage growth, requiring 85% of the total energy expenditure. Only 10% of the total energy was applied to activities other than the direct synthesis of progeny phage components, reflecting primarily the cost of making the negative-strand RNA template that is needed for replication of phage genomic RNA. Further, we defined an energy efficiency of phage growth and showed its direct relationship to the yield of phage progeny. Finally, we performed a sensitivity analysis and found that the growth of wild-type phage was optimized for progeny yield or energy efficiency, suggesting that phage Q beta has evolved to optimally utilize the finite resources of its host cells.

Assessing predation risk: optimal behaviour and rules of thumb.

PubMed

Welton, Nicky J; McNamara, John M; Houston, Alasdair I

2003-12-01

We look at a simple model in which an animal makes behavioural decisions over time in an environment in which all parameters are known to the animal except predation risk. In the model there is a trade-off between gaining information about predation risk and anti-predator behaviour. All predator attacks lead to death for the prey, so that the prey learns about predation risk by virtue of the fact that it is still alive. We show that it is not usually optimal to behave as if the current unbiased estimate of the predation risk is its true value. We consider two different ways to model reproduction; in the first scenario the animal reproduces throughout its life until it dies, and in the second scenario expected reproductive success depends on the level of energy reserves the animal has gained by some point in time. For both of these scenarios we find results on the form of the optimal strategy and give numerical examples which compare optimal behaviour with behaviour under simple rules of thumb. The numerical examples suggest that the value of the optimal strategy over the rules of thumb is greatest when there is little current information about predation risk, learning is not too costly in terms of predation, and it is energetically advantageous to learn about predation. We find that for the model and parameters investigated, a very simple rule of thumb such as 'use the best constant control' performs well.

Optimal time--energy allocation and the evolution of colony demography among eusocial insects. [Polistes fuscatus, Vespa orientalis, ants

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

Macevicz, S.C.

1979-05-09

This thesis attempts to explain the evolution of certain features of social insect colony population structure by the use of optimization models. Two areas are examined in detail. First, the optimal reproductive strategies of annual eusocial insects are considered. A model is constructed for the growth of workers and reproductives as a function of the resources allocated to each. Next the allocation schedule is computed which yields the maximum number of reproductives by season's end. The results indicate that if there is constant return to scale for allocated resources the optimal strategy is to invest in colony growth until approximatelymore » one generation before season's end, whereupon worker production ceases and reproductive effort is switched entirely to producing queens and males. Furthermore, the results indicate that if there is decreasing return to scale for allocated resources then simultaneous production of workers and reproductives is possible. The model is used to explain the colony demography of two species of wasp, Polistes fuscatus and Vespa orientalis. Colonies of these insects undergo a sudden switch from the production of workers to the production of reproductives. The second area examined concerns optimal forager size distributions for monomorphic ant colonies. A model is constructed that describes the colony's energetic profit as a function which depends on the size distribution of food resources as well as forager efficiency, metabolic costs, and manufacturing costs.« less

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

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.

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

PubMed

Brorsen, Kurt R; Yang, Yang; Hammes-Schiffer, Sharon

2017-08-03

Nuclear quantum effects such as zero point energy play a critical role in computational chemistry and often are included as energetic corrections following geometry optimizations. The nuclear-electronic orbital (NEO) multicomponent density functional theory (DFT) method treats select nuclei, typically protons, quantum mechanically on the same level as the electrons. Electron-proton correlation is highly significant, and inadequate treatments lead to highly overlocalized nuclear densities. A recently developed electron-proton correlation functional, epc17, has been shown to provide accurate nuclear densities for molecular systems. Herein, the NEO-DFT/epc17 method is used to compute the proton affinities for a set of molecules and to examine the role of nuclear quantum effects on the equilibrium geometry of FHF - . The agreement of the computed results with experimental and benchmark values demonstrates the promise of this approach for including nuclear quantum effects in calculations of proton affinities, pK a 's, optimized geometries, and reaction paths.

Cell-Free Protein Synthesis Enhancement from Real-Time NMR Metabolite Kinetics: Redirecting Energy Fluxes in Hybrid RRL Systems.

PubMed

Panthu, Baptiste; Ohlmann, Théophile; Perrier, Johan; Schlattner, Uwe; Jalinot, Pierre; Elena-Herrmann, Bénédicte; Rautureau, Gilles J P

2018-01-19

A counterintuitive cell-free protein synthesis (CFPS) strategy, based on reducing the ribosomal fraction in rabbit reticulocyte lysate (RRL), triggers the development of hybrid systems composed of RRL ribosome-free supernatant complemented with ribosomes from different mammalian cell-types. Hybrid RRL systems maintain translational properties of the original ribosome cell types, and deliver protein expression levels similar to RRL. Here, we show that persistent ribosome-associated metabolic activity consuming ATP is a major obstacle for maximal protein yield. We provide a detailed picture of hybrid CFPS systems energetic metabolism based on real-time nuclear magnetic resonance (NMR) investigation of metabolites kinetics. We demonstrate that protein synthesis capacity has an upper limit at native ribosome concentration and that lower amounts of the ribosomal fraction optimize energy fluxes toward protein translation, consequently increasing CFPS yield. These results provide a rationalized strategy for further mammalian CFPS developments and reveal the potential of real-time NMR metabolism phenotyping for optimization of cell-free protein expression systems.

Optimizing the specificity of nucleic acid hybridization

PubMed Central

Zhang, David Yu; Chen, Sherry Xi; Yin, Peng

2014-01-01

The specific hybridization of complementary sequences is an essential property of nucleic acids, enabling diverse biological and biotechnological reactions and functions. However, the specificity of nucleic acid hybridization is compromised for long strands, except near the melting temperature. Here, we analytically derived the thermodynamic properties of a hybridization probe that would enable near-optimal single-base discrimination and perform robustly across diverse temperature, salt and concentration conditions. We rationally designed ‘toehold exchange’ probes that approximate these properties, and comprehensively tested them against five different DNA targets and 55 spurious analogues with energetically representative single-base changes (replacements, deletions and insertions). These probes produced discrimination factors between 3 and 100+ (median, 26). Without retuning, our probes function robustly from 10 °C to 37 °C, from 1 mM Mg2+ to 47 mM Mg2+, and with nucleic acid concentrations from 1 nM to 5 μM. Experiments with RNA also showed effective single-base change discrimination. PMID:22354435

Increasing the sampling efficiency of protein conformational transition using velocity-scaling optimized hybrid explicit/implicit solvent REMD simulation

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

Yu, Yuqi; Wang, Jinan; Shao, Qiang, E-mail: qshao@mail.shcnc.ac.cn, E-mail: Jiye.Shi@ucb.com, E-mail: wlzhu@mail.shcnc.ac.cn

2015-03-28

The application of temperature replica exchange molecular dynamics (REMD) simulation on protein motion is limited by its huge requirement of computational resource, particularly when explicit solvent model is implemented. In the previous study, we developed a velocity-scaling optimized hybrid explicit/implicit solvent REMD method with the hope to reduce the temperature (replica) number on the premise of maintaining high sampling efficiency. In this study, we utilized this method to characterize and energetically identify the conformational transition pathway of a protein model, the N-terminal domain of calmodulin. In comparison to the standard explicit solvent REMD simulation, the hybrid REMD is much lessmore » computationally expensive but, meanwhile, gives accurate evaluation of the structural and thermodynamic properties of the conformational transition which are in well agreement with the standard REMD simulation. Therefore, the hybrid REMD could highly increase the computational efficiency and thus expand the application of REMD simulation to larger-size protein systems.« less

Bioenergetic response by steelhead to variation in diet, thermal habitat, and climate in the north Pacific Ocean

USGS Publications Warehouse

Atcheson, Margaret E.; Myers, Katherine W.; Beauchamp, David A.; Mantua, Nathan J.

2012-01-01

Energetic responses of steelhead Oncorhynchus mykiss to climate-driven changes in marine conditions are expected to affect the species’ ocean distribution, feeding, growth, and survival. With a unique 18-year data series (1991–2008) for steelhead sampled in the open ocean, we simulated interannual variation in prey consumption and growth efficiency of steelhead using a bioenergetics model to evaluate the temperature-dependent growth response of steelhead to past climate events and to estimate growth potential of steelhead under future climate scenarios. Our results showed that annual ocean growth of steelhead is highly variable depending on prey quality, consumption rates, total consumption, and thermal experience. At optimal growing temperatures, steelhead can compensate for a low-energy diet by increasing consumption rates and consuming more prey, if available. Our findings suggest that steelhead have a narrow temperature window in which to achieve optimal growth, which is strongly influenced by climate-driven changes in ocean temperature.

Simulation of floor heating in a combined solar-biomass system integrated in a public bathhouse located in Marrakech

NASA Astrophysics Data System (ADS)

Krarouch, M.; Hamdi, H.; Lamghari, S.; Outzourhit, A.

2018-05-01

This study was conducted in the framework of the HYBRID-BATH project aiming at improving the energy efficiency of traditional Hammams (Turkish baths) and the reduction of the use of wood energy and therefore of greenhouse gases emissions. The present work focuses on the energetic performance of a two-room Hammam located in Marrakech. The rooms were heated by the ground using a hybrid system Micro-CSP/biomass boiler. The dynamic simulation of the system (Hammam coupled with the hybrid system Micro-CSP/biomass boiler) was conducted using TRNSYS18 software. The parametric study was performed on a Typical Meteorological Year data (TMY). This study is devoted to presenting the results of the dynamic simulation of a part of the Hammam investigated, in order to optimize the underfloor heating system. The models and the results of the simulations will be validated by comparisons with experimental results. The main objective is to optimize the operation of such system and to improve its performance.

Application of artificial intelligence to search ground-state geometry of clusters

NASA Astrophysics Data System (ADS)

Lemes, Maurício Ruv; Marim, L. R.; dal Pino, A.

2002-08-01

We introduce a global optimization procedure, the neural-assisted genetic algorithm (NAGA). It combines the power of an artificial neural network (ANN) with the versatility of the genetic algorithm. This method is suitable to solve optimization problems that depend on some kind of heuristics to limit the search space. If a reasonable amount of data is available, the ANN can ``understand'' the problem and provide the genetic algorithm with a selected population of elements that will speed up the search for the optimum solution. We tested the method in a search for the ground-state geometry of silicon clusters. We trained the ANN with information about the geometry and energetics of small silicon clusters. Next, the ANN learned how to restrict the configurational space for larger silicon clusters. For Si10 and Si20, we noticed that the NAGA is at least three times faster than the ``pure'' genetic algorithm. As the size of the cluster increases, it is expected that the gain in terms of time will increase as well.

Strain-engineered optoelectronic properties of 2D transition metal dichalcogenide lateral heterostructures

DOE PAGES

Lee, Jaekwang; Huang, Jingsong; Sumpter, Bobby G.; ...

2017-02-17

Compared with their bulk counterparts, 2D materials can sustain much higher elastic strain at which optical quantities such as bandgaps and absorption spectra governing optoelectronic device performance can be modified with relative ease. Using first-principles density functional theory and quasiparticle GW calculations, we demonstrate how uniaxial tensile strain can be utilized to optimize the electronic and optical properties of transition metal dichalcogenide lateral (in-plane) heterostructures such as MoX 2/WX 2 (X = S, Se, Te). We find that these lateral-type heterostructures may facilitate efficient electron–hole separation for light detection/harvesting and preserve their type II characteristic up to 12% of uniaxialmore » strain. Based on the strain-dependent bandgap and band offset, we show that uniaxial tensile strain can significantly increase the power conversion efficiency of these lateral heterostructures. Our results suggest that these strain-engineered lateral heterostructures are promising for optimizing optoelectronic device performance by selectively tuning the energetics of the bandgap.« less

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.

Synthesis and Thermal Analysis of Nano-Aluminum/Fluorinated Polyurethane Elastomeric Composites for Structural Energetics.

PubMed

Zhang, Xianyu; Kim, Jin Seuk; Kwon, Younghwan

2017-04-01

Here we describe the synthesis of polyurethane (PU)-based energetic nanocomposites loaded with nano-aluminum (n-Al) particles. The energetic nanocomposite was prepared by polyurethane reaction of poly(glycidyl azide-co-tetramethylene glycol) (PGT) prepolymers and IPDI/N-100 isocyanates with simultaneous catalyst-free azide-alkyne Click reaction in the presence of n-Al. Initial study carried out with various n-Al/fluorinated PGT blends and demonstrated the potential of fluorinated PGT prepolymer for an energetic PU matrix. Thermal analysis of n-Al/fluorinated PGT-based PU energetic nanocomposite was performed using DSC and TGA.

The Impact of Nanotechnology Energetics on the Department of Defense by 2035

DTIC Science & Technology

2010-02-17

Kaili Zhang, Daniel Esteve, Pierre Alphonse , Philippe Tailhades and Constantin Vahlas. “Nano-Energetic Materials for MEMS: A Review.” Journal of...on impact and the energetic compounds react. 16 Rossi, Carole, Kaili Zhang, Daniel Esteve, Pierre Alphonse , Philippe Tailhades and Constantin Vahlas...Rossi, Carole, Kaili Zhang, Daniel Esteve, Pierre Alphonse , Philippe Tailhades and Constantin Vahlas. “Nano-Energetic Materials for

Replacement policy of residential lighting optimized for cost, energy, and greenhouse gas emissions

NASA Astrophysics Data System (ADS)

Liu, Lixi; Keoleian, Gregory A.; Saitou, Kazuhiro

2017-11-01

Accounting for 10% of the electricity consumption in the US, artificial lighting represents one of the easiest ways to cut household energy bills and greenhouse gas (GHG) emissions by upgrading to energy-efficient technologies such as compact fluorescent lamps (CFL) and light emitting diodes (LED). However, given the high initial cost and rapidly improving trajectory of solid-state lighting today, estimating the right time to switch over to LEDs from a cost, primary energy, and GHG emissions perspective is not a straightforward problem. This is an optimal replacement problem that depends on many determinants, including how often the lamp is used, the state of the initial lamp, and the trajectories of lighting technology and of electricity generation. In this paper, multiple replacement scenarios of a 60 watt-equivalent A19 lamp are analyzed and for each scenario, a few replacement policies are recommended. For example, at an average use of 3 hr day-1 (US average), it may be optimal both economically and energetically to delay the adoption of LEDs until 2020 with the use of CFLs, whereas purchasing LEDs today may be optimal in terms of GHG emissions. In contrast, incandescent and halogen lamps should be replaced immediately. Based on expected LED improvement, upgrading LED lamps before the end of their rated lifetime may provide cost and environmental savings over time by taking advantage of the higher energy efficiency of newer models.

Extending the cost-benefit model of thermoregulation: high-temperature environments.

PubMed

Vickers, Mathew; Manicom, Carryn; Schwarzkopf, Lin

2011-04-01

The classic cost-benefit model of ectothermic thermoregulation compares energetic costs and benefits, providing a critical framework for understanding this process (Huey and Slatkin 1976 ). It considers the case where environmental temperature (T(e)) is less than the selected temperature of the organism (T(sel)), and it predicts that, to minimize increasing energetic costs of thermoregulation as habitat thermal quality declines, thermoregulatory effort should decrease until the lizard thermoconforms. We extended this model to include the case where T(e) exceeds T(sel), and we redefine costs and benefits in terms of fitness to include effects of body temperature (T(b)) on performance and survival. Our extended model predicts that lizards will increase thermoregulatory effort as habitat thermal quality declines, gaining the fitness benefits of optimal T(b) and maximizing the net benefit of activity. Further, to offset the disproportionately high fitness costs of high T(e) compared with low T(e), we predicted that lizards would thermoregulate more effectively at high values of T(e) than at low ones. We tested our predictions on three sympatric skink species (Carlia rostralis, Carlia rubrigularis, and Carlia storri) in hot savanna woodlands and found that thermoregulatory effort increased as thermal quality declined and that lizards thermoregulated most effectively at high values of T(e).

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.

Boosting protein stability with the computational design of β-sheet surfaces.

PubMed

Kim, Doo Nam; Jacobs, Timothy M; Kuhlman, Brian

2016-03-01

β-sheets often have one face packed against the core of the protein and the other facing solvent. Mutational studies have indicated that the solvent-facing residues can contribute significantly to protein stability, and that the preferred amino acid at each sequence position is dependent on the precise structure of the protein backbone and the identity of the neighboring amino acids. This suggests that the most advantageous methods for designing β-sheet surfaces will be approaches that take into account the multiple energetic factors at play including side chain rotamer preferences, van der Waals forces, electrostatics, and desolvation effects. Here, we show that the protein design software Rosetta, which models these energetic factors, can be used to dramatically increase protein stability by optimizing interactions on the surfaces of small β-sheet proteins. Two design variants of the β-sandwich protein from tenascin were made with 7 and 14 mutations respectively on its β-sheet surfaces. These changes raised the thermal midpoint for unfolding from 45°C to 64°C and 74°C. Additionally, we tested an empirical approach based on increasing the number of potential salt bridges on the surfaces of the β-sheets. This was not a robust strategy for increasing stability, as three of the four variants tested were unfolded. © 2016 The Protein Society.

Revealing the preferred interlayer orientations and stackings of two-dimensional bilayer gallium selenide crystals

DOE PAGES

Li, Xufan; Basile Carrasco, Leonardo A.; Yoon, Mina; ...

2015-01-21

Characterizing and controlling the interlayer orientations and stacking order of bilayer two-dimensional (2D) crystals and van der Waals (vdW) heterostructure is crucial to optimize their electrical and optoelectronic properties. The four polymorphs of layered gallium selenide (GaSe) that result from different layer stacking provide an ideal platform to study the stacking configurations in bilayer 2D crystals. Here, through a controllable vapor-phase deposition method we selectively grow bilayer GaSe crystals and investigate their two preferred 0° or 60° interlayer rotations. The commensurate stacking configurations (AA' and AB-stacking) in as-grown 2D bilayer GaSe crystals are clearly observed at the atomic scale andmore » the Ga-terminated edge structure are identified for the first time by using atomic-resolution scanning transmission electron microscopy (STEM). Theoretical analysis of the interlayer coupling energetics vs. interlayer rotation angle reveals that the experimentally-observed orientations are energetically preferred among the bilayer GaSe crystal polytypes. Here, the combined experimental and theoretical characterization of the GaSe bilayers afforded by these growth studies provide a pathway to reveal the atomistic relationships in interlayer orientations responsible for the electronic and optical properties of bilayer 2D crystals and vdW heterostructures.« less

Computational insights into crystal plane dependence of thermal activity of anion (C and N)-substituted titania.

PubMed

V, Sai Phani Kumar; Arya, Rahul; Deshpande, Parag A

2017-11-29

Geometry optimizations of anion (C and N) doped anatase TiO 2 were carried out by using DFT+U calculations. Various anion vacancy sites were examined to study the synergistic effects of anion doping accompanied with anion vacancy formation on lattice oxygen activation. Two non-identical crystal planes (0 0 1) and (1 0 0) were chosen for C and N substitutions. Energetically favoured N-vacancy pairs were identified on TiO 2 surfaces. Substitution of N along with anion vacancies at various sites was energetically more favoured than that of C-doping in bulk TiO 2 while the energies were comparable for surface substitutions. Bond length distributions due to the formation of differential bonds were determined. Net oxygen activation and accompanying reversible oxygen exchange capacities were compared for TiO 2-2x C x and TiO 2-3x N 2x . Substitution of C in the surface exposed (1 0 0) plane of TiO 2 resulted in 47.6% and 23.8% of bond elongation and compression, respectively, resulting in 23.8% of net oxygen activation which was higher when compared to N substitution in the (1 0 0) plane of TiO 2 resulting in a net oxygen activation of 17%.

Localized frustration and binding-induced conformational change in recognition of 5S RNA by TFIIIA zinc finger.

PubMed

Tan, Cheng; Li, Wenfei; Wang, Wei

2013-12-19

Protein TFIIIA is composed of nine tandemly arranged Cys2His2 zinc fingers. It can bind either to the 5S RNA gene as a transcription factor or to the 5S RNA transcript as a chaperone. Although structural and biochemical data provided valuable information on the recognition between the TFIIIIA and the 5S DNA/RNA, the involved conformational motions and energetic factors contributing to the binding affinity and specificity remain unclear. In this work, we conducted MD simulations and MM/GBSA calculations to investigate the binding-induced conformational changes in the recognition of the 5S RNA by the central three zinc fingers of TFIIIA and the energetic factors that influence the binding affinity and specificity at an atomistic level. Our results revealed drastic interdomain conformational changes between these three zinc fingers, involving the exposure/burial of several crucial DNA/RNA binding residues, which can be related to the competition between DNA and RNA for the binding of TFIIIA. We also showed that the specific recognition between finger 4/finger 6 and the 5S RNA introduces frustrations to the nonspecific interactions between finger 5 and the 5S RNA, which may be important to achieve optimal binding affinity and specificity.

Activating Aluminum Reactivity with Fluoropolymer Coatings for Improved Energetic Composite Combustion.

PubMed

McCollum, Jena; Pantoya, Michelle L; Iacono, Scott T

2015-08-26

Aluminum (Al) particles are passivated by an aluminum oxide (Al2O3) shell. Energetic blends of nanometer-sized Al particles with liquid perfluorocarbon-based oxidizers such as perfluoropolyethers (PFPE) excite surface exothermic reaction between fluorine and the Al2O3 shell. The surface reaction promotes Al particle reactivity. Many Al-fueled composites use solid oxidizers that induce no Al2O3 surface exothermicity, such as molybdenum trioxide (MoO3) or copper oxide (CuO). This study investigates a perfluorinated polymer additive, PFPE, incorporated to activate Al reactivity in Al-CuO and Al-MoO3. Flame speeds, differential scanning calorimetry (DSC), and quadrupole mass spectrometry (QMS) were performed for varying percentages of PFPE blended with Al/MoO3 or Al/CuO to examine reaction kinetics and combustion performance. X-ray photoelectron spectroscopy (XPS) was performed to identify product species. Results show that the performance of the thermite-PFPE blends is highly dependent on the bond dissociation energy of the metal oxide. Fluorine-Al-based surface reaction with MoO3 produces an increase in reactivity, whereas the blends with CuO show a decline when the PFPE concentration is increased. These results provide new evidence that optimizing Al combustion can be achieved through activating exothermic Al surface reactions.

New chemical sources of energy: A theoretical study

NASA Astrophysics Data System (ADS)

Chaban, Galina

The research presented in this dissertation employs methods of quantum chemistry for the search of highly energetic chemical compounds that can have applications as possible energy sources. The areas of research include: (1) improvement of orbital optimization methods for different types of wavefunctions which leads to substantial savings of computer time and memory; (2) predicting new high energy isomers for singlet and triplet states of Nsb3F and their kinetic stability with respect to isomerisation and dissociation reactions; (3) estimation of minimum energy reaction paths for dissociation reactions of high energy isomers of Nsb2Osb2 including potential energy barriers and minimum energy crossing points between the closest singlet and triplet states; (4) investigation of thermodynamic and kinetic stability of Van der Waals complexes M-Hsb2 (M = Li, Be, B, C, Na, Mg, Al, Si) that can play an important role in improvement of energetic properties of hydrogen based rocket fuels; (5) mapping of the potential energy surface for AlHsb2 compound in the region of crossing between sp2Bsb2 and sp2Asb1 electronic states and predicting the kinetic stability of Al complex, which suggests that Al may be among the promising candidates for inclusion into solid hydrogen for the purpose of energy storage.

Energy-efficient quantum frequency estimation

NASA Astrophysics Data System (ADS)

Liuzzo-Scorpo, Pietro; Correa, Luis A.; Pollock, Felix A.; Górecka, Agnieszka; Modi, Kavan; Adesso, Gerardo

2018-06-01

The problem of estimating the frequency of a two-level atom in a noisy environment is studied. Our interest is to minimise both the energetic cost of the protocol and the statistical uncertainty of the estimate. In particular, we prepare a probe in a ‘GHZ-diagonal’ state by means of a sequence of qubit gates applied on an ensemble of n atoms in thermal equilibrium. Noise is introduced via a phenomenological time-non-local quantum master equation, which gives rise to a phase-covariant dissipative dynamics. After an interval of free evolution, the n-atom probe is globally measured at an interrogation time chosen to minimise the error bars of the final estimate. We model explicitly a measurement scheme which becomes optimal in a suitable parameter range, and are thus able to calculate the total energetic expenditure of the protocol. Interestingly, we observe that scaling up our multipartite entangled probes offers no precision enhancement when the total available energy {\\boldsymbol{ \\mathcal E }} is limited. This is at stark contrast with standard frequency estimation, where larger probes—more sensitive but also more ‘expensive’ to prepare—are always preferred. Replacing {\\boldsymbol{ \\mathcal E }} by the resource that places the most stringent limitation on each specific experimental setup, would thus help to formulate more realistic metrological prescriptions.

On contribution of energetic and heavy ions to the plasma pressure: Storm Sept 27 - Oct 4, 2002

NASA Astrophysics Data System (ADS)

Kronberg, E. A.; Mouikis, C.; Kistler, L. M.; Dandouras, I. S.; Daly, P. W.; Welling, D. T.; Grigorenko, E. E.

2015-12-01

Contribution of the energetic ions (>> 40 keV) and of heavy ions into the total plasma pressure is often neglected. In this study we evaluate the contribution of these components for the storm observed from September 27 to October 4 in 2002. The thermal component of the pressure for the protons, helium and oxygen at 0--40 keV/q is measured by the Cluster/CIS/CODIF sensor. The contribution of the energetic ions at energies >> 40 keV is calculated from the Cluster/RAPID/IIMS observations. The results show that before the storm has initiated, the contribution of the energetic ions in to the total pressure is indeed negligible in the tail plasma sheet, less than ˜1%. However, with the storm development contribution of the energetic part becomes significant, up to ˜30%, towards the recovery phase and cannot be neglected. Heavy ions contribute to the 27% of the total pressure and half of them are energetic. The contribution of energetic ions to the pressure of the ring current (L≃5) is significant. The heavy ions play a dominant role in the plasma pressure, about 62% during the main phase of the magnetic storm. Half of them are energetic ions. The SWMF/BATS-R-US MHD model underestimates the contribution of the energetic and heavy ions in to the ion distribution in the magnetotail plasma sheet and the ring current. The ring current plasma pressure distorts the terrestrial internal magnetic field and defines magnetic storm. Therefore, it is essential to take in to account the contribution of the energetic and heavy ions.

Enhancement of In Situ Bioremediation of Energetic Compounds by Coupled Abiotic/Biotic Processes

DTIC Science & Technology

2007-08-01

reduced in the laboratory and successfully treat energetics (RDX, TNT, CL-20, NDMA ), chlorinated solvents (PCE, TCE, TCA, 1,1-DCE, cis-DCE), and...Fruchter, M Williams, V Vermeul, H Fredrickson, and K Thompson. 2006. In situ chemical reduction of sediments for TCE, energetics, and NDMA remediation...sediments for TCE, energetics, and NDMA remediation, Remediation of Chlorinated and Recalcitrant Compounds, Monterey, California, May 2006. Szecsody J

Upstream energetic ions under radial IMF - A critical test of the Fermi model

NASA Technical Reports Server (NTRS)

Sarris, E. T.; Krimigis, S. M.

1988-01-01

Eight years of interplanetary magnetic field (IMF) and energetic particle observations obtained by the IMP-8 spacecraft upstream from the bow shock have been surveyed, and 63 cases when the upstream IMF remained radial for extended periods of time (greater than 1 hour) have been accumulated. Of these, two cases have been selected during which measurable fluxes of ambient solar or corotating energetic particle events were absent. These conditions provide an excellent test to the theories of the origin of upstream energetic ions. It is shown that there are extended periods with radial IMF when no upstream energetic ions were detected. It is further shown that energetic ions in the range E of between 50 keV and 1 MeV, inclusive, are not continuously present but appear in bursts of intensities varying by more than an order of magnitude under persistently radial IMF. These measurements contradict a fundamental prediction of the Fermi mechanism for the origin of the upstream energetic ions, namely that such ions should always be present on radial IMF lines. The observations are consistent with the hypothesis that energetic (greater than about 50 keV) ions leak out from, and appear in the upstream medium sporadically, following the onset of magnetic activity within the magnetosphere.

Energetic efficiency, menstrual irregularity, and bone mineral density in elite professional female ballet dancers.

PubMed

Doyle-Lucas, Ashley F; Akers, Jeremy D; Davy, Brenda M

2010-01-01

Sports that emphasize low body weight for optimal performance, such as ballet, are associated with an increased prevalence of the female athlete triad (FT). Previous research in this area that involves dancers has been limited; the majority of studies have been performed on adolescents training in classical ballet, and not professional adult dancers. The purpose of this study is to compare the physical and behavioral characteristics of female elite ballet dancers to sedentary, recreationally active non-dancing controls, with regard to characteristics of the FT and energetic efficiency. Women aged 18 to 35 years were recruited as participants. The dancers (N = 15) and non-dancing controls (N = 15) were pair-matched via age (dancers: 24.3 ± 1.3 years; controls: 23.7 ± 0.9 years), body mass index (dancers: 18.9 ± 0.2; controls: 19.4 ± 0.2 kg/m 2 ), and fat-free mass (dancers: 44.3 ± 0.8; controls: 44.1 ± 0.9 kg). Assessments included habitual dietary intake using 4-day food records, self-reported physical activity, psychometric measures of eating behaviors, health and menstrual history, body composition and bone density (dual energy x-ray absorptiometry), and resting metabolic rate (RMR) assessed by indirect calorimetry. Characteristics of the FT, specifically menstrual irregularities (6 of 15 dancers reported irregular or no menses; 1 of 15 controls reported irregular menses) and low energy availability, were more prevalent in dancers than in pair-matched controls. Despite having a similar fat-free mass (FFM), dancers had a significantly lower absolute RMR (dancers: 1367 ± 27; controls: 1454 ± 34 kcal/d; p ≤ 0.05) and significantly lower RMR relative to FFM (dancers: 30.9 ± 0.6; controls: 33.1 ± 0.8 kcal/kg fat-free mass/d; p ≤ 0.05). Energy intake between dancers (1577 ± 89 kcal/d) and pair-matched controls (2075 ± 163 kcal/d) also differed significantly (p ≤ 0.01). Six of the 15 dancers met the criteria for the FT (including low bone mineral density, menstrual irregularities, and eating pathology accompanied by low energy availability) and, therefore, represent a population of individuals afflicted with this disorder. These findings provide insight as to the metabolic impact of chronic energy restriction, and suggest that alterations in RMR (i.e., energetic efficiency) may be an indicator of low energy availability. Future larger-scale studies are warranted to address this possibility. Interventions aimed at increasing energy availability in elite female ballet dancers may be needed to promote optimal health status.

Helicon wave excitation to produce energetic electrons for manufacturing semiconductors

DOEpatents

Molvik, Arthur W.; Ellingboe, Albert R.

1998-01-01

A helicon plasma source is controlled by varying the axial magnetic field or rf power controlling the formation of the helicon wave. An energetic electron current is carried on the wave when the magnetic field is 90 G; but there is minimal energetic electron current when the magnetic field is 100 G in one particular plasma source. Similar performance can be expected from other helicon sources by properly adjusting the magnetic field and power to the particular geometry. This control for adjusting the production of energetic electrons can be used in the semiconductor and thin-film manufacture process. By applying energetic electrons to the insulator layer, such as silicon oxide, etching ions are attracted to the insulator layer and bombard the insulator layer at higher energy than areas that have not accumulated the energetic electrons. Thus, silicon and metal layers, which can neutralize the energetic electron currents will etch at a slower or non-existent rate. This procedure is especially advantageous in the multilayer semiconductor manufacturing because trenches can be formed that are in the range of 0.18-0.35 mm or less.

Helicon wave excitation to produce energetic electrons for manufacturing semiconductors

DOEpatents

Molvik, A.W.; Ellingboe, A.R.

1998-10-20

A helicon plasma source is controlled by varying the axial magnetic field or rf power controlling the formation of the helicon wave. An energetic electron current is carried on the wave when the magnetic field is 90 G; but there is minimal energetic electron current when the magnetic field is 100 G in one particular plasma source. Similar performance can be expected from other helicon sources by properly adjusting the magnetic field and power to the particular geometry. This control for adjusting the production of energetic electrons can be used in the semiconductor and thin-film manufacture process. By applying energetic electrons to the insulator layer, such as silicon oxide, etching ions are attracted to the insulator layer and bombard the insulator layer at higher energy than areas that have not accumulated the energetic electrons. Thus, silicon and metal layers, which can neutralize the energetic electron currents will etch at a slower or non-existent rate. This procedure is especially advantageous in the multilayer semiconductor manufacturing because trenches can be formed that are in the range of 0.18--0.35 mm or less. 16 figs.

Energetic neutral particles from Jupiter and Saturn

NASA Astrophysics Data System (ADS)

Cheng, A. F.

1986-04-01

The Voyager 1 spacecraft has detected energetic neutral particles escaping from the magnetospheres of Jupiter and Saturn. These energetic neutrals are created in charge exchange reactions between radiation belt ions and ambient atoms or molecules in the magnetosphere. If the Io torus is assumed to be the dominant Jovian source region for energetic neutrals, the Voyager observations can be used to infer upper limits to the average ion intensities there below about 200 keV. No readily interpretable in-situ measurements are available in the Io torus at these energies. The middle and outer Jovian magnetospheres may also be a significant source of energetic neutrals. At Saturn, the observed neutral particle count rates are too high to be explained by charge exchange between fast protons and H atoms of the Titan torus. Most of the energetic neutrals may be produced by charge exchanges between heavy ions and a neutral cloud containing H2O in Saturn's inner magnetosphere. If so, the Voyager measurements of energetic neutral fluxes would be the first detected emissions from this region of Saturn's magnetosphere.

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

NASA Astrophysics Data System (ADS)

Wang, J.; Zhong, Q.

2017-12-01

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

Structural transition of (InSb)n clusters at n = 6-10

NASA Astrophysics Data System (ADS)

Lu, Qi Liang; Luo, Qi Quan; Huang, Shou Guo; Li, Yi De

2016-10-01

An optimization strategy combining global semi-empirical quantum mechanical search with all-electron density functional theory was adopted to determine the lowest energy structure of (InSb)n clusters with n = 6-10. A new structural growth pattern of the clusters was observed. The lowest energy structures of (InSb)6 and (InSb)8 were different from that of previously reported results. Competition existed between core-shell and cage-like structures of (InSb)8. The structural transition of (InSb)n clusters occurred at size n = 8-9. For (InSb)9 and (InSb)10 clusters, core-shell structure were more energetically favorable than the cage. The corresponding electronic properties were investigated.

Broken-Plane Maneuver Applications for Earth to Mars Trajectories

NASA Technical Reports Server (NTRS)

Abilleira, Fernando

2007-01-01

Optimization techniques are critical when investigating Earth to Mars trajectories since they have the potential of reducing the total (delta)V of a mission. A deep space maneuver (DSM) executed during the cruise may improve a trajectory by reducing the total mission V. Nonetheless, DSMs not only may improve trajectory performance (from an energetic point of view) but also open up new families of trajectories that would satisfy very specific mission requirements not achievable with ballistic trajectories. In the following pages, various specific examples showing the potential advantages of the usage of broken plane maneuvers will be introduced. These examples correspond to possible scenarios for Earth to Mars trajectories during the next decade (2010-2020).

Nonlinear Breit–Wheeler pair creation with bremsstrahlung γ rays

NASA Astrophysics Data System (ADS)

Blackburn, T. G.; Marklund, M.

2018-05-01

Electron–positron pairs are produced through the Breit–Wheeler process when energetic photons traverse electromagnetic fields of sufficient strength. Here we consider a possible experimental geometry for observation of pair creation in the highly nonlinear regime, in which bremsstrahlung of an ultrarelativistic electron beam in a high-Z target is used to produce γ rays that collide with a counter-propagating laser pulse. We show how the target thickness may be chosen to optimize the yield of Breit–Wheeler positrons, and verify our analytical predictions with simulations of the cascade in the material and in the laser pulse. The electron beam energy and laser intensity required are well within the capability of today’s high-intensity laser facilities.

Doping- and irradiation-controlled pinning of vortices in BaFe 2 (As 1 - x P x ) 2 single crystals

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

Fang, L.; Jia, Y.; Schlueter, J. A.

We report on the systematic evolution of vortex pinning behavior in isovalent doped single crystals of BaFe 2 (As 1 - x P x ) 2 . Proceeding from optimal doped to overdoped samples, we find a clear transformation of the magnetization hysteresis from a fishtail behavior to a distinct peak effect, followed by a reversible magnetization and Bean-Livingston surface barriers. Strong point pinning dominates the vortex behavior at low fields whereas weak collective pinning determines the behavior at higher fields. In addition to doping effects, we show that particle irradiation by energetic protons can tune vortex pinning in thesemore » materials.« less

Doping- and irradiation-controlled pinning of vortices in BaFe{<_2}(As{<_1-x}P{<_x}){<_2} single crystals.

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

Fang, L.; Jia, Y.; Schlueter, J. A.

We report on the systematic evolution of vortex pinning behavior in isovalent doped single crystals of BaFe{sub 2}(As{sub 1-x}P{sub x}){sub 2}. Proceeding from optimal doped to overdoped samples, we find a clear transformation of the magnetization hysteresis from a fishtail behavior to a distinct peak effect, followed by a reversible magnetization and Bean-Livingston surface barriers. Strong point pinning dominates the vortex behavior at low fields whereas weak collective pinning determines the behavior at higher fields. In addition to doping effects, we show that particle irradiation by energetic protons can tune vortex pinning in these materials.

Final report on the oxidation of energetic materials in supercritical water. Final Air Force report

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

Buelow, S.J.; Allen, D.; Anderson, G.K.

1995-04-03

The objective of this project was to determine the suitability of oxidation in supercritical fluids (SCO), particularly water (SCWO), for disposal of propellants, explosives, and pyrotechnics (PEPs). The SCO studies of PEPs addressed the following issues: The efficiency of destruction of the substrate. The products of destruction contained in the effluents. Whether the process can be conducted safely on a large scale. Whether energy recovery from the process is economically practicable. The information essential for process development and equipment design was also investigated, including issues such as practical throughput of explosives through a SCWO reactor, reactor materials and corrosion, andmore » models for process design and optimization.« less

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

Ellis, Ross J.; Brigham, Derek M.; Delmau, Laetitia

The subtle energetic differences underpinning adjacent lanthanide discrimination are explored with diglycolamide ligands. Our approach converges liquid–liquid extraction experiments with solution-phase X-ray absorption spectroscopy (XAS) and density functional theory (DFT) simulations, spanning the lanthanide series. The homoleptic [(DGA)3Ln]3+ complex was confirmed in the organic extractive solution by XAS, and this was modeled using DFT. An interplay between steric strain and coordination energies apparently gives rise to a nonlinear trend in discriminatory lanthanide ion complexation across the series. Our results highlight the importance of optimizing chelate molecular geometry to account for both coordination interactions and strain energies when designing new ligandsmore » for efficient adjacent lanthanide separation for rare-earth refining.« less

Simulating Terrestrial Gamma-ray Flashes using SWORD (Invited)

NASA Astrophysics Data System (ADS)

Gwon, C.; Grove, J.; Dwyer, J. R.; Mattson, K.; Polaski, D.; Jackson, L.

2013-12-01

We report on simulations of the relativistic feedback discharges involved with the production of terrestrial gamma-ray flashes (TGFs). The simulations were conducted using Geant4 using the SoftWare for the Optimization of Radiation Detectors (SWORD) framework. SWORD provides a graphical interface for setting up simulations in select high-energy radiation transport engines. Using Geant4, we determine avalanche length, the energy spectrum of the electrons and gamma-rays as they leave the field region, and the feedback factor describing the degree to which the production of energetic particles is self-sustaining. We validate our simulations against previous work in order to determine the reliability of our results. This work is funded by the Office of Naval Research.

Rapid cycloaddition of a diazo group with an unstrained dipolarophile.

PubMed

Aronoff, Matthew R; Gold, Brian; Raines, Ronald T

2016-06-01

The cycloaddition of a diazoacetamide with ethyl 4,4,4-trifluorocrotonate proceeds with k = 0.1 M -1 s -1 . This second-order rate constant rivals those of optimized strain-promoted azide- alkyne cycloadditions, even though the reaction does not release strain. The regioselectivity and a computational distortion/interaction analysis of the reaction energetics are consistent with the formation of an N-H…F-C hydrogen bond in the transition state and the electronic character of the trifluorocrotonate. Analogous reactions with an azidoacetamide dipole or with an acrylate or crotonate dipolarophile were much slower. These findings suggest a new strategy for the design of diazo-selective reagents for chemical biology.

STUDY OF THERMAL SENSITIVITY AND THERMAL EXPLOSION VIOLENCE OF ENERGETIC MATERIALS IN THE LLNL ODTX SYSTEM

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

HSU, P C; Hust, G; May, C

Some energetic materials may explode at fairly low temperatures and the violence from thermal explosion may cause a significant damage. Thus it is important to understand the response of energetic materials to thermal insults for safe handling and storage of energetic materials. The One Dimensional Time to Explosion (ODTX) system at the Lawrence Livermore National Laboratory can measure times to explosion, lowest explosion temperatures, and determine kinetic parameters of energetic materials. Samples of different configurations can be tested in the system. The ODTX testing can also generate useful data for determining thermal explosion violence of energetic materials. We also performedmore » detonation experiments of LX-10 in aluminum anvils to determine the detonation violence and validated the Zerilli Armstrong aluminum model. Results of the detonation experiments agreed well with the model prediction.« less

Energetic particle influences in Earth's atmosphere

NASA Astrophysics Data System (ADS)

Aplin, Karen; Harrison, R. Giles; Nicoll, Keri; Rycroft, Michael; Briggs, Aaron

2016-04-01

Energetic particles from outer space, known as galactic cosmic rays, constantly ionise the entire atmosphere. During strong solar storms, solar energetic particles can also reach the troposphere and enhance ionisation. Atmospheric ionisation generates cluster ions. These facilitate current flow in the global electric circuit, which arises from charge separation in thunderstorms driven by meteorological processes. Energetic particles, whether solar or galactic in origin, may influence the troposphere and stratosphere through a range of different mechanisms, each probably contributing a small amount. Some of the suggested processes potentially acting over a wide spatial area in the troposphere include enhanced scavenging of charged aerosol particles, modification of droplet or droplet-droplet behavior by charging, and the direct absorption of infra-red radiation by the bending and stretching of hydrogen bonds inside atmospheric cluster-ions. As well as reviewing the proposed mechanisms by which energetic particles modulate atmospheric properties, we will also discuss new instrumentation for measurement of energetic particles in the atmosphere.

Physics of Alfvén waves and energetic particles in burning plasmas

NASA Astrophysics Data System (ADS)

Chen, Liu; Zonca, Fulvio

2016-01-01

Dynamics of shear Alfvén waves and energetic particles are crucial to the performance of burning fusion plasmas. This article reviews linear as well as nonlinear physics of shear Alfvén waves and their self-consistent interaction with energetic particles in tokamak fusion devices. More specifically, the review on the linear physics deals with wave spectral properties and collective excitations by energetic particles via wave-particle resonances. The nonlinear physics deals with nonlinear wave-wave interactions as well as nonlinear wave-energetic particle interactions. Both linear as well as nonlinear physics demonstrate the qualitatively important roles played by realistic equilibrium nonuniformities, magnetic field geometries, and the specific radial mode structures in determining the instability evolution, saturation, and, ultimately, energetic-particle transport. These topics are presented within a single unified theoretical framework, where experimental observations and numerical simulation results are referred to elucidate concepts and physics processes.

The effect of obesity on the contractile performance of isolated mouse soleus, EDL, and diaphragm muscles.

PubMed

Tallis, Jason; Hill, Cameron; James, Rob S; Cox, Val M; Seebacher, Frank

2017-01-01

Obesity affects the major metabolic and cellular processes involved in skeletal muscle contractility. Surprisingly, the effect of obesity on isolated skeletal muscle performance remains unresolved. The present study is the first to examine the muscle-specific changes in contractility following dietary-induced obesity using an isolated muscle work-loop (WL) model that more closely represents in vivo muscle performance. Following 16-wk high-calorific feeding, soleus (SOL), extensor digitorum longus (EDL), and diaphragm (DIA) were isolated from female (CD-1) mice, and contractile performance was compared against a lean control group. Obese SOL produced greater isometric force; however, isometric stress (force per unit muscle area), absolute WL power, and normalized WL power (watts per kilogram muscle mass) were unaffected. Maximal isometric force and absolute WL power of the EDL were similar between groups. For both EDL and DIA, isometric stress and normalized WL power were reduced in the obese groups. Obesity caused a significant reduction in fatigue resistance in all cases. Our findings demonstrate a muscle-specific reduction in contractile performance and muscle quality that is likely related to in vivo mechanical role, fiber type, and metabolic profile, which may in part be related to changes in myosin heavy chain expression and AMP-activated protein kinase activity. These results infer that, beyond the additional requirement of moving a larger body mass, functional performance and quality of life may be further limited by poor muscle function in obese individuals. As such, a reduction in muscle performance may be a substantial contributor to the negative cycle of obesity. The effect of obesity on isolated muscle function is surprisingly underresearched. The present study is the first to examine the effects of obesity on isolated muscle performance using a method that more closely represents real-world muscle function. This work uniquely establishes a muscle-specific profile of mechanical changes in relation to underpinning mechanisms. These findings may be important to understanding the negative cycle of obesity and in designing interventions for improving weight status. Copyright © 2017 the American Physiological Society.

Comparison between X-rays spectra and their effective energies in small animal CT tomographic imaging and dosimetry.

PubMed

Hamdi, Mahdjoub; Mimi, Malika; Bentourkia, M'hamed

2017-03-01

Small animal CT imaging and dosimetry usually rely on X-ray radiation produced by X-ray tubes. These X-rays typically cover a large energy range. In this study, we compared poly-energetic X-ray spectra against estimated equivalent (effective) mono-energetic beams with the same number of simulated photons for small animal CT imaging and dosimetry applications. Two poly-energetic X-ray spectra were generated from a tungsten anode at 50 and 120 kVp. The corresponding effective mono-energetic beams were established as 36 keV for the 50 kVp spectrum and 49.5 keV for the 120 kVp spectrum. To assess imaging applications, we investigated the spatial resolution by a tungsten wire, and the contrast-to-noise ratio in a reference phantom and in a realistic mouse phantom. For dosimetry investigation, we calculated the absorbed dose in a segmented digital mouse atlas in the skin, fat, heart and bone tissues. Differences of 2.1 and 2.6% in spatial resolution were respectively obtained between the 50 and 120 kVp poly-energetic spectra and their respective 36 and 49.5 keV mono-energetic beams. The differences in contrast-to-noise ratio between the poly-energetic 50 kVp spectrum and its corresponding mono-energetic 36 keV beam for air, fat, brain and bone were respectively -2.9, -0.2, 11.2 and -4.8%, and similarly between the 120 kVp and its effective energy 49.5 keV: -11.3, -20.2, -4.2 and -13.5%. Concerning the absorbed dose, for the lower X-ray beam energies, 50 kVp against 36 keV, the poly-energetic radiation doses were higher than the mono-energetic doses. Instead, for the higher X-ray beam energies, 120 kVp and 49.5 keV, the absorbed dose to the bones and lungs were higher for the mono-energetic 49.5 keV. The intensity and energy of the X-ray beam spectrum have an impact on both imaging and dosimetry in small animal studies. Simulations with mono-energetic beams should take into account these differences in order to study biological effects or to be compared to experimental data.

Method for forming energetic nanopowders

DOEpatents

Lee, Kien-Yin; Asay, Blaine W.; Kennedy, James E.

2013-10-15

A method for the preparation of neat energetic powders, having nanometer dimensions, is described herein. For these neat powder, a solution of a chosen energetic material is prepared in an aprotic solvent and later combined with liquid hexane that is miscible with such solvent. The energetic material chosen is less soluble in the liquid hexane than in the aprotic solvent and the liquid hexane is cooled to a temperature that is below that of the solvent solution. In order to form a precipitate of said neat powders, the solvent solution is rapidly combined with the liquid hexane. When the resulting precipitate is collected, it may be dried and filtered to yield an energetic nanopowder material.

Safer energetic materials by a nanotechnological approach.

PubMed

Siegert, Benny; Comet, Marc; Spitzer, Denis

2011-09-01

Energetic materials - explosives, thermites, populsive powders - are used in a variety of military and civilian applications. Their mechanical and electrostatic sensitivity is high in many cases, which can lead to accidents during handling and transport. These considerations limit the practical use of some energetic materials despite their good performance. For industrial applications, safety is one of the main criteria for selecting energetic materials. The sensitivity has been regarded as an intrinsic property of a substance for a long time. However, in recent years, several approaches to lower the sensitivity of a given substance, using nanotechnology and materials engineering, have been described. This feature article gives an overview over ways to prepare energetic (nano-)materials with a lower sensitivity.

Xenon Defects in Uranium Dioxide From First Principles and Interatomic Potentials

NASA Astrophysics Data System (ADS)

Thompson, Alexander

In this thesis, we examine the defect energetics and migration energies of xenon atoms in uranium dioxide (UO2) from first principles and interatomic potentials. We also parameterize new, accurate interatomic potentials for xenon and uranium dioxide. To achieve accurate energetics and provide a foundation for subsequent calculations, we address difficulties in finding consistent energetics within Hubbard U corrected density functional theory (DFT+U). We propose a method of slowly ramping the U parameter in order to guide the calculation into low energy orbital occupations. We find that this method is successful for a variety of materials. We then examine the defect energetics of several noble gas atoms in UO2 for several different defect sites. We show that the energy to incorporate large noble gas atoms into interstitial sites is so large that it is energetically favorable for a Schottky defect cluster to be created to relieve the strain. We find that, thermodynamically, xenon will rarely ever be in the interstitial site of UO2. To study larger defects associated with the migration of xenon in UO 2, we turn to interatomic potentials. We benchmark several previously published potentials against DFT+U defect energetics and migration barriers. Using a combination of molecular dynamics and nudged elastic band calculations, we find a new, low energy migration pathway for xenon in UO2. We create a new potential for xenon that yields accurate defect energetics. We fit this new potential with a method we call Iterative Potential Refinement that parameterizes potentials to first principles data via a genetic algorithm. The potential finds accurate energetics for defects with relatively low amounts of strain (xenon in defect clusters). It is important to find accurate energetics for these sorts of low-strain defects because they essentially represent small xenon bubbles. Finally, we parameterize a new UO2 potential that simultaneously yields accurate vibrational properties and defect energetics, important properties for UO2 because of the high temperature and defective reactor environment.. Previously published potentials could only yield accurate defect energetics or accurate phonons, but never both.

Transmission and Emission of Solar Energetic Particles in Semi-transparent Shocks

NASA Astrophysics Data System (ADS)

Kocharov, Leon; Laitinen, Timo; Usoskin, Ilya; Vainio, Rami

2014-06-01

While major solar energetic particle (SEP) events are associated with coronal mass ejection (CME)-driven shocks in solar wind, accurate SEP measurements reveal that more than one component of energetic ions exist in the beginning of the events. Solar electromagnetic emissions, including nuclear gamma-rays, suggest that high-energy ions could also be accelerated by coronal shocks, and some of those particles could contribute to SEPs in interplanetary space. However, the CME-driven shock in solar wind is thought to shield any particle source beneath the shock because of the strong scattering required for the diffusive shock acceleration. In this Letter, we consider a shock model that allows energetic particles from the possible behind-shock source to appear in front of the shock simultaneously with SEPs accelerated by the shock itself. We model the energetic particle transport in directions parallel and perpendicular to the magnetic field in a spherical shock expanding through the highly turbulent magnetic sector with an embedded quiet magnetic tube, which makes the shock semi-transparent for energetic particles. The model energy spectra and time profiles of energetic ions escaping far upstream of the shock are similar to the profiles observed during the first hour of some gradual SEP events.

Reduction and analysis of ATS-6 data

NASA Technical Reports Server (NTRS)

Paulikas, G. A.; Blake, J. B.

1977-01-01

Results obtained from the analysis of data returned by the energetic particle spectrometer on ATS 6 are presented. The study of the energetic electron environment and the effects of the solar wind parameters on the energetic electrons trapped at the synchronous altitude are emphasized.

Bringing home the trash: do colony-based differences in foraging distribution lead to increased plastic ingestion in Laysan albatrosses?

PubMed

Young, Lindsay C; Vanderlip, Cynthia; Duffy, David C; Afanasyev, Vsevolod; Shaffer, Scott A

2009-10-28

When searching for prey, animals should maximize energetic gain, while minimizing energy expenditure by altering their movements relative to prey availability. However, with increasing amounts of marine debris, what once may have been 'optimal' foraging strategies for top marine predators, are leading to sub-optimal diets comprised in large part of plastic. Indeed, the highly vagile Laysan albatross (Phoebastria immutabilis) which forages throughout the North Pacific, are well known for their tendency to ingest plastic. Here we examine whether Laysan albatrosses nesting on Kure Atoll and Oahu Island, 2,150 km apart, experience different levels of plastic ingestion. Twenty two geolocators were deployed on breeding adults for up to two years. Regurgitated boluses of undigestable material were also collected from chicks at each site to compare the amount of plastic vs. natural foods. Chicks from Kure Atoll were fed almost ten times the amount of plastic compared to chicks from Oahu despite boluses from both colonies having similar amounts of natural food. Tracking data indicated that adults from either colony did not have core overlapping distributions during the early half of the breeding period and that adults from Kure had a greater overlap with the putative range of the Western Garbage Patch corroborating our observation of higher plastic loads at this colony. At-sea distributions also varied throughout the year suggesting that Laysan albatrosses either adjusted their foraging behavior according to constraints on time away from the nest or to variation in resources. However, in the non-breeding season, distributional overlap was greater indicating that the energy required to reach the foraging grounds was less important than the total energy available. These results demonstrate how a marine predator that is not dispersal limited alters its foraging strategy throughout the reproductive cycle to maximize energetic gain and how this has led to differences in plastic ingestion.

Analysis of Alfven eigenmode destabilization in DIII-D high poloidal β discharges using a Landau closure model

NASA Astrophysics Data System (ADS)

Varela, J.; Spong, D. A.; Garcia, L.; Huang, J.; Murakami, M.; Garofalo, A. M.; Qian, J. P.; Holcomb, C. T.; Hyatt, A. W.; Ferron, J. R.; Collins, C. S.; Ren, Q. L.; McClenaghan, J.; Guo, W.

2018-07-01

Alfvén eigenmodes are destabilized at the DIII-D pedestal during transient beta drops in high poloidal β discharges with internal transport barriers (ITBs), driven by n  =  1 external kink modes, leading to energetic particle losses. There are two different scenarios in the thermal β recovery phase: with bifurcation (two instability branches with different frequencies) or without bifurcation (single instability branch). We use the reduced MHD equations in a full 3D system, coupled with equations of density and parallel velocity moments for the energetic particles as well as the geodesic acoustic wave dynamics, to study the properties of the instabilities observed in the DIII-D high poloidal β discharges and identify the conditions to trigger the bifurcation. The simulations suggest that instabilities with lower frequency in the bifurcation case are ballooning modes driven at the plasma pedestal, while the instability branch with higher frequencies are low n (n  <  4) toroidal Alfvén eigenmodes nearby the pedestal. The reverse shear region between the middle and plasma periphery in the non-bifurcated case avoids the excitation of ballooning modes at the pedestal, although toroidal Alfvén eigenmodes and reverse shear Alfvén eigenmodes are unstable in the reverse shear region. The n  =  1 and n  =  2 Alfvén eigenmode activity can be suppressed or minimized if the neutral beam injector (NBI) intensity is lower than the experimental value (). In addition, if the beam energy or neutral beam injector voltage is lower than in the experiment (), the resonance between beam and thermal plasma is weaker. The and 6 AE activity can not be fully suppressed, although the growth rate and frequency is smaller for an optimized neutral beam injector operation regime. In conclusion, AE activity in high poloidal β discharges can be minimized for optimized NBI operation regimes.

B38: an all-boron fullerene analogue

NASA Astrophysics Data System (ADS)

Lv, Jian; Wang, Yanchao; Zhu, Li; Ma, Yanming

2014-09-01

Fullerene-like structures formed by elements other than carbon have long been sought. Finding all-boron (B) fullerene-like structures is challenging due to the geometrical frustration arising from competitions among various structural motifs. We report here the prediction of a B38 fullerene analogue found through first-principles swarm structure searching calculations. The structure is highly symmetric and consists of 56 triangles and four hexagons, which provide an optimal void in the center of the cage. Energetically, it is more favorable than the planar and tubular structures, and possesses an unusually high chemical stability: a large energy gap (~2.25 eV) and a high double aromaticity, superior to those of most aromatic quasi-planar B12 and double-ring B20 clusters. Our findings represent a key step forward towards to the understanding of structures of medium-sized B clusters and map out the experimental direction of the synthesis of an all-B fullerene analogue.Fullerene-like structures formed by elements other than carbon have long been sought. Finding all-boron (B) fullerene-like structures is challenging due to the geometrical frustration arising from competitions among various structural motifs. We report here the prediction of a B38 fullerene analogue found through first-principles swarm structure searching calculations. The structure is highly symmetric and consists of 56 triangles and four hexagons, which provide an optimal void in the center of the cage. Energetically, it is more favorable than the planar and tubular structures, and possesses an unusually high chemical stability: a large energy gap (~2.25 eV) and a high double aromaticity, superior to those of most aromatic quasi-planar B12 and double-ring B20 clusters. Our findings represent a key step forward towards to the understanding of structures of medium-sized B clusters and map out the experimental direction of the synthesis of an all-B fullerene analogue. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr01846j

Safer energetic materials by a nanotechnological approach

NASA Astrophysics Data System (ADS)

Siegert, Benny; Comet, Marc; Spitzer, Denis

2011-09-01

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

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 Electron Injections Deep Into the Inner Magnetosphere: A Result of the Subauroral Polarization Stream (SAPS) Potential Drop

NASA Astrophysics Data System (ADS)

Lejosne, Solène; Kunduri, B. S. R.; Mozer, F. S.; Turner, D. L.

2018-05-01

It has been reported that the dynamics of energetic (tens to hundreds of keV) electrons and ions is inconsistent with the theoretical picture in which the large-scale electric field is a superposition of corotation and convection electric fields. Combining one year of measurements by the Super Dual Auroral Radar Network, DMSP F-18, and the Van Allen Probes, we show that subauroral polarization streams (SAPSs) are observed when energetic electrons have penetrated below L = 4. Outside the plasmasphere in the premidnight region, potential energy is subtracted from the total energy of ions and added to the total energy of electrons during SAPS onset. This potential energy is converted into radial motion as the energetic particles drift around Earth and leave the SAPS azimuthal sector. As a result, energetic electrons are injected deeper than energetic ions when SAPSs are included in the large-scale electric field picture, in line with observations.

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.

Density functional theory study of homologous organometallic molecules of the [RhXL2]2 (X=Cl, Br, or I; L=CO, PH3, or PF3) type

NASA Astrophysics Data System (ADS)

Seuret, P.; Weber, J.; Wesolowski, T. A.

Density functional theory generalized gradient approximation calculations, which were tested in our previous detailed study of [RhCl(PF3)2]2 (Seuret et al., 2003, Phys. Chem. chem. Phys., 5, 268-274), were applied for a series of homologous organometallic compounds of the [RhXL2]2 (X = Cl, Br, or I; L = CO, PH3, or PF3) type. Various properties of the studied compounds were obtained. Optimized geometries of [RhCl(PH3)2]2 and [RhCl(CO)2]2 are in very good agreement with available experimental data. Geometries of other compounds as well as other properties (thermochemistry of selected fragmentation channels, barriers to structural changes, frontier orbitals) which are not available experimentally were predicted. All the considered compounds are not planar. Enforcing planarity of the central [RhX]2 moiety requires only a small energetic cost ranging from 2.2 to 3.9 kcal mol-1. The analysis of frontier orbitals indicates that the metals provide the most favourable site for the electrophilic attack in all considered compounds. The analysis of the shape of the lowest unoccupied molecular orbitals indicates that the halogens and ligands provide the most favourable site for the nucleophilic attack for [RhCl(CO)2]2 or [RhCl(PF3)2]. For [RhBr(PF3)2]2, [RhI(PF3)2]2 and [RhCl(PH3)2]2, the nucleophilic attack on the halogen is less probable. Except for [RhCl(CO)2]2, the least energetically expensive decomposition channel involves initial separation of ligands. For [RhCl(CO)2]2, its decomposition into the RhCl(CO)2 fragments was found to be the least energetically expensive fragmentation reaction which is probably one of the reasons for the known catalytic activity of this compound.

When Is Ligand p Ka a Good Descriptor for Catalyst Energetics? In Search of Optimal CO2 Hydration Catalysts.

PubMed

Kim, Jeong Yun; Kulik, Heather J

2018-05-10

We present a detailed study of nearly 70 Zn molecular catalysts for CO 2 hydration from four diverse ligand classes ranging from well-studied carbonic anhydrase mimics (e.g., cyclen) to new structures we obtain by leveraging diverse hits from large organic libraries. Using microkinetic analysis and establishing linear free energy relationships, we confirm that turnover is sensitive to the relative thermodynamic stability of reactive hydroxyl and bound bicarbonate moieties. We observe a wide range of thermodynamic stabilities for these intermediates, showing up to 6 kcal/mol improvement over well-studied cyclen catalysts. We observe a good correlation between the p K a of the Zn-OH 2 moiety and the resulting relative stability of hydroxyl moieties over bicarbonate, which may be rationalized by the dominant effect of the difference in higher Zn-OH bond order in comparison to weaker bonding in bicarbonate and water. A direct relationship is identified between isolated organic ligand p K a and the p K a of a bound water molecule on the catalyst. Thus, organic ligand p K a , which is intuitive, easy to compute or tabulate, and much less sensitive to electronic structure method choice than whole-catalyst properties, is a good quantitative descriptor for predicting the effect of through-bond electronic effects on relative CO 2 hydration energetics. We expect this to be applicable to other reactions where is it essential to stabilize turnover-determining hydroxyl species with respect to more weakly bound moieties. Finally, we note exceptions for rigid ligands (e.g., porphyrins) that are observed to preferentially stabilize hydroxyl over bicarbonate without reducing p K a values as substantially. We expect the strategy outlined here, to (i) curate diverse ligands from large organic libraries and (ii) identify when ligand-only properties can determine catalyst energetics, to be broadly useful for both experimental and computational catalyst design.

Incubation behavior adjustments, driven by ambient temperature variation, improve synchrony between hatch dates and caterpillar peak in a wild bird population.

PubMed

Simmonds, Emily G; Sheldon, Ben C; Coulson, Tim; Cole, Ella F

2017-11-01

For organisms living in seasonal environments, synchronizing the peak energetic demands of reproduction with peak food availability is a key challenge. Understanding the extent to which animals can adjust behavior to optimize reproductive timing, and the cues they use to do this, is essential for predicting how they will respond to future climate change. In birds, the timing of peak energetic demand is largely determined by the timing of clutch initiation; however, considerable alterations can still occur once egg laying has begun. Here, we use a wild population of great tits ( Parus major ) to quantify individual variation in different aspects of incubation behavior (onset, duration, and daily intensity) and conduct a comprehensive assessment of the causes and consequences of this variation. Using a 54-year dataset, we demonstrate that timing of hatching relative to peak prey abundance (synchrony) is a better predictor of reproductive success than clutch initiation or clutch completion timing, suggesting adjustments to reproductive timing via incubation are adaptive in this species. Using detailed in-nest temperature recordings, we found that postlaying, birds improved their synchrony with the food peak primarily by varying the onset of incubation, with duration changes playing a lesser role. We then used a sliding time window approach to explore which spring temperature cues best predict variance in each aspect of incubation behavior. Variation in the onset of incubation correlated with mean temperatures just prior to laying; however, incubation duration could not be explained by any of our temperature variables. Daily incubation intensity varied in response to daily maximum temperatures throughout incubation, suggesting female great tits respond to temperature cues even in late stages of incubation. Our results suggest that multiple aspects of the breeding cycle influence the final timing of peak energetic demand. Such adjustments could compensate, in part, for poor initial timing, which has significant fitness impacts.

Theoretical and experimental consideration of the reactions between VxOy+ and ethylene.

PubMed

Justes, Dina R; Mitrić, Roland; Moore, Nelly A; Bonacić-Koutecký, Vlasta; Castleman, A Welford

2003-05-21

We present joint theoretical and experimental results which provide evidence for the selectivity of V(x)O(y)(+) clusters in reactions toward ethylene due to the charge and different oxidation states of vanadium for different cluster sizes. Density functional calculations were performed on the reactions between V(x)O(y)(+) and ethylene, allowing us to identify the structure-reactivity relationship and to corroborate the experimental results obtained by Castleman and co-workers (Zemski, K. A.; Justes, D. R.; Castleman, A. W., Jr. J. Phys. Chem. A 2001, 105, 10237). The lowest-energy structures for the V(2)O(2)(-)(6)(+) and V(4)O(8)(-)(10)(+) clusters and the V(2)O(3)(-)(6)(+)-C(2)H(4) and V(4)O(10)(+)-C(2)H(4) complexes, as well as the energetics for reactions between ethylene and V(2)O(4)(-)(6)(+) and V(4)O(10)(+) are presented here. The oxygen transfer reaction pathway was determined to be the most energetically favorable one available to V(2)O(5)(+) and V(4)O(10)(+) via a radical-cation mechanism. The association and replacement reaction pathways were found to be the optimal channels for V(2)O(4)(+) and V(2)O(6)(+), respectively. These results are in agreement with the experimental results reported previously. Experiments were also conducted for the reactions between V(2)O(5)(+) and ethylene to include an energetic analysis at increasing pressures. It was found that the addition of energy depleted the production of V(2)O(4)(+), confirming that a more involved reaction rather than a collisional process is responsible for the observed phenomenon. In this contribution we show that investigation of reactions involving gas-phase cationic vanadium oxide clusters with small hydrocarbons is suitable for the identification of reactive centers responsible for selectivity in heterogeneous catalysis.

Influence of exothermic chemical reactions on laser-induced shock waves.

PubMed

Gottfried, Jennifer L

2014-10-21

Differences in the excitation of non-energetic and energetic residues with a 900 mJ, 6 ns laser pulse (1064 nm) have been investigated. Emission from the laser-induced plasma of energetic materials (e.g. triaminotrinitrobenzene [TATB], cyclotrimethylene trinitramine [RDX], and hexanitrohexaazaisowurtzitane [CL-20]) is significantly reduced compared to non-energetic materials (e.g. sugar, melamine, and l-glutamine). Expansion of the resulting laser-induced shock wave into the air above the sample surface was imaged on a microsecond timescale with a high-speed camera recording multiple frames from each laser shot; the excitation of energetic materials produces larger heat-affected zones in the surrounding atmosphere (facilitating deflagration of particles ejected from the sample surface), results in the formation of additional shock fronts, and generates faster external shock front velocities (>750 m s(-1)) compared to non-energetic materials (550-600 m s(-1)). Non-explosive materials that undergo exothermic chemical reactions in air at high temperatures such as ammonium nitrate and magnesium sulfate produce shock velocities which exceed those of the inert materials but are less than those generated by the exothermic reactions of explosive materials (650-700 m s(-1)). The most powerful explosives produced the highest shock velocities. A comparison to several existing shock models demonstrated that no single model describes the shock propagation for both non-energetic and energetic materials. The influence of the exothermic chemical reactions initiated by the pulsed laser on the velocity of the laser-induced shock waves has thus been demonstrated for the first time.

Musical Tasks and Energetic Arousal.

PubMed

Lim, Hayoung A; Watson, Angela L

2018-03-08

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

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

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.

Energetic adaptations persist after bariatric surgery in severely obese adolescents

USDA-ARS?s Scientific Manuscript database

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

Model-based minimization algorithm of a supercritical helium loop consumption subject to operational constraints

NASA Astrophysics Data System (ADS)

Bonne, F.; Bonnay, P.; Girard, A.; Hoa, C.; Lacroix, B.; Le Coz, Q.; Nicollet, S.; Poncet, J.-M.; Zani, L.

2017-12-01

Supercritical helium loops at 4.2 K are the baseline cooling strategy of tokamaks superconducting magnets (JT-60SA, ITER, DEMO, etc.). This loops work with cryogenic circulators that force a supercritical helium flow through the superconducting magnets in order that the temperature stay below the working range all along their length. This paper shows that a supercritical helium loop associated with a saturated liquid helium bath can satisfy temperature constraints in different ways (playing on bath temperature and on the supercritical flow), but that only one is optimal from an energy point of view (every Watt consumed at 4.2 K consumes at least 220 W of electrical power). To find the optimal operational conditions, an algorithm capable of minimizing an objective function (energy consumption at 5 bar, 5 K) subject to constraints has been written. This algorithm works with a supercritical loop model realized with the Simcryogenics [2] library. This article describes the model used and the results of constrained optimization. It will be possible to see that the changes in operating point on the temperature of the magnet (e.g. in case of a change in the plasma configuration) involves large changes on the cryodistribution optimal operating point. Recommendations will be made to ensure that the energetic consumption is kept as low as possible despite the changing operating point. This work is partially supported by EUROfusion Consortium through the Euratom Research and Training Program 20142018 under Grant 633053.

Coupled thermal/chemical/mechanical modeling of energetic materials in ALE3D

NASA Technical Reports Server (NTRS)

Nichols, A. L.; Couch, R.; Maltby, J. D.; McCallen, R. C.; Otero, I.

1996-01-01

We must improve our ability to model the response of energetic materials to thermal stimuli and the processes involved in the energetic response. We have developed and used a time step option to efficiently and accurately compute the hours that the energetic material can take to react. Since on these longer film scales, materials can be expected to have significant motion, it is even more important to provide high-order advection for all components, including the chemical species. We show an example cook-off problem to illustrate these capabilities.

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.

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

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

Specht, Paul Elliott

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

A cosmic ray driven instability

NASA Technical Reports Server (NTRS)

Dorfi, E. A.; Drury, L. O.

1985-01-01

The interaction between energetic charged particles and thermal plasma which forms the basis of diffusive shock acceleration leads also to interesting dynamical phenomena. For a compressional mode propagating in a system with homogeneous energetic particle pressure it is well known that friction with the energetic particles leads to damping. The linear theory of this effect has been analyzed in detail by Ptuskin. Not so obvious is that a non-uniform energetic particle pressure can addition amplify compressional disturbances. If the pressure gradient is sufficiently steep this growth can dominate the frictional damping and lead to an instability. It is important to not that this effect results from the collective nature of the interaction between the energetic particles and the gas and is not connected with the Parker instability, nor with the resonant amplification of Alfven waves.

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.

Intense energetic electron flux enhancements in Mercury's magnetosphere: An integrated view with high-resolution observations from MESSENGER.

PubMed

Baker, Daniel N; Dewey, Ryan M; Lawrence, David J; Goldsten, John O; Peplowski, Patrick N; Korth, Haje; Slavin, James A; Krimigis, Stamatios M; Anderson, Brian J; Ho, George C; McNutt, Ralph L; Raines, Jim M; Schriver, David; Solomon, Sean C

2016-03-01

The MErcury Surface, Space ENvironment, GEochemistry, and Ranging (MESSENGER) mission to Mercury has provided a wealth of new data about energetic particle phenomena. With observations from MESSENGER's Energetic Particle Spectrometer, as well as data arising from energetic electrons recorded by the X-Ray Spectrometer and Gamma-Ray and Neutron Spectrometer (GRNS) instruments, recent work greatly extends our record of the acceleration, transport, and loss of energetic electrons at Mercury. The combined data sets include measurements from a few keV up to several hundred keV in electron kinetic energy and have permitted relatively good spatial and temporal resolution for many events. We focus here on the detailed nature of energetic electron bursts measured by the GRNS system, and we place these events in the context of solar wind and magnetospheric forcing at Mercury. Our examination of data at high temporal resolution (10 ms) during the period March 2013 through October 2014 supports strongly the view that energetic electrons are accelerated in the near-tail region of Mercury's magnetosphere and are subsequently "injected" onto closed magnetic field lines on the planetary nightside. The electrons populate the plasma sheet and drift rapidly eastward toward the dawn and prenoon sectors, at times executing multiple complete drifts around the planet to form "quasi-trapped" populations.

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.

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

Spong, D.A.; Hirshman, S.P.; Whitson, J.C.

A new class of low aspect ratio toroidal hybrid stellarators is found using more general plasma confinement optimization criterion than quasi-symmetrization. The plasma current profile and shape of the outer magnetic flux surface are used as control variables to achieve near constancy of the longitudinal invariant J* on internal flux surfaces (quasi-omnigeneity), in addition to a number of other desirable physics target properties. We find that a range of compact (small aspect ratio A), high {beta} (ratio of thermal energy to magnetic field energy), low plasma current devices exist which have significantly improved confinement both for thermal as well asmore » energetic (collisionless) particle components. With reasonable increases in magnetic field and geometric size, such devices can also be scaled to confine 3.5 MeV alpha particle orbits.« less

Structure-based optimization of Cephalothin-analogue boronic acids as β-lactamase inhibitors

PubMed Central

Morandi, Stefania; Morandi, Federica; Caselli, Emilia; Shoichet, Brian K.; Prati, Fabio

2008-01-01

Boronic acids have proved to be promising selective inhibitors of β-lactamases, acting as transition state analogues. Starting from a previously described nanomolar inhibitor of AmpC β-lactamase, three new inhibitors were designed to gain interactions with highly conserved residues, such as Asn343, and to bind more tightly to the enzyme. Among these, one was obtained by stereoselective synthesis and succeeded in placing its anionic group into the carboxylate binding site of the enzyme, as revealed by X-ray crystallography of the complex inhibitor/AmpC. Nevertheless, it failed at improving affinity, when compared to the lead from which it was derived. The origins of this structural and energetic discrepancy are discussed. PMID:17997318

Symposium on Explosives and Pyrotechnics, 13th, Hilton Head Island, SC, Dec. 2-4, 1986, Proceedings

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

Not Available

1987-01-01

The present conference on explosive and pyrotechnic technologies discusses the shock-sensitivity of RDX, the thermodynamic properties of RDX, TNT, nitroglycerine, and HMX energetic molecules, the dynamic resistivity of exploding conductors, the decomposition of azides, the critical shock-initiation energy of emulsion explosives, actuator valve optimization, pyrotechnic aerosolization from novel imbibed liquid matrices, tetrazole initiators, and polymeric binders for red phosphorus pellets. Also discussed are channel-effect studies, the dynamic desensitization of coal mine explosives, the electromagnetic and electrostatic protection of explosives, the reliability of fuze explosive trains, the hazardous properties of explosive chemicals, the emulsification of an explosive with a chemical foamingmore » agent, and low energy ignition of HMX using a foil bridge.« less

Dewetting of patterned solid films: Towards a predictive modelling approach

NASA Astrophysics Data System (ADS)

Trautmann, M.; Cheynis, F.; Leroy, F.; Curiotto, S.; Pierre-Louis, O.; Müller, P.

2017-06-01

Owing to its ability to produce an assembly of nanoislands with controllable size and locations, the solid state dewetting of patterned films has recently received great attention. A simple Kinetic Monte Carlo model based on two reduced energetic parameters allows one to reproduce experimental observations of the dewetting morphological evolution of patterned films of Si(001) on SiO2 (or SOI for Silicon-on-Insulator) with various pattern designs. Thus, it is now possible to use KMC to drive further experiments and to optimize the pattern shapes to reach a desired dewetted structure. Comparisons between KMC simulations and dewetting experiments, at least for wire-shaped patterns, show that the prevailing dewetting mechanism depends on the wire width.

Neutral particle background in cosmic ray telescopes composed of silicon solid state detectors

NASA Technical Reports Server (NTRS)

Mewaldt, R. A.; Stone, E. C.; Vogt, R. E.

1977-01-01

The energy loss-spectrum of secondary charged particles produced by the interaction of gamma-rays and energetic neutrons in silicon solid state detectors has been measured with a satellite-borne cosmic ray telescope. In the satellite measurements presented here two distinct neutral background effects are identified: secondary protons and alpha particles with energies of about 2 to 100 MeV produced by neutron interactions, and secondary electrons with energies of about 0.2 to 10 MeV produced by X-ray interactions. The implications of this neutral background for satellite measurements of low energy cosmic rays are discussed, and suggestions are given for applying these results to other detector systems in order to estimate background contamination and optimize detector system design.

Comparative study of metallic silicide-germanide orthorhombic MnP systems.

PubMed

Connétable, Damien; Thomas, Olivier

2013-09-04

We present a comparative study of the structural, energetic, electronic and elastic properties of MX type MnP systems (where X=Si or Ge, and M=Pt, Pd or Ni) using first-principles calculations. The optimized ground state properties of these systems are in excellent agreement with the experimental values. A detailed comparative study of the elastic properties of polycrystalline structures is also presented. We analyze the relationship between the composition and the properties of the systems. Finally, we present the properties of NiSi1-xGex alloys. We show that these properties depend linearly on the Ge content of the alloy. This work has important consequences for semiconductor devices in which silicides, germanides and alloys thereof are used as contact materials.

Adventures in Modern Time Series Analysis: From the Sun to the Crab Nebula and Beyond

NASA Technical Reports Server (NTRS)

Scargle, Jeffrey

2014-01-01

With the generation of long, precise, and finely sampled time series the Age of Digital Astronomy is uncovering and elucidating energetic dynamical processes throughout the Universe. Fulfilling these opportunities requires data effective analysis techniques rapidly and automatically implementing advanced concepts. The Time Series Explorer, under development in collaboration with Tom Loredo, provides tools ranging from simple but optimal histograms to time and frequency domain analysis for arbitrary data modes with any time sampling. Much of this development owes its existence to Joe Bredekamp and the encouragement he provided over several decades. Sample results for solar chromospheric activity, gamma-ray activity in the Crab Nebula, active galactic nuclei and gamma-ray bursts will be displayed.

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

Horn, Paul R., E-mail: prhorn@berkeley.edu; Mao, Yuezhi; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu

In energy decomposition analysis of Kohn-Sham density functional theory calculations, the so-called frozen (or pre-polarization) interaction energy contains contributions from permanent electrostatics, dispersion, and Pauli repulsion. The standard classical approach to separate them suffers from several well-known limitations. We introduce an alternative scheme that employs valid antisymmetric electronic wavefunctions throughout and is based on the identification of individual fragment contributions to the initial supersystem wavefunction as determined by an energetic optimality criterion. The density deformations identified with individual fragments upon formation of the initial supersystem wavefunction are analyzed along with the distance dependence of the new and classical terms formore » test cases that include the neon dimer, ammonia borane, water-Na{sup +}, water-Cl{sup −}, and the naphthalene dimer.« less

Local energetic frustration affects the dependence of green fluorescent protein folding on the chaperonin GroEL.

PubMed

Bandyopadhyay, Boudhayan; Goldenzweig, Adi; Unger, Tamar; Adato, Orit; Fleishman, Sarel J; Unger, Ron; Horovitz, Amnon

2017-12-15

The GroE chaperonin system in Escherichia coli comprises GroEL and GroES and facilitates ATP-dependent protein folding in vivo and in vitro Proteins with very similar sequences and structures can differ in their dependence on GroEL for efficient folding. One potential but unverified source for GroEL dependence is frustration, wherein not all interactions in the native state are optimized energetically, thereby potentiating slow folding and misfolding. Here, we chose enhanced green fluorescent protein as a model system and subjected it to random mutagenesis, followed by screening for variants whose in vivo folding displays increased or decreased GroEL dependence. We confirmed the altered GroEL dependence of these variants with in vitro folding assays. Strikingly, mutations at positions predicted to be highly frustrated were found to correlate with decreased GroEL dependence. Conversely, mutations at positions with low frustration were found to correlate with increased GroEL dependence. Further support for this finding was obtained by showing that folding of an enhanced green fluorescent protein variant designed computationally to have reduced frustration is indeed less GroEL-dependent. Our results indicate that changes in local frustration also affect partitioning in vivo between spontaneous and chaperonin-mediated folding. Hence, the design of minimally frustrated sequences can reduce chaperonin dependence and improve protein expression levels. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

Asymmetric interjoint feedback contributes to postural control of redundant multi-link systems

NASA Astrophysics Data System (ADS)

Bunderson, Nathan E.; Ting, Lena H.; Burkholder, Thomas J.

2007-09-01

Maintaining the postural configuration of a limb such as an arm or leg is a fundamental neural control task that involves the coordination of multiple linked body segments. Biological systems are known to use a complex network of inter- and intra-joint feedback mechanisms arising from muscles, spinal reflexes and higher neuronal structures to stabilize the limbs. While previous work has shown that a small amount of asymmetric heterogenic feedback contributes to the behavior of these systems, a satisfactory functional explanation for this non-conservative feedback structure has not been put forth. We hypothesized that an asymmetric multi-joint control strategy would confer both an energetic and stability advantage in maintaining endpoint position of a kinematically redundant system. We tested this hypothesis by using optimal control models incorporating symmetric versus asymmetric feedback with the goal of maintaining the endpoint location of a kinematically redundant, planar limb. Asymmetric feedback improved endpoint control performance of the limb by 16%, reduced energetic cost by 21% and increased interjoint coordination by 40% compared to the symmetric feedback system. The overall effect of the asymmetry was that proximal joint motion resulted in greater torque generation at distal joints than vice versa. The asymmetric organization is consistent with heterogenic stretch reflex gains measured experimentally. We conclude that asymmetric feedback has a functionally relevant role in coordinating redundant degrees of freedom to maintain the position of the hand or foot.

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

PubMed

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

2017-09-30

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

DOE Final Report: A Unified Understanding of Residual Stress in Thin Films: Kinetic Models, Experiments and Simulations

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

Chason, Eric

Thin films are critical for a wide range of advanced technologies. However, the deposited films often have high levels of residual stress that can limit their performance or lead to failure. The stress is known to depend on many variables, including the processing conditions, type of material, deposition technique and the film’s microstructure. The goal of this DOE program was to develop a fundamental understanding of how the different processes that control thin film growth under different conditions can be related to the development of stress. In the program, systematic experiments were performed or analyzed that related the stress tomore » the processing conditions that were used. Measurements of stress were obtained for films that were grown at different rates, different solutions (for electrodeposition), different particle energies (for sputter deposition) and different microstructures. Based on this data, models were developed to explain the observed dependence on the different parameters. The models were based on considering the balance among different stress-inducing mechanism occurring as the film grows (for both non-energetic and energetic deposition). Comparison of the model predictions with the experiments enabled the kinetic parameters to be determined for different materials. The resulting model equations provide a comprehensive picture of how stress changes with the processing conditions that can be used to optimize the growth of thin films.« less

Asymmetric interjoint feedback contributes to postural control of redundant multi-link systems

PubMed Central

Bunderson, Nathan E.; Ting, Lena H.; Burkholder, Thomas J.

2008-01-01

Maintaining the postural configuration of a limb such as an arm or leg is a fundamental neural control task that involves the coordination of multiple linked body segments. Biological systems are known to use a complex network of inter- and intra-joint feedback mechanisms arising from muscles, spinal reflexes, and higher neuronal structures to stabilize the limbs. While previous work has shown that a small amount of asymmetric heterogenic feedback contributes to the behavior of these systems, a satisfactory functional explanation for this nonconservative feedback structure has not been put forth. We hypothesized that an asymmetric multi-joint control strategy would confer both an energetic and stability advantage in maintaining endpoint position of a kinematically redundant system. We tested this hypothesis by using optimal control models incorporating symmetric versus asymmetric feedback with the goal of maintaining the endpoint location of a kinematically redundant, planar limb. Asymmetric feedback improved endpoint control performance of the limb by 16%, reduced energetic cost by 21% and increased interjoint coordination by 40% compared to the symmetric feedback system. The overall effect of the asymmetry was that proximal joint motion resulted in greater torque generation at distal joints than vice versa. The asymmetric organization is consistent with heterogenic stretch reflex gains measured experimentally. We conclude that asymmetric feedback has a functionally relevant role in coordinating redundant degrees of freedom to maintain the position of the hand or foot. PMID:17873426

Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics

NASA Astrophysics Data System (ADS)

Ünal, Aslı; Bozkaya, Uǧur

2018-03-01

An extensive study of structures and energetics for anionic pentamer and hexamer clusters is performed employing high level ab initio quantum chemical methods, such as the density-fitted orbital-optimized linearized coupled-cluster doubles (DF-OLCCD), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] methods. In this study, sixteen anionic pentamer clusters and eighteen anionic hexamer clusters are reported. Relative, binding, and vertical detachment energies (VDE) are presented at the complete basis set limit (CBS), extrapolating energies of aug4-cc-pVTZ and aug4-cc-pVQZ custom basis sets. The largest VDE values obtained at the CCSD(T)/CBS level are 9.9 and 11.2 kcal mol-1 for pentamers and hexamers, respectively, which are in very good agreement with the experimental values of 9.5 and 11.1 kcal mol-1. Our binding energy results, at the CCSD(T)/CBS level, indicate strong bindings in anionic clusters due to hydrogen bond interactions. The average binding energy per water molecules is -5.0 and -5.3 kcal mol-1 for pentamers and hexamers, respectively. Furthermore, our results demonstrate that the DF-OLCCD method approaches to the CCSD(T) quality for anionic clusters. The inexpensive analytic gradients of DF-OLCCD compared to CCSD or CCSD(T) make it very attractive for high-accuracy studies.

Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics.

PubMed

Ünal, Aslı; Bozkaya, Uğur

2018-03-28

An extensive study of structures and energetics for anionic pentamer and hexamer clusters is performed employing high level ab initio quantum chemical methods, such as the density-fitted orbital-optimized linearized coupled-cluster doubles (DF-OLCCD), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] methods. In this study, sixteen anionic pentamer clusters and eighteen anionic hexamer clusters are reported. Relative, binding, and vertical detachment energies (VDE) are presented at the complete basis set limit (CBS), extrapolating energies of aug4-cc-pVTZ and aug4-cc-pVQZ custom basis sets. The largest VDE values obtained at the CCSD(T)/CBS level are 9.9 and 11.2 kcal mol -1 for pentamers and hexamers, respectively, which are in very good agreement with the experimental values of 9.5 and 11.1 kcal mol -1 . Our binding energy results, at the CCSD(T)/CBS level, indicate strong bindings in anionic clusters due to hydrogen bond interactions. The average binding energy per water molecules is -5.0 and -5.3 kcal mol -1 for pentamers and hexamers, respectively. Furthermore, our results demonstrate that the DF-OLCCD method approaches to the CCSD(T) quality for anionic clusters. The inexpensive analytic gradients of DF-OLCCD compared to CCSD or CCSD(T) make it very attractive for high-accuracy studies.

Physical and energy requirements of competitive swimming events.

PubMed

Pyne, David B; Sharp, Rick L

2014-08-01

The aquatic sports competitions held during the summer Olympic Games include diving, open-water swimming, pool swimming, synchronized swimming, and water polo. Elite-level performance in each of these sports requires rigorous training and practice to develop the appropriate physiological, biomechanical, artistic, and strategic capabilities specific to each sport. Consequently, the daily training plans of these athletes are quite varied both between and within the sports. Common to all aquatic athletes, however, is that daily training and preparation consumes several hours and involves frequent periods of high-intensity exertion. Nutritional support for this high-level training is a critical element of the preparation of these athletes to ensure the energy and nutrient demands of the training and competition are met. In this article, we introduce the fundamental physical requirements of these sports and specifically explore the energetics of human locomotion in water. Subsequent articles in this issue explore the specific nutritional requirements of each aquatic sport. We hope that such exploration will provide a foundation for future investigation of the roles of optimal nutrition in optimizing performance in the aquatic sports.

Calculating Water Thermodynamics in the Binding Site of Proteins - Applications of WaterMap to Drug Discovery.

PubMed

Cappel, Daniel; Sherman, Woody; Beuming, Thijs

2017-01-01

The ability to accurately characterize the solvation properties (water locations and thermodynamics) of biomolecules is of great importance to drug discovery. While crystallography, NMR, and other experimental techniques can assist in determining the structure of water networks in proteins and protein-ligand complexes, most water molecules are not fully resolved and accurately placed. Furthermore, understanding the energetic effects of solvation and desolvation on binding requires an analysis of the thermodynamic properties of solvent involved in the interaction between ligands and proteins. WaterMap is a molecular dynamics-based computational method that uses statistical mechanics to describe the thermodynamic properties (entropy, enthalpy, and free energy) of water molecules at the surface of proteins. This method can be used to assess the solvent contributions to ligand binding affinity and to guide lead optimization. In this review, we provide a comprehensive summary of published uses of WaterMap, including applications to lead optimization, virtual screening, selectivity analysis, ligand pose prediction, and druggability assessment. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Design and Implementation of a Wireless Sensor and Actuator Network to Support the Intelligent Control of Efficient Energy Usage.

PubMed

Blanco, Jesús; García, Andrés; Morenas, Javier de Las

2018-06-09

Energy saving has become a major concern for the developed society of our days. This paper presents a Wireless Sensor and Actuator Network (WSAN) designed to provide support to an automatic intelligent system, based on the Internet of Things (IoT), which enables a responsible consumption of energy. The proposed overall system performs an efficient energetic management of devices, machines and processes, optimizing their operation to achieve a reduction in their overall energy usage at any given time. For this purpose, relevant data is collected from intelligent sensors, which are in-stalled at the required locations, as well as from the energy market through the Internet. This information is analysed to provide knowledge about energy utilization, and to improve efficiency. The system takes autonomous decisions automatically, based on the available information and the specific requirements in each case. The proposed system has been implanted and tested in a food factory. Results show a great optimization of energy efficiency and a substantial improvement on energy and costs savings.

Optimal External Wrench Distribution During a Multi-Contact Sit-to-Stand Task.

PubMed

Bonnet, Vincent; Azevedo-Coste, Christine; Robert, Thomas; Fraisse, Philippe; Venture, Gentiane

2017-07-01

This paper aims at developing and evaluating a new practical method for the real-time estimate of joint torques and external wrenches during multi-contact sit-to-stand (STS) task using kinematics data only. The proposed method allows also identifying subject specific body inertial segment parameters that are required to perform inverse dynamics. The identification phase is performed using simple and repeatable motions. Thanks to an accurately identified model the estimate of the total external wrench can be used as an input to solve an under-determined multi-contact problem. It is solved using a constrained quadratic optimization process minimizing a hybrid human-like energetic criterion. The weights of this hybrid cost function are adjusted and a sensitivity analysis is performed in order to reproduce robustly human external wrench distribution. The results showed that the proposed method could successfully estimate the external wrenches under buttocks, feet, and hands during STS tasks (RMS error lower than 20 N and 6 N.m). The simplicity and generalization abilities of the proposed method allow paving the way of future diagnosis solutions and rehabilitation applications, including in-home use.

Laser-Driven Ion Acceleration from Plasma Micro-Channel Targets

PubMed Central

Zou, D. B.; Pukhov, A.; Yi, L. Q.; Zhou, H. B.; Yu, T. P.; Yin, Y.; Shao, F. Q.

2017-01-01

Efficient energy boost of the laser-accelerated ions is critical for their applications in biomedical and hadron research. Achiev-able energies continue to rise, with currently highest energies, allowing access to medical therapy energy windows. Here, a new regime of simultaneous acceleration of ~100 MeV protons and multi-100 MeV carbon-ions from plasma micro-channel targets is proposed by using a ~1020 W/cm2 modest intensity laser pulse. It is found that two trains of overdense electron bunches are dragged out from the micro-channel and effectively accelerated by the longitudinal electric-field excited in the plasma channel. With the optimized channel size, these “superponderomotive” energetic electrons can be focused on the front surface of the attached plastic substrate. The much intense sheath electric-field is formed on the rear side, leading to up to ~10-fold ionic energy increase compared to the simple planar geometry. The analytical prediction of the optimal channel size and ion maximum energies is derived, which shows good agreement with the particle-in-cell simulations. PMID:28218247

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.

Optimization of a Solar Photovoltaic Applied to Greenhouses

NASA Astrophysics Data System (ADS)

Nakoul, Z.; Bibi-Triki, N.; Kherrous, A.; Bessenouci, M. Z.; Khelladi, S.

The global energy consumption and in our country is increasing. The bulk of world energy comes from fossil fuels, whose reserves are doomed to exhaustion and are the leading cause of pollution and global warming through the greenhouse effect. This is not the case of renewable energy that are inexhaustible and from natural phenomena. For years, unanimously, solar energy is in the first rank of renewable energies .The study of energetic aspect of a solar power plant is the best way to find the optimum of its performances. The study on land with real dimensions requires a long time and therefore is very costly, and more results are not always generalizable. To avoid these drawbacks we opted for a planned study on computer only, using the software 'Matlab' by modeling different components for a better sizing and simulating all energies to optimize profitability taking into account the cost. The result of our work applied to sites of Tlemcen and Bouzareah led us to conclude that the energy required is a determining factor in the choice of components of a PV solar power plant.

SASS: A symmetry adapted stochastic search algorithm exploiting site symmetry

NASA Astrophysics Data System (ADS)

Wheeler, Steven E.; Schleyer, Paul v. R.; Schaefer, Henry F.

2007-03-01

A simple symmetry adapted search algorithm (SASS) exploiting point group symmetry increases the efficiency of systematic explorations of complex quantum mechanical potential energy surfaces. In contrast to previously described stochastic approaches, which do not employ symmetry, candidate structures are generated within simple point groups, such as C2, Cs, and C2v. This facilitates efficient sampling of the 3N-6 Pople's dimensional configuration space and increases the speed and effectiveness of quantum chemical geometry optimizations. Pople's concept of framework groups [J. Am. Chem. Soc. 102, 4615 (1980)] is used to partition the configuration space into structures spanning all possible distributions of sets of symmetry equivalent atoms. This provides an efficient means of computing all structures of a given symmetry with minimum redundancy. This approach also is advantageous for generating initial structures for global optimizations via genetic algorithm and other stochastic global search techniques. Application of the SASS method is illustrated by locating 14 low-lying stationary points on the cc-pwCVDZ ROCCSD(T) potential energy surface of Li5H2. The global minimum structure is identified, along with many unique, nonintuitive, energetically favorable isomers.

Laser-Driven Ion Acceleration from Plasma Micro-Channel Targets

NASA Astrophysics Data System (ADS)

Zou, D. B.; Pukhov, A.; Yi, L. Q.; Zhou, H. B.; Yu, T. P.; Yin, Y.; Shao, F. Q.

2017-02-01

Efficient energy boost of the laser-accelerated ions is critical for their applications in biomedical and hadron research. Achiev-able energies continue to rise, with currently highest energies, allowing access to medical therapy energy windows. Here, a new regime of simultaneous acceleration of ~100 MeV protons and multi-100 MeV carbon-ions from plasma micro-channel targets is proposed by using a ~1020 W/cm2 modest intensity laser pulse. It is found that two trains of overdense electron bunches are dragged out from the micro-channel and effectively accelerated by the longitudinal electric-field excited in the plasma channel. With the optimized channel size, these “superponderomotive” energetic electrons can be focused on the front surface of the attached plastic substrate. The much intense sheath electric-field is formed on the rear side, leading to up to ~10-fold ionic energy increase compared to the simple planar geometry. The analytical prediction of the optimal channel size and ion maximum energies is derived, which shows good agreement with the particle-in-cell simulations.

Harnessing wake vortices for efficient collective swimming via deep reinfrcement learning

NASA Astrophysics Data System (ADS)

Verma, Siddartha; Novati, Guido; Koumoutsakos, Petros; ChairComputing Science Team

2017-11-01

Collective motion may bestow evolutionary advantages to a number of animal species. Soaring flocks of birds, teeming swarms of insects, and swirling masses of schooling fish, all to some extent enjoy anti-predator benefits, increased foraging success, and enhanced problem-solving abilities. Coordinated activity may also provide energetic benefits, as in the case of large groups of fish where swimmers exploit unsteady flow-patterns generated in the wake. Both experimental and computational investigations of such scenarios are hampered by difficulties associated with studying multiple swimmers. Consequentially, the precise energy-saving mechanisms at play remain largely unknown. We combine high-fidelity numerical simulations of multiple, self propelled swimmers with novel deep reinforcement learning algorithms to discover optimal ways for swimmers to interact with unsteady wakes, in a fully unsupervised manner. We identify optimal flow-interaction strategies devised by the resulting autonomous swimmers, and use it to formulate an effective control-logic. We demonstrate, via 3D simulations of controlled groups that swimmers exploiting the learned strategy exhibit a significant reduction in energy-expenditure. ERC Advanced Investigator Award 341117.

Identification of small-molecule antagonists of the Pseudomonas aeruginosa transcriptional regulator PqsR: biophysically guided hit discovery and optimization.

PubMed

Klein, Tobias; Henn, Claudia; de Jong, Johannes C; Zimmer, Christina; Kirsch, Benjamin; Maurer, Christine K; Pistorius, Dominik; Müller, Rolf; Steinbach, Anke; Hartmann, Rolf W

2012-09-21

The Gram-negative pathogen Pseudomonas aeruginosa produces an intercellular alkyl quinolone signaling molecule, the Pseudomonas quinolone signal. The pqs quorum sensing communication system that is characteristic for P. aeruginosa regulates the production of virulence factors. Therefore, we consider the pqs system a novel target to limit P. aeruginosa pathogenicity. Here, we present small molecules targeting a key player of the pqs system, PqsR. A rational design strategy in combination with surface plasmon resonance biosensor analysis led to the identification of PqsR binders. Determination of thermodynamic binding signatures and functional characterization in E. coli guided the hit optimization, resulting in the potent hydroxamic acid derived PqsR antagonist 11 (IC(50) = 12.5 μM). Remarkably it displayed a comparable potency in P. aeruginosa (IC(50) = 23.6 μM) and reduced the production of the virulence factor pyocyanin. Beyond this, site-directed mutagenesis together with thermodynamic analysis provided insights into the energetic characteristics of protein-ligand interactions. Thus the identified PqsR antagonists are promising scaffolds for further drug design efforts against this important pathogen.

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

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

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.

New Trends in Research of Energetic Materials

DTIC Science & Technology

2004-05-31

The seventh consecutive Seminar on new trends in research of energetic materia?s is intended to be a world meeting of young people and university...teachers working in the field of teaching research development processing analyzing and application of all kinds of energetic materials Topics include explosions of gaseous dispersing and condensed systems.

The ODTX System for the Study of Thermal Sensitivity and Thermal Explosion Violence of Energetic Materials

NASA Astrophysics Data System (ADS)

Hsu, Peter; Hust, Gary; Reynolds, John; Springer, Keo; Fried, Larry; Maienschein, Jon

2013-06-01

Incidents caused by fire and combat operations in battlefields can expose energetic materials to unexpected heat that may cause thermal explosion, structural damage and casualty. Some explosives may thermally explode at fairly low temperatures (<100 C) and the violence from thermal explosion may cause a significant damage. Thus it is important to understand the response of energetic materials to thermal insults. The One Dimensional Time to Explosion (ODTX) system at the Lawrence Livermore National Laboratory can measure times to explosion, threshold thermal explosion temperature, and determine kinetic parameters of energetic materials. Samples of different configurations (pressed part, powder, paste, and liquid) can be tested in the system. The ODTX testing can also provide useful data for assessing the thermal explosion violence of energetic materials. In this paper, we will present some recent ODTX experimental data and compare thermal explosion violence of different energetic materials. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Electron and nuclear dynamics of molecular clusters in ultraintense laser fields. III. Coulomb explosion of deuterium clusters.

PubMed

Last, Isidore; Jortner, Joshua

2004-08-15

In this paper we present a theoretical and computational study of the energetics and temporal dynamics of Coulomb explosion of molecular clusters of deuterium (D2)n/2 (n = 480 - 7.6 x 10(4), cluster radius R0 = 13.1 - 70 A) in ultraintense laser fields (laser peak intensity I = 10(15) - 10(20)W cm(-2)). The energetics of Coulomb explosion was inferred from the dependence of the maximal energy EM and the average energy Eav of the product D+ ions on the laser intensity, the laser pulse shape, the cluster radius, and the laser frequency. Electron dynamics of outer cluster ionization and nuclear dynamics of Coulomb explosion were investigated by molecular dynamics simulations. Several distinct laser pulse shape envelopes, involving a rectangular field, a Gaussian field, and a truncated Gaussian field, were employed to determine the validity range of the cluster vertical ionization (CVI) approximation. The CVI predicts that Eav, EM proportional to R0(2) and that the energy distribution is P(E) proportional to E1/2. For a rectangular laser pulse the CVI conditions are satisfied when complete outer ionization is obtained, with the outer ionization time toi being shorter than both the pulse width and the cluster radius doubling time tau2. By increasing toi, due to the increase of R0 or the decrease of I, we have shown that the deviation of Eav from the corresponding CVI value (Eav(CVI)) is (Eav(CVI) - Eav)/Eav(CVI) approximately (toi/2.91tau2)2. The Gaussian pulses trigger outer ionization induced by adiabatic following of the laser field and of the cluster size, providing a pseudo-CVI behavior at sufficiently large laser fields. The energetics manifest the existence of a finite range of CVI size dependence, with the validity range for the applicability of the CVI being R0 < or = (R0)I, with (R0)I representing an intensity dependent boundary radius. Relating electron dynamics of outer ionization to nuclear dynamics for Coulomb explosion induced by a Gaussian pulse, the boundary radius (R0)I and the corresponding ion average energy (Eav)I were inferred from simulations and described in terms of an electrostatic model. Two independent estimates of (R0)I, which involve the cluster size where the CVI relation breaks down and the cluster size for the attainment of complete outer ionization, are in good agreement with each other, as well as with the electrostatic model for cluster barrier suppression. The relation (Eav)I proportional to (R0)I(2) provides the validity range of the pseudo-CVI domain for the cluster sizes and laser intensities, where the energetics of D+ ions produced by Coulomb explosion of (D)n clusters is optimized. The currently available experimental data [Madison et al., Phys. Plasmas 11, 1 (2004)] for the energetics of Coulomb explosion of (D)n clusters (Eav = 5 - 7 keV at I = 2 x 10(18) W cm(-2)), together with our simulation data, lead to the estimates of R0 = 51 - 60 A, which exceed the experimental estimate of R0 = 45 A. The predicted anisotropy of the D+ ion energies in the Coulomb explosion at I = 10(18) W cm(-2) is in accord with experiment. We also explored the laser frequency dependence of the energetics of Coulomb explosion in the range nu = 0.1 - 2.1 fs(-1) (lambda = 3000 - 140 nm), which can be rationalized in terms of the electrostatic model. (c) 2004 American Institute of Physics.

Electron and nuclear dynamics of molecular clusters in ultraintense laser fields. IV. Coulomb explosion of molecular heteroclusters

NASA Astrophysics Data System (ADS)

Last, Isidore; Jortner, Joshua

2004-11-01

In this paper we present a theoretical and computational study of the temporal dynamics and energetics of Coulomb explosion of (CD4)n and (CH4)n (n=55-4213) molecular heteroclusters in ultraintense (I=1016-1019W cm-2) laser fields, addressing the manifestation of electron dynamics, together with nuclear energetic and kinematic effects on the heterocluster Coulomb instability. The manifestations of the coupling between electron and nuclear dynamics were explored by molecular dynamics simulations for these heteroclusters coupled to Gaussian laser fields (pulse width τ=25 fs), elucidating outer ionization dynamics, nanoplasma screening effects (being significant for I⩽1017 W cm-2), and the attainment of cluster vertical ionization (CVI) (at I=1017 W cm-2 for cluster radius R0⩽31 Å). Nuclear kinematic effects on heterocluster Coulomb explosion are governed by the kinematic parameter η=qCmA/qAmC for (CA4)n clusters (A=H,D), where qj and mj (j=A,C) are the ionic charges and masses. Nonuniform heterocluster Coulomb explosion (η>1) manifests an overrun effect of the light ions relative to the heavy ions, exhibiting the expansion of two spatially separated subclusters, with the light ions forming the outer subcluster at the outer edge of the spatial distribution. Important features of the energetics of heterocluster Coulomb explosion originate from energetic triggering effects of the driving of the light ions by the heavy ions (C4+ for I=1017-1018W cm-2 and C6+ for I=1019 W cm-2), as well as for kinematic effects. Based on the CVI assumption, scaling laws for the cluster size (radius R0) dependence of the energetics of uniform Coulomb explosion of heteroclusters (η=1) were derived, with the size dependence of the average (Ej,av) and maximal (Ej,M) ion energies being Ej,av=aR02 and Ej,M=(5a/3)R02, as well as for the ion energy distributions P(Ej)∝Ej1/2; Ej⩽Ej,M. These results for uniform Coulomb explosion serve as benchmark reference data for the assessment of the effects of nonuniform explosion, where the CVI scaling law for the energetics still holds, with deviations of the a coefficient, which increase with increasing η. Kinematic effects (for η>1) result in an isotope effect, predicting the enhancement (by 9%-11%) of EH,av for Coulomb explosion of (C4+H4+)η (η=3) relative to ED,av for Coulomb explosion of (C4+D4+)η (η=1.5), with the isotope effect being determined by the ratio of the kinematic parameters for the pair of Coulomb exploding clusters. Kinematic effects for nonuniform explosion also result in a narrow isotope dependent energy distribution (of width ΔE) of the light ions (with ΔE/EH,av≃0.3 and ΔE/ED,av≃0.4), with the distribution peaking at the high energy edge, in marked contrast with the uniform explosion case. Features of laser-heterocluster interactions were inferred from the analyses of the intensity dependent boundary radii (R0)I and the corresponding average D+ ion energies (ED,av)I, which provide a measure for optimization of the cluster size at intensity I for the neutron yield from dd nuclear fusion driven by Coulomb explosion (NFDCE) of these heteroclusters. We infer on the advantage of deuterium containing heteronuclear clusters, e.g., (CD4)n in comparison to homonuclear clusters, e.g., (D2)n/2, for dd NFDCE, where the highly charged heavy ions (e.g., C4+ or C6+) serve as energetic and kinematic triggers driving the D+ ions to a high (10-200 keV) energy domain.

Integrated and spectral energetics of the GLAS general circulation model

NASA Technical Reports Server (NTRS)

Tenenbaum, J.

1981-01-01

Integrated and spectral error energetics of the Goddard Laboratory for Atmospheric Sciences (GLAS) general circulation model are compared with observations for periods in January 1975, 1976, and 1977. For two cases the model shows significant skill in predicting integrated energetics quantities out to two weeks, and for all three cases, the integrated monthly mean energetics show qualitative improvements over previous versions of the model in eddy kinetic energy and barotropic conversions. Fundamental difficulties remain with leakage of energy to the stratospheric level. General circulation model spectral energetics predictions are compared with the corresponding observational spectra on a day by day basis. Eddy kinetic energy can be correct while significant errors occur in the kinetic energy of wavenumber three. Single wavenumber dominance in eddy kinetic energy and the correlation of spectral kinetic and potential energy are demonstrated.

Energetic ion production in high current hollow cathodes

NASA Astrophysics Data System (ADS)

Foster, John; Kovach, Yao; Arthur, Neil; Viges, Eric; Davis, Chris

2015-09-01

High power Hall and gridded ion thrusters are being considered as a propulsion option supporting human operations (cargo or tug) to Mars. These engines utilize hollow cathodes for plasma production and beam neutralization. It has now been well documented that these cathodes produce energetic ions when operated at high current densities. Such ions are observed with peak energies approaching 100 eV. Because these ions can drive erosion of the cathode assembly, they represent a credible failure mode. An understanding of energetic ion production and approaches to mitigation is therefore desired. Presented here are data documenting the presence of energetic ions for both a barium oxide and a lanthanum hexaboride cathode as measured using a retarding potential analyzer. Also presented are energetic ion mitigation approaches, which are designed to eliminate the ion energy transfer mechanism. NASA SBIR Contract NNX15CP62P.

Heliophysics: Space Storms and Radiation: Causes and Effects

NASA Astrophysics Data System (ADS)

Schrijver, Carolus J.; Siscoe, George L.

2010-05-01

Preface; 1. Perspective on heliophysics George L. Siscoe and Carolus J. Schrijver; 2. Introduction to space storms and radiation Sten Odenwald; 3. In-situ detection of energetic particles George Gloeckler; 4. Radiative signatures of energetic particles Tim Bastian; 5. Observations of solar and stellar eruptions, flares, and jets Hugh Hudson; 6. Models of coronal mass ejections and flares Terry Forbes; 7. Shocks in heliophysics Merav Opher; 8. Particle acceleration in shocks Dietmar Krauss-Varban; 9. Energetic particle transport Joe Giacalone; 10. Energy conversion in planetary magnetospheres Vytenis Vasyliunas; 11. Energization of trapped particles Janet Green; 12. Flares, CMEs, and atmospheric responses Tim Fuller-Rowell and Stanley C. Solomon; 13. Energetic particles and manned spaceflight 358 Stephen Guetersloh and Neal Zapp; 14. Energetic particles and technology Alan Tribble; Appendix I. Authors and editors; List of illustrations; List of tables; Bibliography; Index.

Heliophysics: Space Storms and Radiation: Causes and Effects

NASA Astrophysics Data System (ADS)

Schrijver, Carolus J.; Siscoe, George L.

2012-01-01

Preface; 1. Perspective on heliophysics George L. Siscoe and Carolus J. Schrijver; 2. Introduction to space storms and radiation Sten Odenwald; 3. In-situ detection of energetic particles George Gloeckler; 4. Radiative signatures of energetic particles Tim Bastian; 5. Observations of solar and stellar eruptions, flares, and jets Hugh Hudson; 6. Models of coronal mass ejections and flares Terry Forbes; 7. Shocks in heliophysics Merav Opher; 8. Particle acceleration in shocks Dietmar Krauss-Varban; 9. Energetic particle transport Joe Giacalone; 10. Energy conversion in planetary magnetospheres Vytenis Vasyliūnas; 11. Energization of trapped particles Janet Green; 12. Flares, CMEs, and atmospheric responses Tim Fuller-Rowell and Stanley C. Solomon; 13. Energetic particles and manned spaceflight 358 Stephen Guetersloh and Neal Zapp; 14. Energetic particles and technology Alan Tribble; Appendix I. Authors and editors; List of illustrations; List of tables; Bibliography; Index.

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.

Shock Wave Structure Mediated by Energetic Particles

NASA Astrophysics Data System (ADS)

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

2016-12-01

Energetic particles such as cosmic rays, Pick Up Ions (PUIs), and solar energetic particles can affect all facets of plasma physics and astrophysical plasma. Energetic particles play an especially significant role in the dissipative process at shocks and in determining their structure. The very interesting recent observations of shocks in the inner heliosphere found that many shocks appear to be significantly mediated by solar energetic particles which have a pressure that exceeds considerably both the thermal gas pressure and the magnetic field pressure. Energetic particles contribute an isotropic scalar pressure to the plasma system at the leading order, as well as introducing dissipation via a collisionless heat flux (diffusion) at the next order and a collisionless stress tensor (viscosity) at the second order. Cosmic-ray modified shocks were discussed by Axford et al. (1982), Drury (1983), and Webb (1983). Zank et al. (2014) investigated the incorporation of PUIs in the supersonic solar wind beyond 10AU, in the inner Heliosheath and in the Very Local Interstellar Medium. PUIs do not equilibrate collisionally with the background plasma in these regimes. In the absence of equilibration between plasma components, a separate coupled plasma description for the energetic particles is necessary. This model is used to investigate the structure of shock waves assuming that we can neglect the magnetic field. Specifically, we consider the dissipative role that both the energetic particle collisionless heat flux and viscosity play in determining the structure of collisionless shock waves. We show that the incorporation of both energetic particle collisionless heat flux and viscosity is sufficient to completely determine the structure of a shock. Moreover, shocks with three sub-shocks converge to the weak sub-shocks. This work differs from the investigation of Jokipii and Williams (1992) who restricted their attention to a cold thermal gas. For a cold thermal non-magnetized gas, all shocks are smoothed by cosmic ray diffusion and therefore viscosity is not an important process.

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

NASA Technical Reports Server (NTRS)

Schimmerling, Walter

1990-01-01

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

Impact of energetic-particle-driven geodesic acoustic modes on turbulence.

PubMed

Zarzoso, D; Sarazin, Y; Garbet, X; Dumont, R; Strugarek, A; Abiteboul, J; Cartier-Michaud, T; Dif-Pradalier, G; Ghendrih, Ph; Grandgirard, V; Latu, G; Passeron, C; Thomine, O

2013-03-22

The impact on turbulent transport of geodesic acoustic modes excited by energetic particles is evidenced for the first time in flux-driven 5D gyrokinetic simulations using the Gysela code. Energetic geodesic acoustic modes (EGAMs) are excited in a regime with a transport barrier in the outer radial region. The interaction between EGAMs and turbulence is such that turbulent transport can be enhanced in the presence of EGAMs, with the subsequent destruction of the transport barrier. This scenario could be particularly critical in those plasmas, such as burning plasmas, exhibiting a rich population of suprathermal particles capable of exciting energetic modes.

Modeling black-footed ferret energetics: Are southern release sites better?

USGS Publications Warehouse

Harrington, Lauren A.; Biggins, Dean E.; Alldredge, A. William

2006-01-01

Several models have been developed to estimate prey requirements and to assess habitat suitability of release sites for the black-footed ferret (Mustela nigripes) (e.g., Stromberg and others, 1983; Powell and others, 1985; Biggins and others, 1993). None of these models, however, addressed possible differences in energetic requirements between sites due to climatic differences within the ferret’s historical range. We used a simplified energetics model to examine the effect of variation in environmental conditions on ferret energetic requirements. The aim of the study was to determine whether the ferret might be more successful in one area than another.

Optimal exploration systems

NASA Astrophysics Data System (ADS)

Klesh, Andrew T.

This dissertation studies optimal exploration, defined as the collection of information about given objects of interest by a mobile agent (the explorer) using imperfect sensors. The key aspects of exploration are kinematics (which determine how the explorer moves in response to steering commands), energetics (which determine how much energy is consumed by motion and maneuvers), informatics (which determine the rate at which information is collected) and estimation (which determines the states of the objects). These aspects are coupled by the steering decisions of the explorer. We seek to improve exploration by finding trade-offs amongst these couplings and the components of exploration: the Mission, the Path and the Agent. A comprehensive model of exploration is presented that, on one hand, accounts for these couplings and on the other hand is simple enough to allow analysis. This model is utilized to pose and solve several exploration problems where an objective function is to be minimized. Specific functions to be considered are the mission duration and the total energy. These exploration problems are formulated as optimal control problems and necessary conditions for optimality are obtained in the form of two-point boundary value problems. An analysis of these problems reveals characteristics of optimal exploration paths. Several regimes are identified for the optimal paths including the Watchtower, Solar and Drag regime, and several non-dimensional parameters are derived that determine the appropriate regime of travel. The so-called Power Ratio is shown to predict the qualitative features of the optimal paths, provide a metric to evaluate an aircrafts design and determine an aircrafts capability for flying perpetually. Optimal exploration system drivers are identified that provide perspective as to the importance of these various regimes of flight. A bank-to-turn solar-powered aircraft flying at constant altitude on Mars is used as a specific platform for analysis using the coupled model. Flight-paths found with this platform are presented that display the optimal exploration problem characteristics. These characteristics are used to form heuristics, such as a Generalized Traveling Salesman Problem solver, to simplify the exploration problem. These heuristics are used to empirically show the successful completion of an exploration mission by a physical explorer.

Intense energetic electron flux enhancements in Mercury's magnetosphere: An integrated view with high‐resolution observations from MESSENGER

PubMed Central

Dewey, Ryan M.; Lawrence, David J.; Goldsten, John O.; Peplowski, Patrick N.; Korth, Haje; Slavin, James A.; Krimigis, Stamatios M.; Anderson, Brian J.; Ho, George C.; McNutt, Ralph L.; Raines, Jim M.; Schriver, David; Solomon, Sean C.

2016-01-01

Abstract The MErcury Surface, Space ENvironment, GEochemistry, and Ranging (MESSENGER) mission to Mercury has provided a wealth of new data about energetic particle phenomena. With observations from MESSENGER's Energetic Particle Spectrometer, as well as data arising from energetic electrons recorded by the X‐Ray Spectrometer and Gamma‐Ray and Neutron Spectrometer (GRNS) instruments, recent work greatly extends our record of the acceleration, transport, and loss of energetic electrons at Mercury. The combined data sets include measurements from a few keV up to several hundred keV in electron kinetic energy and have permitted relatively good spatial and temporal resolution for many events. We focus here on the detailed nature of energetic electron bursts measured by the GRNS system, and we place these events in the context of solar wind and magnetospheric forcing at Mercury. Our examination of data at high temporal resolution (10 ms) during the period March 2013 through October 2014 supports strongly the view that energetic electrons are accelerated in the near‐tail region of Mercury's magnetosphere and are subsequently “injected” onto closed magnetic field lines on the planetary nightside. The electrons populate the plasma sheet and drift rapidly eastward toward the dawn and prenoon sectors, at times executing multiple complete drifts around the planet to form “quasi‐trapped” populations. PMID:27830111

Energetic particle modes of q = 1 high-order harmonics in tokamak plasmas with monotonic weak magnetic shear

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

Ren, Zhen-Zhen; Wang, Feng; Fu, G. Y.

Linear and nonlinear simulations of high-order harmonics q=1 energetic particle modes excited by trapped energetic particles in tokamaks are carried out using kinetic/magnetohydrodynamic hybrid code M3D-K. It is found that with a flat safety factor profile in the core region, the linear growth rate of high-order harmonics (m=n>1) driven by energetic trapped particles can be higher than the m/n=1/1 component. The high m=n>1 modes become more unstable when the pressure of energetic particles becomes higher. Moreover, it is shown that there exist multiple resonant locations satisfying different resonant conditions in the phase space of energetic particles for the high-order harmonicsmore » modes, whereas there is only one precessional resonance for the m/n=1/1 harmonics. The fluid nonlinearity reduces the saturation level of the n=1 component, while it hardly affects those of the high n components, especially the modes with m=n=3,4. The frequency of these modes does not chirp significantly, which is different with the typical fishbone driven by trapped particles. Lastly, in addition, the flattening region of energetic particle distribution due to high-order harmonics excitation is wider than that due to m/n=1/1 component, although the m/n=1/1 component has a higher saturation amplitude.« less

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

PubMed

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

2016-11-01

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

Unusual solar energetic proton fluxes at 1 AU within an interplanetary CME

NASA Astrophysics Data System (ADS)

Mulligan, T.; Blake, J. B.; Mewaldt, R. A.

In mid December 2006 several flares on the Sun occurred in rapid succession, spawning several CMEs and bathing the Earth in multiple solar energetic particle (SEP) events. One such SEP occurring on December 15th was observed at the Earth just as an interplanetary CME (ICME) from a previous flare on December 13th was transiting the Earth. Although solar wind observations during this time show typical energetic proton fluxes from the prior SEP and IP shock driven ahead of the ICME, as the ICME passes the Earth unusual energetic particle signatures are observed. Measurements from ACE, Wind, and STEREO show unusual proton flux variations at energies ranging from ~3 MeV up to greater than 70 MeV. Within the Earth’s magnetosphere Polar HIST also sees unusual proton flux variations at energies greater than 10 MeV while crossing open field lines in the southern polar cap. However, no such variation in the energetic proton flux is observed at the GOES 10 or GOES 11 spacecraft in geosynchronous orbit. Differential fluxes observed at GOES 12 in the 15-40 MeV energy range show some variation. However, the overall energetic particle signature within the ICME at GEO orbits remains unclear. This event illustrates the need for caution when using GEO data in statistical studies of SEP events and in interplanetary models of energetic particle transport to 1 AU.

Energetic particle modes of q = 1 high-order harmonics in tokamak plasmas with monotonic weak magnetic shear

DOE PAGES

Ren, Zhen-Zhen; Wang, Feng; Fu, G. Y.; ...

2017-04-24

Linear and nonlinear simulations of high-order harmonics q=1 energetic particle modes excited by trapped energetic particles in tokamaks are carried out using kinetic/magnetohydrodynamic hybrid code M3D-K. It is found that with a flat safety factor profile in the core region, the linear growth rate of high-order harmonics (m=n>1) driven by energetic trapped particles can be higher than the m/n=1/1 component. The high m=n>1 modes become more unstable when the pressure of energetic particles becomes higher. Moreover, it is shown that there exist multiple resonant locations satisfying different resonant conditions in the phase space of energetic particles for the high-order harmonicsmore » modes, whereas there is only one precessional resonance for the m/n=1/1 harmonics. The fluid nonlinearity reduces the saturation level of the n=1 component, while it hardly affects those of the high n components, especially the modes with m=n=3,4. The frequency of these modes does not chirp significantly, which is different with the typical fishbone driven by trapped particles. Lastly, in addition, the flattening region of energetic particle distribution due to high-order harmonics excitation is wider than that due to m/n=1/1 component, although the m/n=1/1 component has a higher saturation amplitude.« less

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.

Effects of rear cavities on the wake behind an accelerating D-shaped bluff body

NASA Astrophysics Data System (ADS)

Lorite-Díez, M.; Jiménez-González, J. I.; Gutiérrez-Montes, C.; Martínez-Bazán, C.

2018-04-01

We investigate experimentally and numerically the transient development of the wake induced by a constant acceleration of a D-shaped bluff body, starting from rest and reaching a permanent regime of Reynolds number Re = 2000, under different values of acceleration and implementing three distinct rear geometrical configurations. Thus, alongside the classical blunt base, two control passive devices, namely, a straight cavity and an optimized, curved cavity, recently designed using adjoint optimization techniques, have also been used to assess their performance in transient flow conditions. Particle image velocimetry measurements were performed in a towing tank to characterize the near wake development in the early transient stages. It has been observed that the flow first develops symmetric shear layers with primary eddies attracted toward the base of the body due to the flow suction generated by the accelerated motion. Eventually, the interaction between the upper and lower shear layers provokes the destabilization of the flow and the symmetry breaking of the wake, finally giving rise to an alternate transitional vortex shedding regime. The transition between these phases is sped-up when the optimized cavity is used, reaching earlier the permanent flow conditions. In particular, the use of the optimized geometry has been shown to limit the growth of the primary eddies, decreasing both the recirculation and vortex formation length and providing with a more regularized, more organized vortex shedding. In addition, numerical simulations have been performed to evaluate the distribution of forces induced by the addition of rear cavities. In general, the aforementioned smoother and faster transition related to the use of optimized cavity translates into a lower averaged value of the drag coefficient, together with less energetic force fluctuations, regardless of the acceleration value.

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

ERIC Educational Resources Information Center

Piekiel, Nicholas William

2012-01-01

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

Using carbon emissions and oxygen consumption to estimate energetics parameters of cattle consuming forages

USDA-ARS?s Scientific Manuscript database

To evaluate newer indirect calorimetry system to quantify energetic parameters, 8 cross-bred beef steers (initial BW = 241 ± 4.10 kg) were used in a 77-d experiment to examine energetics parameters calculated from carbon dioxide (CO2), methane (CH4), and oxygen (O2) fluxes. Steers were individually ...

Experimental Investigation of the Role of Defects in Detonation Sensitivity of Energetic Materials: Development of Techniques for Characterization

DTIC Science & Technology

2008-03-04

energetic materials. The initial work was focused on design and construction of an apparatus for injecting defects into the crystals using PZT ceramics ...the PIXEL description is of the energetic texture of crystalline materials not apparent in adequate. The next determinant, B, is a clear 0 ..H

Nuclear gamma rays from energetic particle interactions

NASA Technical Reports Server (NTRS)

Ramaty, R.; Kozlovsky, B.; Lingenfelter, R. E.

1978-01-01

Gamma ray line emission from nuclear deexcitation following energetic particle reactions is evaluated. The compiled nuclear data and the calculated gamma ray spectra and intensities can be used for the study of astrophysical sites which contain large fluxes of energetic protons and nuclei. A detailed evaluation of gamma ray line production in the interstellar medium is made.

Development Of Nanoenergetic Micro-fluidic Jet Injectors

DTIC Science & Technology

2012-01-01

resulting in a uniform solder coating on to the exposed solder pads. Following solder coating , the material chamber and fluid reservoir were brought...assembly, and packaging of first generation nanoenergetic fluidic jet generators. The generators consist of an energetic material chamber, elastic...thickness, energetic material composition, and energetic material mass using high-speed photography and compared with theoretical calculations

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.

A Comparison of the Energetic Cost of Running in Marathon Racing Shoes.

PubMed

Hoogkamer, Wouter; Kipp, Shalaya; Frank, Jesse H; Farina, Emily M; Luo, Geng; Kram, Rodger

2018-04-01

Reducing the energetic cost of running seems the most feasible path to a sub-2-hour marathon. Footwear mass, cushioning, and bending stiffness each affect the energetic cost of running. Recently, prototype running shoes were developed that combine a new highly compliant and resilient midsole material with a stiff embedded plate. The aim of this study was to determine if, and to what extent, these newly developed running shoes reduce the energetic cost of running compared with established marathon racing shoes. 18 high-caliber athletes ran six 5-min trials (three shoes × two replicates) in prototype shoes (NP), and two established marathon shoes (NS and AB) during three separate sessions: 14, 16, and 18 km/h. We measured submaximal oxygen uptake and carbon dioxide production during minutes 3-5 and averaged energetic cost (W/kg) for the two trials in each shoe model. Compared with the established racing shoes, the new shoes reduced the energetic cost of running in all 18 subjects tested. Averaged across all three velocities, the energetic cost for running in the NP shoes (16.45 ± 0.89 W/kg; mean ± SD) was 4.16 and 4.01% lower than in the NS and AB shoes, when shoe mass was matched (17.16 ± 0.92 and 17.14 ± 0.97 W/kg, respectively, both p < 0.001). The observed percent changes were independent of running velocity (14-18 km/h). The prototype shoes lowered the energetic cost of running by 4% on average. We predict that with these shoes, top athletes could run substantially faster and achieve the first sub-2-hour marathon.

Ecological Energetic Perspectives on Responses of Nitrogen-Transforming Chemolithoautotrophic Microbiota to Changes in the Marine Environment

PubMed Central

Dang, Hongyue; Chen, Chen-Tung A.

2017-01-01

Transformation and mobilization of bioessential elements in the biosphere, lithosphere, atmosphere, and hydrosphere constitute the Earth’s biogeochemical cycles, which are driven mainly by microorganisms through their energy and material metabolic processes. Without microbial energy harvesting from sources of light and inorganic chemical bonds for autotrophic fixation of inorganic carbon, there would not be sustainable ecosystems in the vast ocean. Although ecological energetics (eco-energetics) has been emphasized as a core aspect of ecosystem analyses and microorganisms largely control the flow of matter and energy in marine ecosystems, marine microbial communities are rarely studied from the eco-energetic perspective. The diverse bioenergetic pathways and eco-energetic strategies of the microorganisms are essentially the outcome of biosphere-geosphere interactions over evolutionary times. The biogeochemical cycles are intimately interconnected with energy fluxes across the biosphere and the capacity of the ocean to fix inorganic carbon is generally constrained by the availability of nutrients and energy. The understanding of how microbial eco-energetic processes influence the structure and function of marine ecosystems and how they interact with the changing environment is thus fundamental to a mechanistic and predictive understanding of the marine carbon and nitrogen cycles and the trends in global change. By using major groups of chemolithoautotrophic microorganisms that participate in the marine nitrogen cycle as examples, this article examines their eco-energetic strategies, contributions to carbon cycling, and putative responses to and impacts on the various global change processes associated with global warming, ocean acidification, eutrophication, deoxygenation, and pollution. We conclude that knowledge gaps remain despite decades of tremendous research efforts. The advent of new techniques may bring the dawn to scientific breakthroughs that necessitate the multidisciplinary combination of eco-energetic, biogeochemical and “omics” studies in this field. PMID:28769878

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.

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.

Energetic particle characteristics of magnetotail flux ropes

NASA Technical Reports Server (NTRS)

Scholer, M.; Klecker, B.; Hovestadt, D.; Gloeckler, G.; Ipavich, F. M.; Galvin, A. B.

1985-01-01

During the recent ISEE-3 Geotail Mission three events have been identified from the magnetometer data which are consistent with a spacecraft crossing of a magnetotail flux rope. Energetic electron and proton observations obtained by the Max-Planck-Institut/University of Maryland sensor system during two of the possible flux rope events are presented. During one event remote sensing of the flux rope with energetic protons reveals that the flux rope is crossed by the spacecraft from south to north. This allows determination of the bandedness of the magnetic field twist and of the flux rope velocity relative to the spacecraft. A minimal flux rope radius of 3 earth radii is derived. Energetic proton intensity is highest just inside of the flux rope and decreases towards the core. Energetic electrons are streaming tailward near the outer boundary, indicating openness of the field lines, and are isotropic through the inner part of the flux rope.

Chirping and Sudden Excitation of Energetic-Particle-Driven Geodesic Acoustic Modes in a Large Helical Device Experiment

NASA Astrophysics Data System (ADS)

Wang, Hao; Todo, Yasushi; Ido, Takeshi; Suzuki, Yasuhiro

2018-04-01

Energetic-particle-driven geodesic acoustic modes (EGAMs) observed in a Large Helical Device experiment are investigated using a hybrid simulation code for energetic particles interacting with a magnetohydrodynamic (MHD) fluid. The frequency chirping of the primary mode and the sudden excitation of the half-frequency secondary mode are reproduced for the first time with the hybrid simulation using the realistic physical condition and the three-dimensional equilibrium. Both EGAMs have global spatial profiles which are consistent with the experimental measurements. For the secondary mode, the bulk pressure perturbation and the energetic particle pressure perturbation cancel each other out, and thus the frequency is lower than the primary mode. It is found that the excitation of the secondary mode does not depend on the nonlinear MHD coupling. The secondary mode is excited by energetic particles that satisfy the linear and nonlinear resonance conditions, respectively, for the primary and secondary modes.

Chirping and Sudden Excitation of Energetic-Particle-Driven Geodesic Acoustic Modes in a Large Helical Device Experiment.

PubMed

Wang, Hao; Todo, Yasushi; Ido, Takeshi; Suzuki, Yasuhiro

2018-04-27

Energetic-particle-driven geodesic acoustic modes (EGAMs) observed in a Large Helical Device experiment are investigated using a hybrid simulation code for energetic particles interacting with a magnetohydrodynamic (MHD) fluid. The frequency chirping of the primary mode and the sudden excitation of the half-frequency secondary mode are reproduced for the first time with the hybrid simulation using the realistic physical condition and the three-dimensional equilibrium. Both EGAMs have global spatial profiles which are consistent with the experimental measurements. For the secondary mode, the bulk pressure perturbation and the energetic particle pressure perturbation cancel each other out, and thus the frequency is lower than the primary mode. It is found that the excitation of the secondary mode does not depend on the nonlinear MHD coupling. The secondary mode is excited by energetic particles that satisfy the linear and nonlinear resonance conditions, respectively, for the primary and secondary modes.

EFFECT OF COHERENT STRUCTURES ON ENERGETIC PARTICLE INTENSITY IN THE SOLAR WIND AT 1 AU

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

Tessein, Jeffrey A.; Matthaeus, William H.; Wan, Minping

2015-10-10

We present results from an analysis of Advanced Composition Explorer (ACE) observations of energetic particles in the 0.047–4.78 MeV range associated with shocks and discontinuities in the solar wind. Previous work found a strong correlation between coherent structures and energetic particles measured by ACE/EPAM. Coherent structures are identified using the Partial Variance of Increments (PVI) method, which is essentially a normalized vector increment. The correlation was based on a superposed epoch analysis using over 12 years of data. Here, we examine many individual high-PVI events to better understand this association emphasizing intervals selected from data with shock neighborhoods removed. Wemore » find that in many cases the local maximum in PVI is in a region of rising or falling energetic particle intensity, which suggests that magnetic discontinuities may act as barriers inhibiting the motion of energetic particles across them.« less

Study of thermal sensitivity and thermal explosion violence of energetic materials in the LLNL ODTX system

NASA Astrophysics Data System (ADS)

Hsu, P. C.; Hust, G.; Zhang, M. X.; Lorenz, T. K.; Reynolds, J. G.; Fried, L.; Springer, H. K.; Maienschein, J. L.

2014-05-01

Incidents caused by fire and combat operations can heat energetic materials that may lead to thermal explosion and result in structural damage and casualty. Some explosives may thermally explode at fairly low temperatures (< 100 °C) and the violence from thermal explosion may cause significant damage. Thus it is important to understand the response of energetic materials to thermal insults. The One Dimensional Time to Explosion (ODTX) system at the Lawrence Livermore National Laboratory has been used for decades to measure times to explosion, threshold thermal explosion temperature, and determine kinetic parameters of energetic materials. Samples of different configurations (pressed part, powder, paste, and liquid) can be tested in the system. The ODTX testing can also provide useful data for assessing the thermal explosion violence of energetic materials. Recent ODTX experimental data are reported in the paper.

Association between magnetic field fluctuations and energetic particle bursts in the earth's magnetotail

NASA Technical Reports Server (NTRS)

Lui, A. T. Y.; Krimigis, S. M.; Armstrong, T. P.

1982-01-01

The association between energetic protons (0.29-0.50 MeV) and simultaneous local fluctuations of magnetic field at 35 to 45 earth radii in the magnetotail is examined statistically with data from APL/JHU particle telescopes aboard IMP 7 and IMP 8. About four satellite years of 5.5 min averaged measurements are used in this study. In addition to confirming that the level of magnetic field fluctuations generally increases with the presence of energetic protons and their streaming anisotropy, it is found that increases in occurrence frequency of streaming of energetic protons are ordered far better by magnetic field fluctuations than by proximity to the neutral sheet. However, the presence of large magnetic field fluctuations (delta B greater than 5 nT or delta B/B greater than 50%) is neither a necessary nor a sufficient condition for the detection of large streaming in energetic protons.

Detector and energy analyzer for energetic-hydrogen in beams and plasmas

DOEpatents

Bastasz, Robert J.; Hughes, Robert C.; Wampler, William R.

1988-01-01

A detector for detecting energetic hydrogen ions and atoms ranging in energy from about 1 eV up to 1 keV in an evacuated environment includes a Schottky diode with a palladium or palladium-alloy gate metal applied to a silicondioxide layer on an n-silicon substrate. An array of the energetic-hydrogen detectors having a range of energy sensitivities form a plasma energy analyzer having a rapid response time and a sensitivity for measuring fluxes of energetic hydrogen. The detector is sensitive to hydrogen and its isotopes but is insensitive to non-hydrogenic particles. The array of energetic-hydrogen detectors can be formed on a single silicon chip, with thin-film layers of gold metal applied in various thicknesses to successive detectors in the array. The gold layers serve as particle energy-filters so that each detector is sensitive to a different range of hydrogen energies.

Detector and energy analyzer for energetic-hydrogen in beams and plasmas

DOEpatents

Bastasz, R.J.; Hughes, R.C.; Wampler, W.R.

1988-11-01

A detector for detecting energetic hydrogen ions and atoms ranging in energy from about 1 eV up to 1 keV in an evacuated environment includes a Schottky diode with a palladium or palladium-alloy gate metal applied to a silicon-dioxide layer on an n-silicon substrate. An array of the energetic-hydrogen detectors having a range of energy sensitivities form a plasma energy analyzer having a rapid response time and a sensitivity for measuring fluxes of energetic hydrogen. The detector is sensitive to hydrogen and its isotopes but is insensitive to non-hydrogenic particles. The array of energetic-hydrogen detectors can be formed on a single silicon chip, with thin-film layers of gold metal applied in various thicknesses to successive detectors in the array. The gold layers serve as particle energy-filters so that each detector is sensitive to a different range of hydrogen energies. 4 figs.

Inverse Energy Dispersion of Energetic Ions Observed in the Magnetosheath

NASA Technical Reports Server (NTRS)

Lee, S. H.; Sibeck, D. G.; Hwang, K.-J.; Wang, Y.; Silveira, M. V. D.; Fok, M.-C.; Mauk, B. H.; Cohen, I. J.; Ruohoniemi, J. M.; Kitamura, N.;

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.

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.

Head Shadow, Squelch, and Summation Effects with an Energetic or Informational Masker in Bilateral and Bimodal CI Users

ERIC Educational Resources Information Center

Pyschny, Verena; Landwehr, Markus; Hahn, Moritz; Lang-Roth, Ruth; Walger, Martin; Meister, Hartmut

2014-01-01

Purpose: The objective of the study was to investigate the influence of noise (energetic) and speech (energetic plus informational) maskers on the head shadow (HS), squelch (SQ), and binaural summation (SU) effect in bilateral and bimodal cochlear implant (CI) users. Method: Speech recognition was measured in the presence of either a competing…

Efficient generation and transportation of energetic electrons in a carbon nanotube array target

NASA Astrophysics Data System (ADS)

Ji, Yanling; Jiang, Gang; Wu, Weidong; Wang, Chaoyang; Gu, Yuqiu; Tang, Yongjian

2010-01-01

Laser-driven energetic electron propagation in a carbon nanotube-array target is investigated using two-dimensional particle-in-cell simulations. Energetic electrons are efficiently generated when the array is irradiated by a short intense laser pulse. Confined and guided transportation of energetic electrons in the array is achieved by exploiting strong transient electromagnetic fields created at the wall surfaces of nanotubes. The underlying mechanisms are discussed in detail. Our investigation shows that the laser energy can be transferred more effectively to the target electrons in the array than that of in the flat foil due to the hole structures in the array.

Energetic Charged Particle Emission from Hydrogen-Loaded pd and ti Cathodes and its Enhancement by He-4 Implantation

NASA Astrophysics Data System (ADS)

Lipson, A. G.; Miley, G. H.; Lipson, A. G.; Lyakhov, B. F.; Roussetski, A. S.

2006-02-01

In this paper, we demonstrate reproducible emissions of energetic alphas and protons appearing in an energy range where both cosmic ray interference and possible alpha emissions from contamination (e.g., radon) is assumed to be negligible. We also show that He4 doping of Pd and Ti cathodes leads to a significant enhancement of the energetic charged particles emission (ECPE). This measurement of the emissions of energetic (MeV) particles, in a region of low background interference plus their enhancement by He4 doping provides very strong support for the existence of LENR processes in the crystalline lattice of deuterated metals.

Method for chemically inactivating energetic materials and forming a nondetonable product therefrom

DOEpatents

Tadros, Maher E.

2002-01-01

A method for rendering nondetonble energetic materials, such as are contained in or removed from decommissioned ordnance. The energetic materials are either combined with epoxy hardener or are combined with other compounds, preferably amine compounds, to form a substance that functions as an epoxy hardener. According to the invention, energetic materials (including TNT, RDX and Composition B) that are treated according to the invention method yield a reaction product that is non-explosive, that serves to harden or cure conventional epoxy resin to form a stable, nonexplosive waste product. Epoxy hardener made using the method of the invention is also described.

Molecular dynamics simulations to calculate glass transition temperature and elastic constants of novel polyethers.

PubMed

Sarangapani, Radhakrishnan; Reddy, Sreekantha T; Sikder, Arun K

2015-04-01

Molecular dynamics simulations studies are carried out on hydroxyl terminated polyethers that are useful in energetic polymeric binder applications. Energetic polymers derived from oxetanes with heterocyclic side chains with different energetic substituents are designed and simulated under the ensembles of constant particle number, pressure, temperature (NPT) and constant particle number, volume, temperature (NVT). Specific volume of different amorphous polymeric models is predicted using NPT-MD simulations as a function of temperature. Plots of specific volume versus temperature exhibited a characteristic change in slope when amorphous systems change from glassy to rubbery state. Several material properties such as Young's, shear, and bulk modulus, Poisson's ratio, etc. are predicted from equilibrated structures and established the structure-property relations among designed polymers. Energetic performance parameters of these polymers are calculated and results reveal that the performance of the designed polymers is comparable to the benchmark energetic polymers like polyNIMMO, polyAMMO and polyBAMO. Overall, it is worthy remark that this molecular simulations study on novel energetic polyethers provides a good guidance on mastering the design principles and allows us to design novel polymers of tailored properties. Copyright © 2015 Elsevier Inc. All rights reserved.

VISIONS: Remote Observations of a Spatially-Structured Filamentary Source of Energetic Neutral Atoms near the Polar Cap Boundary During an Auroral Substorm

NASA Technical Reports Server (NTRS)

Collier, Michael R.; Chornay, D.; Clemmons, J.; Keller, J. W.; Klenzing, J.; Kujawski, J.; McLain, J.; Pfaff, R.; Rowland, D.; Zettergren, M.

2015-01-01

We report initial results from the VISualizing Ion Outflow via Neutral atom imaging during a Substorm (VISIONS) rocket that flew through and near several regions of enhanced auroral activity and also sensed regions of ion outflow both remotely and directly. The observed neutral atom fluxes were largest at the lower energies and generally higher in the auroral zone than in the polar cap. In this paper, we focus on data from the latter half of the VISIONS trajectory when the rocket traversed the polar cap region. During this period, many of the energetic neutral atom spectra show a peak at 100 electronvolts. Spectra with peaks around 100 electronvolts are also observed in the Electrostatic Ion Analyzer (EIA) data consistent with these ions comprising the source population for the energetic neutral atoms. The EIA observations of this low energy population extend only over a few tens of kilometers. Furthermore, the directionality of the arriving energetic neutral atoms is consistent with either this spatially localized source of energetic ions extending from as low as about 300 kilometers up to above 600 kilometers or a larger source of energetic ions to the southwest.

Collision-based energetic comparison of rolling and hopping over obstacles

PubMed Central

Iida, Fumiya

2018-01-01

Locomotion of machines and robots operating in rough terrain is strongly influenced by the mechanics of the ground-machine interactions. A rolling wheel in terrain with obstacles is subject to collisional energy losses, which is governed by mechanics comparable to hopping or walking locomotion. Here we investigate the energetic cost associated with overcoming an obstacle for rolling and hopping locomotion, using a simple mechanics model. The model considers collision-based interactions with the ground and the obstacle, without frictional losses, and we quantify, analyse, and compare the sources of energetic costs for three locomotion strategies. Our results show that the energetic advantages of the locomotion strategies are uniquely defined given the moment of inertia and the Froude number associated with the system. We find that hopping outperforms rolling at larger Froude numbers and vice versa. The analysis is further extended for a comparative study with animals. By applying size and inertial properties through an allometric scaling law of hopping and trotting animals to our models, we found that the conditions at which hopping becomes energetically advantageous to rolling roughly corresponds to animals’ preferred gait transition speeds. The energetic collision losses as predicted by the model are largely verified experimentally. PMID:29538459

Structure of Energetic Particle Mediated Shocks Revisited

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

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

2017-05-20

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

Energetic particle configuration in the magnetosphere of Saturn: Advances and open questions.

NASA Astrophysics Data System (ADS)

Sergis, N.

2011-12-01

The energetic particle population in Saturn's magnetosphere was initially sampled during the Pioneer 11 and Voyager 1 and 2 flybys in the early 1980s. It was, however, the far more sophisticated energetic particle suite, the Magnetospheric Imaging Instrument (MIMI) on the Cassini spacecraft that offered new insight of the energetic particles in Saturn's environment. Since July 2004, the three energetic particle detectors of MIMI, the Low Energy Magnetospheric Measurement System (LEMMS), the Charge Energy Mass Spectrometer (CHEMS) and the Ion and Neutral Camera (INCA), provide energetic ion directional intensities, ion and electron energy spectra and ion composition in a keV-to-MeV energy range. In particular, through detailed energetic neutral atoms (ENA) imaging, INCA resolved the perennial limitation of in situ data (spatial vs. temporal variability), offering an overview of large parts of the magnetosphere and capturing the ongoing dynamical activity (e.g. hot plasma injections), regardless of the spacecraft's position. The results obtained so far have clearly revealed that hot plasma plays a key role in several processes active in a wide range of spatial scales in the Saturnian magnetosphere, such as the formation of high energy trapped particle radiation belts in the inner magnetosphere and of a partial, rotating ring current in the middle and outer magnetosphere, the plasma energization in the midnight-to-dawn local time sector and the variability of the Saturnian auroral UV and radio emissions. The extended coverage provided by the numerous (over 150 as of August 2011) revolutions of Cassini has helped us construct a comprehensive (yet not complete) picture of the hot plasma distribution and composition in Saturn's magnetosphere. The most surprising characteristic was the direct observation that the energetic ion distribution is strongly asymmetric with local time, forming a broadened dayside plasma sheet which becomes thinner and more intense in the nightside, with a seasonal, solar wind-driven tilt. Comparison with thermal plasma data (Cassini/CAPS) showed that at least 50% of the total plasma pressure at larger (>8 Rs) radial distances is contributed by the hot (>keV) plasma, with energetic O+ ions being the major pressure carriers. The inclusion of magnetic field data (Cassini/MAG) verified, more than three decades after the Voyager flybys, that Saturn possesses a high plasma β magnetosphere (β>1 beyond 8 Rs). In addition, in both in situ and remote measurements, the energetic particle populations exhibit intense temporal (non-periodic) variability, with typical range of at least one order of magnitude. In this paper we review the most significant energetic particle-related Cassini findings, and discus some of the scientific issues of great interest and importance that still need to be addressed during the remaining years of the mission, such as the well observed -still not fully explained- periodicities in plasma and energetic particle properties, the seasonal dependence of its distribution and better understanding of the physical mechanism causing the hot plasma injections.

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

Loew, G.H.; Axe, F.U.; Collins, J.R.

In this study, we have investigated the plausibility of a key postulated transformation of the proximal imidazole ligand (His 175) to an imidazolate by proton transfer to a nearby aspartate (Asp 235) absent in Mb. The proton relay system studied included not only models for the His 175 and Asp 235 residues but also for a nearby Trp 191 residue that could also interact with Asp 235 through hydrogen bonding and polarization. Two semiempirical quantum mechanical methods, Am1 and MNDO/H, with improved capabilities of describing H-bonded systems, were used to calculate the enthalpies of the three tautomeric forms of themore » proton relay system corresponding to the proton on the His, Asp, and Trp, respectively. These calculations were made for several models of the effect of the iron. Relative tautomeric enthalpies were calculated both with H-atom only optimization, keeping the heavy atoms fixed in their X-ray positions, and additional optimization that allowed the model Asp residue to relax. Transition-state enthalpies for the proton transfer from His to Asp were also calculated. The results of these studies suggest that the crucial postulated proton transfer from His to Asp is energetically favored, but only in the presence of the interaction of the iron with the imidazole ligand. Another stable form of the cluster, with competing proton transfer from the Trp to the Asp, was found only when the Asp position was allowed to optimize.« less

Explaining sex differences in lifespan in terms of optimal energy allocation in the baboon.

PubMed

King, Annette M; Kirkwood, Thomas B L; Shanley, Daryl P

2017-10-01

We provide a quantitative test of the hypothesis that sex role specialization may account for sex differences in lifespan in baboons if such specialization causes the dependency of fitness upon longevity, and consequently the optimal resolution to an energetic trade-off between somatic maintenance and other physiological functions, to differ between males and females. We present a model in which females provide all offspring care and males compete for access to reproductive females and in which the partitioning of available energy between the competing fitness-enhancing functions of growth, maintenance, and reproduction is modeled as a dynamic behavioral game, with the optimal decision for each individual depending upon his/her state and the behavior of other members of the population. Our model replicates the sexual dimorphism in body size and sex differences in longevity and reproductive scheduling seen in natural populations of baboons. We show that this outcome is generally robust to perturbations in model parameters, an important finding given that the same behavior is seen across multiple populations and species in the wild. This supports the idea that sex differences in longevity result from differences in the value of somatic maintenance relative to other fitness-enhancing functions in keeping with the disposable soma theory. © 2017 The Author(s). Evolution © 2017 The Society for the Study of Evolution.

Optimal body size and energy expenditure during winter: why are voles smaller in declining populations?

PubMed

Ergon, Torbjørn; Speakman, John R; Scantlebury, Michael; Cavanagh, Rachel; Lambin, Xavier

2004-03-01

Winter is energetically challenging for small herbivores because of greater energy requirements for thermogenesis at a time when little energy is available. We formulated a model predicting optimal wintering body size, accounting for the scaling of both energy expenditure and assimilation to body size, and the trade-off between survival benefits of a large size and avoiding survival costs of foraging. The model predicts that if the energy cost of maintaining a given body mass differs between environments, animals should be smaller in the more demanding environments, and there should be a negative correlation between body mass and daily energy expenditure (DEE) across environments. In contrast, if animals adjust their energy intake according to variation in survival costs of foraging, there should be a positive correlation between body mass and DEE. Decreasing temperature always increases equilibrium DEE, but optimal body mass may either increase or decrease in colder climates depending on the exact effects of temperature on mass-specific survival and energy demands. Measuring DEE with doubly labeled water on wintering Microtus agrestis at four field sites, we found that DEE was highest at the sites where voles were smallest despite a positive correlation between DEE and body mass within sites. This suggests that variation in wintering body mass between sites was due to variation in food quality/availability and not adjustments in foraging activity to varying risks of predation.

An analysis of the energetic reward offered by field bean (Vicia faba) flowers: Nectar, pollen, and operative force.

PubMed

Bailes, Emily J; Pattrick, Jonathan G; Glover, Beverley J

2018-03-01

Global consumption of crops with a yield that is dependent on animal pollinators is growing, with greater areas planted each year. However, the floral traits that influence pollinator visitation are not usually the focus of breeding programmes, and therefore, it is likely that yield improvements may be made by optimizing floral traits to enhance pollinator visitation rates. We investigated the variation present in the floral reward of the bee-pollinated crop Vicia faba (field bean). We examined the genetic potential for breeding flowers with a greater reward into current commercial varieties and used bee behavioral experiments to gain insight into the optimal nectar concentration to maximize bee preference. There was a large range of variation in the amount of pollen and nectar reward of flowers in the genotypes investigated. Bee behavioral experiments using nectar sugar concentrations found in V. faba lines suggest that Bombus terrestris prefers 55% w/w sugar solution over 40% w/w, but has no preference between 55% w/w and 68% w/w sugar solution. We provide a first indication of the force required to open V. faba flowers. Our results provide a valuable starting point toward breeding for varieties with optimized floral reward. Field studies are now needed to verify whether the genetic potential for breeding more rewarding flowers can translate into higher yield and yield stability.

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.

Characterization of Cyclohexanone Inclusions in Class 1 RDX

DTIC Science & Technology

2014-06-01

characterized with respect to solvent inclusions in support of a U.S. Army Research Laboratory (ARL) program to model Multiscale Response of Energetic...pertinent to their modeling effort under the Multiscale Response of Energetic Materials (MREM) program, and the Weapons and Materials Research...support of a U.S. Army Research Laboratory (ARL) initiative called “ Multiscale Modeling of Energetic Materials” (MREM). The MREM program aims, for

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

Energetic Residues from Blow-in-Place Detonation of 60-mm and 120-mm Fuzed High-Explosive Mortar Cartridges

DTIC Science & Technology

2008-10-01

ER D C/ CR R EL T R -0 8 -1 9 Energetic Residues from Blow-in-Place Detonation of 60-mm and 120-mm Fuzed High-Explosive Mortar Cartridges...Figure 4. Sample filtration setup. ............................................................................................................. 8 ...15 Table 8 . HE munitions BIP and live-fire detonation energetics residues data. .................................. 17 ERDC/CRREL TR-08

A D-D/D-T fusion reaction based neutron generator system for liver tumor BNCT

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

Koivunoro, H.; Lou, T.P.; Leung, K. N.

2003-04-02

Boron-neutron capture therapy (BNCT) is an experimental radiation treatment modality used for highly malignant tumor treatments. Prior to irradiation with low energetic neutrons, a 10B compound is located selectively in the tumor cells. The effect of the treatment is based on the high LET radiation released in the {sup 10}B(n,{alpha}){sup 7}Li reaction with thermal neutrons. BNCT has been used experimentally for brain tumor and melanoma treatments. Lately applications of other severe tumor type treatments have been introduced. Results have shown that liver tumors can also be treated by BNCT. At Lawrence Berkeley National Laboratory, various compact neutron generators based onmore » D-D or D-T fusion reactions are being developed. The earlier theoretical studies of the D-D or D-T fusion reaction based neutron generators have shown that the optimal moderator and reflector configuration for brain tumor BNCT can be created. In this work, the applicability of 2.5 MeV neutrons for liver tumor BNCT application was studied. The optimal neutron energy for external liver treatments is not known. Neutron beams of different energies (1eV < E < 100 keV) were simulated and the dose distribution in the liver was calculated with the MCNP simulation code. In order to obtain the optimal neutron energy spectrum with the D-D neutrons, various moderator designs were performed using MCNP simulations. In this article the neutron spectrum and the optimized beam shaping assembly for liver tumor treatments is presented.« less

Magic Trees in Mammalians Respiration or when Evolution Selected Clever Physical Systems

NASA Astrophysics Data System (ADS)

Sapoval, B.; Filoche, M.

2013-01-01

The respiratory system of mammalians is made of two successive branched structures with different physiological functions. The upper structure, or bronchial tree, is a fluid transportation system made of approximately 15 generations of bifurcations leading to the order of 215 = 30,000 bronchioles with a diameter of order 0.5 mm in the human lung.1 The branching pattern continues up to generation 23 but the structure and function of each of the subsequent structures, called the acini, is different. Each acinus is made of a branched system of ducts surrounded by alveolae and play the role of a diffusion cell where oxygen and carbon dioxide are exchanged with blood across the alveolar membrane.2 We show in this paper that the bronchial tree presents simultaneously several optimal properties of totally different nature. It is first energy efficient;3-6 second, it is space filling;7 and third it is "rapid" as discussed here. It is this multi-optimality that is qualified here as magic. The multi-optimality physical characteristic suggests that, in the course of evolution, an organ selected against one criterion could have been later used for a totally different reason. For example, once energetic efficiency for the transport of a viscous fluid like blood has been selected, the same genetic material could have been used for its optimized rapidity. This would have allowed the emergence of mammalian respiration made of inspiration-expiration cycles. For this phenomenon to exist, the rapid character is essential, as fresh air has to reach the gas exchange organs, the pulmonary acini, before the start of expiration.

Homeostasis of exercise hyperpnea and optimal sensorimotor integration: the internal model paradigm.

PubMed

Poon, Chi-Sang; Tin, Chung; Yu, Yunguo

2007-10-15

Homeostasis is a basic tenet of biomedicine and an open problem for many physiological control systems. Among them, none has been more extensively studied and intensely debated than the dilemma of exercise hyperpnea - a paradoxical homeostatic increase of respiratory ventilation that is geared to metabolic demands instead of the normal chemoreflex mechanism. Classical control theory has led to a plethora of "feedback/feedforward control" or "set point" hypotheses for homeostatic regulation, yet so far none of them has proved satisfactory in explaining exercise hyperpnea and its interactions with other respiratory inputs. Instead, the available evidence points to a far more sophisticated respiratory controller capable of integrating multiple afferent and efferent signals in adapting the ventilatory pattern toward optimality relative to conflicting homeostatic, energetic and other objectives. This optimality principle parsimoniously mimics exercise hyperpnea, chemoreflex and a host of characteristic respiratory responses to abnormal gas exchange or mechanical loading/unloading in health and in cardiopulmonary diseases - all without resorting to a feedforward "exercise stimulus". Rather, an emergent controller signal encoding the projected metabolic level is predicted by the principle as an exercise-induced 'mental percept' or 'internal model', presumably engendered by associative learning (operant conditioning or classical conditioning) which achieves optimality through continuous identification of, and adaptation to, the causal relationship between respiratory motor output and resultant chemical-mechanical afferent feedbacks. This internal model self-tuning adaptive control paradigm opens a new challenge and exciting opportunity for experimental and theoretical elucidations of the mechanisms of respiratory control - and of homeostatic regulation and sensorimotor integration in general.

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.;

Solar-energetic particles as a probe of the inner heliosphere

NASA Astrophysics Data System (ADS)

Chollet, Eileen Emily

2008-06-01

In this dissertation, I explore the relationship between solar energetic particles (SEPs) and the interplanetary magnetic field, and I use observations of SEPs to probe the region of space between the Sun and the Earth. After an introduction of major concepts in heliospheric physics, describing some of the history of energetic particles and defining the data sets used in the work, the rest of this dissertation is organized around three major concepts related to energetic particle transport: magnetic field-line length, interplanetary turbulence, and particle scattering and diffusion. In Chapter 2, I discuss how energetic particles can be used to measure the lengths of field lines and how particle scattering complicates the interpretation of these measurements. I then propose applying these measurements to a particular open problem: the origin and properties of heliospheric current sheets. In the next chapter, I move from the large to small scale and apply energetic particle measurements to important problems in interplanetary turbulence. I introduce two energetic- particle features, one of which I discovered in the course of this work, which have size scales roughly that of the correlation scale of the turbulence (the largest scale over which observations are expected to be similar). I discuss how multi-spacecraft measurements of these energetic particle features can provide a measure of the correlation scale independent of the magnetic field measurements. Finally, I consider interplanetary scattering and diffusion in detail. I describe new observations of particle diffusion in the direction perpendicular to the average magnetic field, showing that particles only scatter a few times between their injection at the Sun and observation at the Earth. I also provide numerical simulation results of diffusion parallel to the field which can be used to correct for the effects of transport on the particles. These corrections allow inferences to be made about the particle energies at injection from observations of the event-integrated fluences at 1 AU. By carefully including scattering, cooling, field line meandering and turbulence effects, solar-energetic particles become a powerful tool for studying the inner heliosphere.

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.

Luminescent Characteristics of a Pulsed Discharge Plasma in Xe-KBr Mixture

NASA Astrophysics Data System (ADS)

Heneral, A. A.; Zhmenyak, Y. V.

2018-03-01

A mixture of xenon with a nontoxic halogen carrier Xe-KBr is used to create a plasma radiation source at the 282-nm transition of the XeBr* molecule excited by a high-voltage pulsed-periodic discharge. The luminescence spectra of the plasma of a longitudinal pulsed-periodic discharge in the Xe-KBr mixture at low pressures are studied experimentally. The most intense UV bands of exciplex XeBr* molecules are recorded in the spectral range of 250-350 nm. The spectral, temporal, and energetic characteristics of the radiation source are presented, as well as the dependence of the XeBr* exciplex molecule formation efficiency on the discharge excitation conditions. The optimal conditions for the excitation of UV radiation in the pulsed-periodic discharge plasma are determined.

Manifestly covariant classical correlation dynamics I. General theory

NASA Astrophysics Data System (ADS)

Lin, Shiru; Wang, Yanchao; Chen, Zhongfang

2018-06-01

By means of density functional theory (DFT) computations and particle-swarm optimization (PSO) structure searches, we herein predict five low-lying energy structures of two-dimensional (2D) aluminum monoxide (AlO) nanosheets. Their high cohesive energy, absence of imaginary phonon dispersion, and good thermal stability make them feasible targets for experimental realization. These monolayers exhibit diverse structural topologies, for instance, PmA- and Pmm-AlO possess buckled four- and six-membered AlO rings, whereas P62-, PmB-, and P6 m-AlO have pores of varied sizes. Interestingly, the most energetically preferred monolayers, PmA- and Pmm-AlO, feature wide band gaps (2.45 and 5.13 eV, respectively), which are promising for green and blue light-emitting devices (LEDs) and photodetectors.

Nonadiabatic quantum dynamics and laser control of Br2 in solid argon.

PubMed

Accardi, A; Borowski, A; Kühn, O

2009-07-02

A five-dimensional reaction surface-vibronic coupling model is introduced to describe the B- to C-state predissociation dynamics of Br(2) occupying a double substitutional lattice site in a face-centered cubic argon crystal at low temperatures. The quantum dynamics driven by a Franck-Condon vertical excitation is investigated, revealing the role of matrix cage compression for efficient nonadiabatic transitions. Vibrational preexcitation of the Br(2) bond in the electronic ground state can be used to access a different regime of predissociation which does not require substantial matrix compression because the Franck-Condon window shifts into the energetic range of the B-C level crossing. Using optimal control theory, it is shown how vibrational preexcitation can be achieved via a pump-dump-type mechanism involving the repulsive C state.

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.

Overview of Advanced Electromagnetic Propulsion Development at NASA Glenn Research Center

NASA Technical Reports Server (NTRS)

Pencil, Eric J.; Kamhawi, Hani; Gilland, James H.; Arrington, Lynn A.

2005-01-01

NASA Glenn Research Center s Very High Power Electric Propulsion task is sponsored by the Energetics Heritage Project. Electric propulsion technologies currently being investigated under this program include pulsed electromagnetic plasma thrusters, magnetoplasmadynamic thrusters, helicon plasma sources as well as the systems models for high power electromagnetic propulsion devices. An investigation and evaluation of pulsed electromagnetic plasma thruster performance at energy levels up to 700 Joules is underway. On-going magnetoplasmadynamic thruster experiments will investigate applied-field performance characteristics of gas-fed MPDs. Plasma characterization of helicon plasma sources will provide additional insights into the operation of this novel propulsion concept. Systems models have been developed for high power electromagnetic propulsion concepts, such as pulsed inductive thrusters and magnetoplasmadynamic thrusters to enable an evaluation of mission-optimized designs.

Energy-efficient methane production from macroalgal biomass through chemo disperser liquefaction.

PubMed

Tamilarasan, K; Kavitha, S; Rajesh Banu, J; Arulazhagan, P; Yeom, Ick Tae

2017-03-01

In this study, an effort has been made to reduce the energy cost of liquefaction by coupling a mechanical disperser with a chemical (sodium tripolyphosphate). In terms of the cost and specific energy demand of liquefaction, the algal biomass disintegrated at 12,000rpm for 30min, and an STPP dosage of about 0.04g/gCOD was chosen as an optimal parameter. Chemo disperser liquefaction (CDL) was found to be energetically and economically sustainable in terms of liquefaction, methane production, and net profit (15%, 0.14gCOD/gCOD, and 4 USD/Ton of algal biomass) and preferable to disperser liquefaction (DL) (10%, 0.11 gCOD/gCOD, and -475 USD/Ton of algal biomass). Copyright © 2016 Elsevier Ltd. All rights reserved.

Electronic structure and bonding of ozone

NASA Astrophysics Data System (ADS)

Kalemos, Apostolos; Mavridis, Aristides

2008-08-01

The ground and low-lying states of ozone (O3) have been studied by multireference variational methods and large basis sets. We have constructed potential energy curves along the bending coordinate for (1,2) 1A', (1,2) 1A'', (1,2) 3A', and (1,2) 3A'' symmetries, optimizing at the same time the symmetric stretching coordinate. Thirteen minima have been located whose geometrical and energetic characteristics are in very good agreement with existing experimental data. Special emphasis has been given to the interpretation of the chemical bond through valence-bond-Lewis diagrams; their appropriate use captures admirably the bonding nature of the O3 molecule. The biradical character of its ground state, adopted long ago by the scientific community, does not follow from a careful analysis of its wave function.

Ab initio atomic recombination reaction energetics on model heat shield surfaces

NASA Technical Reports Server (NTRS)

Senese, Fredrick; Ake, Robert

1992-01-01

Ab initio quantum mechanical calculations on small hydration complexes involving the nitrate anion are reported. The self-consistent field method with accurate basis sets has been applied to compute completely optimized equilibrium geometries, vibrational frequencies, thermochemical parameters, and stable site labilities of complexes involving 1, 2, and 3 waters. The most stable geometries in the first hydration shell involve in-plane waters bridging pairs of nitrate oxygens with two equal and bent hydrogen bonds. A second extremely labile local minimum involves out-of-plane waters with a single hydrogen bond and lies about 2 kcal/mol higher. The potential in the region of the second minimum is extremely flat and qualitatively sensitive to changes in the basis set; it does not correspond to a true equilibrium structure.

Elements of the electric arc furnace's environmental management

NASA Astrophysics Data System (ADS)

Ioana, Adrian; Semenescu, Augustin; Costoiu, Mihnea; Marcu, Dragoş

2017-12-01

The paper presents a theoretical and experimental analysis of the polluting generating mechanisms for steel making in the Electric Arc Furnaces (EAF). The scheme for the environment's polluting system through the EAF is designed and presented in this paper. The ecological experimenting consisted of determining by specialized measures of the dust percentage in the evacuated gases from the EAF and of thereof gas pollutants. From the point of view of reducing the impact on the environment, the main problem of the electric arc furnace (EAF) is the optimization of the powder collecting from the process gases, both from the furnace and from the work-area. The paper deals with the best dependence between the aggregate's constructive, functional and technological factors, which are necessary for the furnace's ecologization and for its energetically-technologically performances increasing.

Phobos-Grunt ; Russian Sample Return Mission

NASA Astrophysics Data System (ADS)

Marov, M.

As an important milestone in the Mars exploration, space vehicle of new generation "Phobos-Grunt" is planned to be launched by the Russian Aviation and Space Agency. The project is optimized around Phobos sample return mission and follow up missions targeted to study some Main asteroid belt bodies, NEO , and short period comets. The principal constrain is "Soyuz-Fregat" rather than "Proton" launcher utilization to accomplish these challenging goals. The vehicle design incorporates innovative SEP technology involving electrojet engines that allowed us to increase significantly the missions energetic capabilities, as well as high autonomous on- board systems . Basic criteria underlining the "Phobos-Grunt" mission scenario, scientific objections and rationale, involving Mars observations during the vehicle insertion into Mars orbit and Phobos approach manoeuvres, are discussed and an opportunity for international cooperation is suggested.

Overcoming the energetic limitations of syngas fermentation.

PubMed

Molitor, Bastian; Marcellin, Esteban; Angenent, Largus T

2017-12-01

The fermentation of synthesis gas (including carbon monoxide, carbon dioxide, and hydrogen) with anaerobic acetogens is an established biotechnological process that has recently been transferred to a commercial scale. The natural product spectrum of acetogens is natively restricted to acetate, ethanol, and 2,3-butanediol but is rapidly expanding to heterologous products. Syngas fermentation can achieve high carbon-efficiencies; however, the underlying metabolism is operating at a thermodynamic limit. This necessitates special enzymatic properties for energy conservation by acetogens. Therefore, the availability of cellular energy is considered to restrain the efficient production of energy-intense products with complex production pathways. The optimization of the feed-gas composition and other process parameters, genetic engineering, and integration with other biotechnologies is required to overcome this limitation. Copyright © 2017 Elsevier Ltd. All rights reserved.

Ab Initio Study of Structural and Electronic Properties of (ZnO) n "Magical" Nanoclusters n = (34, 60)

NASA Astrophysics Data System (ADS)

Bovhyra, Rostyslav; Popovych, Dmytro; Bovgyra, Oleg; Serednytski, Andrew

2017-01-01

Density functional theory studies of the structural and electronic properties of nanoclusters (ZnO) n ( n = 34, 60) in different geometric configurations were conducted. For each cluster, an optimization (relaxation) of structure geometry was performed, and the basic properties of the band structure were investigated. It was established that for the (ZnO)34 nanoclusters, the most stable are fullerene-like hollow structures that satisfy the rule of six isolated quadrangles. For the (ZnO)60 nanoclusters, different types of isomers, including hollow structures and sodalite-like structures composed from (ZnO)12 nanoclusters, were investigated. It was determined that the most energetically favorable structure was sodalite-type structure composed of seven (ZnO)12 clusters with common quadrangle edges.

A theoretical study of the reaction of Ti+ with ethane

NASA Astrophysics Data System (ADS)

Moc, Jerzy; Fedorov, Dmitri G.; Gordon, Mark S.

2000-06-01

The doublet and quartet potential energy surfaces for the Ti++C2H6→TiC2H4++H2 and Ti++C2H6→TiCH2++CH4 reactions are studied using density functional theory (DFT) with the B3LYP functional and ab initio coupled cluster CCSD(T) methods with high quality basis sets. Structures have been optimized at the DFT level and the minima connected to each transition state (TS) by following the intrinsic reaction coordinate (IRC). Relative energies are calculated both at the DFT and coupled-cluster levels of theory. The relevant parts of the potential energy surface, especially key transition states, are also studied using multireference wave functions with the final energetics obtained with multireference second-order perturbation theory.

Scoring functions for protein-protein interactions.

PubMed

Moal, Iain H; Moretti, Rocco; Baker, David; Fernández-Recio, Juan

2013-12-01

The computational evaluation of protein-protein interactions will play an important role in organising the wealth of data being generated by high-throughput initiatives. Here we discuss future applications, report recent developments and identify areas requiring further investigation. Many functions have been developed to quantify the structural and energetic properties of interacting proteins, finding use in interrelated challenges revolving around the relationship between sequence, structure and binding free energy. These include loop modelling, side-chain refinement, docking, multimer assembly, affinity prediction, affinity change upon mutation, hotspots location and interface design. Information derived from models optimised for one of these challenges can be used to benefit the others, and can be unified within the theoretical frameworks of multi-task learning and Pareto-optimal multi-objective learning. Copyright © 2013 Elsevier Ltd. All rights reserved.

“Straining” to Separate the Rare Earths: How the Lanthanide Contraction Impacts Chelation by Diglycolamide Ligands

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

Ellis, Ross J.; Brigham, Derek M.; Delmau, Laetitia

The subtle energetic differences underpinning adjacent lanthanide discrimination are explored with diglycolamide ligands. Our approach converges liquid–liquid extraction experiments with solution-phase X-ray absorption spectroscopy (XAS) and density functional theory (DFT) simulations, spanning the lanthanide series. The homoleptic [(DGA)3Ln]3+ complex was confirmed in the organic extractive solution by XAS, and this was modeled using DFT. An interplay between steric strain and coordination energies apparently gives rise to a nonlinear trend in discriminatory lanthanide ion complexation across the series. Our results highlight the importance of optimizing chelate molecular geometry to account for both coordination interactions and strain energies when designing new ligandsmore » for efficient adjacent lanthanide separation for rare-earth refining.« less

“Straining” to Separate the Rare Earths: How the Lanthanide Contraction Impacts Chelation by Diglycolamide Ligands

DOE PAGES

Ellis, Ross J.; Brigham, Derek M.; Delmau, Laetitia; ...

2016-11-23

The subtle energetic differences underpinning adjacent lanthanide discrimination are explored with diglycolamide ligands. Our approach converges liquid–liquid extraction experiments with solution-phase X-ray absorption spectroscopy (XAS) and density functional theory (DFT) simulations, spanning the lanthanide series. The homoleptic [(DGA)3Ln]3+ complex was confirmed in the organic extractive solution by XAS, and this was modeled using DFT. An interplay between steric strain and coordination energies apparently gives rise to a nonlinear trend in discriminatory lanthanide ion complexation across the series. Our results highlight the importance of optimizing chelate molecular geometry to account for both coordination interactions and strain energies when designing new ligandsmore » for efficient adjacent lanthanide separation for rare-earth refining.« less

Determination of the optimal proportions of public and private funds in project budget management

NASA Astrophysics Data System (ADS)

Pykhtin, Kirill; Simankina, Tatyana; Karmokova, Kristina; Zonova, Alevtina

2017-10-01

Although the historical period of public-private partnership in the Russian federation is rather short, yet this type of cooperation of private entrepreneurs and authorities became the major driver of growth in such areas as construction, utilities, infrastructure and energetics. However, even though the experience of foreign countries is much larger than of Russia, great number of human resources are still consumed within disputes and disquisitions in order to assess the ratio of private and public funds. The present paper is based on the idea that this ratio can be determined for each of the industries with the use of statistical data. The authors offered the change in project cost range within the project classification regarding to the “project scale” characteristic.

Modelisation et optimisation des systemes energetiques a l'aide d'algorithmes evolutifs

NASA Astrophysics Data System (ADS)

Hounkonnou, Sessinou M. William

Optimization of thermal and nuclear plant has many economics advantages as well as environmentals. Therefore new operating points research and use of new tools to achieve those kind of optimization are the subject of many studies. In this momentum, this project is intended to optimize energetic systems precisely the secondary loop of Gentilly 2 nuclear plant using both the extraction of the high and low pressure turbine as well as the extraction of the mixture coming from the steam generator. A detailed thermodynamic model of the various equipment of the secondary loop such as the feed water heaters, the moisture separator-reheater, the dearator, the condenser and the turbine is carried out. We use Matlab software (version R2007b, 2007) with the library for the thermodynamic properties of water and steam (XSteam pour Matlab, Holmgren, 2006). A model of the secondary loop is than obtained thanks to the assembly of the different equipments. A simulation of the equipment and the complete cycle enabled us to release two objectifs functions knowing as the net output and the efficiency which evolve in an opposite way according to the variation of the extractions. Due to the complexity of the problem, we use a method based on the genetic algorithms for the optimization. More precisely we used a tool which was developed at the "Institut de genie nucleaire" named BEST (Boundary Exploration Search Technique) developed in VBA* (Visual BASIC for Application) for its ability to converge more quickly and to carry out a more exhaustive search at the border of the optimal solutions. The use of the DDE (Dynamic Data Exchange) enables us to link the simulator and the optimizer. The results obtained show us that they still exists several combinations of extractions which make it possible to obtain a better point of operation for the improvement of the performance of Gentilly 2 power station secondary loop. *Trademark of Microsoft

Evaluation of the accuracy of mono-energetic electron and beta-emitting isotope dose-point kernels using particle and heavy ion transport code system: PHITS.

PubMed

Shiiba, Takuro; Kuga, Naoya; Kuroiwa, Yasuyoshi; Sato, Tatsuhiko

2017-10-01

We assessed the accuracy of mono-energetic electron and beta-emitting isotope dose-point kernels (DPKs) calculated using the particle and heavy ion transport code system (PHITS) for patient-specific dosimetry in targeted radionuclide treatment (TRT) and compared our data with published data. All mono-energetic and beta-emitting isotope DPKs calculated using PHITS, both in water and compact bone, were in good agreement with those in literature using other MC codes. PHITS provided reliable mono-energetic electron and beta-emitting isotope scaled DPKs for patient-specific dosimetry. Copyright © 2017 Elsevier Ltd. All rights reserved.

Research in space physics at the University of Iowa, 1982

NASA Technical Reports Server (NTRS)

Vanallen, J. A.; Frank, L. A.; Gurnett, D. A.; Shawhan, S. D.; Robison, E. D.; Robertson, T. D.

1983-01-01

The 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 examined. Matters under current investigation are following: energetic particles trapped in the Earth's magnetic field, origin and propagation of very low frequency radio waves and electrostatic, the magnetospheres of Jupiter, Saturn and prospectively Uranus and Neptune, diffusion of energetic particles in Saturn's magnetosphere, radio emissions from Jupiter and Saturn, solar modulation and the heliocentric radial dependence of the intensity of galactic cosmic rays, interplanetary propagation and acceleration of energetic particles, the theory of wave phenomena in turbulent plasmas, and basic wave-particle-chemical processes in the ionospheric plasma.

Effects of a transient sea surface temperature anomaly on the energetics of the Mintz-Arakawa model atmosphere

NASA Technical Reports Server (NTRS)

Chow, S. H.

1974-01-01

The possible response of the atmosphere, as simulated by the two level Mintz-Arakawa global general circulation model, to a transient North Pacific sea surface temperature anomaly is investigated in terms of the energetics both in the spatial and wave number domains. Results indicate that the transient SST variations of reasonable magnitude in the North Pacific Ocean can induce a disturbing effect on the global energetics both in the spatial and wave number domains. The ability of the two level Mintz-Arakawa model to simulate the atmospheric energetics is also examined. Except in the tropics, the model exhibits a reasonable and realistic energy budget.

Impact of segregation energetics on oxygen conductivity at ionic grain boundaries

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

Aidhy, Dilpuneet S; Zhang, Yanwen; Weber, William J

2014-01-01

In pursuit of whether nanocrystallinity could lead to higher anion conductivity, research has revealed contradicting results exposing the limited understanding of point defect energetics at grain boundaries (GBs)/interfaces. By disentangling and addressing key GB energetics issues, i.e., segregation, migration and binding energies of oxygen vacancies in the presence and absence of dopants at the GBs, and the segregation energetics of dopants, we elucidate, using atomic simulations of doped ceria, that dopant segregation is the key factor leading to degradation of oxygen conductivity in nanocrystalline materials. A framework for designing enhanced conducting nanocrystalline materials is proposed where the focus of dopingmore » strategies shifts from bulk to segregation at GBs.« less

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

Energetic-ion acceleration and transport in the upstream region of Jupiter: Voyager 1 and 2

NASA Technical Reports Server (NTRS)

Baker, D. N.; Zwickl, R. D.; Carbary, J. F.; Krimigis, S. M.; Lepping, R. P.

1982-01-01

Long-lived upstream energetic ion events at Jupiter appear to be very similar in nearly all respects to upstream ion events at Earth. A notable difference between the two planetary systems is the enhanced heavy ion compositional signature reported for the Jovian events. This compositional feature has suggested that ions escaping from the Jovian magnetosphere play an important role in forming upstream ion populations at Jupiter. In contrast, models of energetic upstream ions at Earth emphasize in situ acceleration of reflected solar wind ions within the upstream region itself. Using Voyager 1 and 2 energetic ( approximately 30 keV) ion measurements near the magnetopause, in the magnetosheath, and immediately upstream of the bow shock, the compositional patterns are examined together with typical energy spectra in each of these regions. A model involving upstream Fermi acceleration early in events and emphasizing energetic particle escape in the prenoon part of the Jovian magnetosphere late in events is presented to explain many of the features in the upstream region of Jupiter.

Integrated and spectral energetics of the GLAS general circulation model

NASA Technical Reports Server (NTRS)

Tenenbaum, J.

1982-01-01

Integrated and spectral error energetics of the GLAS General circulation model are compared with observations for periods in January 1975, 1976, and 1977. For two cases the model shows significant skill in predicting integrated energetics quantities out to two weeks, and for all three cases, the integrated monthly mean energetics show qualitative improvements over previous versions of the model in eddy kinetic energy and barotropic conversions. Fundamental difficulties remain with leakage of energy to the stratospheric level, particularly above strong initial jet streams associated in part with regions of steep terrain. The spectral error growth study represents the first comparison of general circulation model spectral energetics predictions with the corresponding observational spectra on a day by day basis. The major conclusion is that eddy kinetics energy can be correct while significant errors occur in the kinetic energy of wavenumber 3. Both the model and observations show evidence of single wavenumber dominance in eddy kinetic energy and the correlation of spectral kinetics and potential energy.

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.

Apparatus and method for extracting power from energetic ions produced in nuclear fusion

DOEpatents

Fisch, N.J.; Rax, J.M.

1994-12-20

An apparatus and method of extracting power from energetic ions produced by nuclear fusion in a toroidal plasma to enhance respectively the toroidal plasma current and fusion reactivity. By injecting waves of predetermined frequency and phase traveling substantially in a selected poloidal direction within the plasma, the energetic ions become diffused in energy and space such that the energetic ions lose energy and amplify the waves. The amplified waves are further adapted to travel substantially in a selected toroidal direction to increase preferentially the energy of electrons traveling in one toroidal direction which, in turn, enhances or generates a toroidal plasma current. In an further adaptation, the amplified waves can be made to preferentially increase the energy of fuel ions within the plasma to enhance the fusion reactivity of the fuel ions. The described direct, or in situ, conversion of the energetic ion energy provides an efficient and economical means of delivering power to a fusion reactor. 4 figures.

Energetic electrons driven in the polarization direction of an intense laser beam incident normal to a solid target

DOE PAGES

Seely, J. F.; Hudson, L. T.; Pereira, N.; ...

2016-02-24

Experiments were performed at the LLNL Titan laser to measure the propagation direction of the energetic electrons that were generated during the interaction of the polarized laser beam with solid targets in the case of normal incidence. The energetic electrons propagated through vacuum to spectator metal wires in the polarization direction and in the perpendicular direction, and the K shell spectra from the different wire materials were recorded as functions of the distance from the laser focal spot. It was found that the fluence of the energetic electrons driven into the spectator wires in the polarization direction compared to themore » perpendicular direction was larger and increased with the distance from the focal spot. Finally, this indicates that energetic electrons are preferentially driven in the direction of the intense oscillating electric field of the incident laser beam in agreement with the multiphoton inverse Bremsstrahlung absorption process.« less

Self-similarity in nature

NASA Astrophysics Data System (ADS)

Timashev, S. F.

2000-02-01

A general phenomenological approach to the analysis of experimental temporal, spatial and energetic series for extracting truly physical non-model parameters ("passport data") is presented, which may be used to characterize and distinguish the evolution as well as the spatial and energetic structure of any open nonlinear dissipative system. This methodology is based on a postulate concerning the crucial information contained in the sequences of non-regularities of the measured dynamic variable (temporal, spatial, energetic). In accordance with this approach, multi-parametric formulas for dynamic variable power spectra as well as for structural functions of different orders are identical for every spatial-temporal-energetic level of the system under consideration. In effect, this entails the introduction of a new kind of self-similarity in Nature. An algorithm has been developed for obtaining as many "passport data" as are necessary for the characterization of a dynamic system. Applications of this approach in the analysis of various experimental series (temporal, spatial, energetic) demonstrate its potential for defining adequate phenomenological parameters of different dynamic processes and structures.

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

NASA Technical Reports Server (NTRS)

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

High frequency fishbone driven by passing energetic ions in tokamak plasmas

NASA Astrophysics Data System (ADS)

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

2017-05-01

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

High frequency fishbone driven by passing energetic ions in tokamak plasmas

DOE PAGES

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

2017-03-22

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

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

PubMed

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

2018-04-23

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

The energetics of organic synthesis inside and outside the cell

PubMed Central

Amend, Jan P.; LaRowe, Douglas E.; McCollom, Thomas M.; Shock, Everett L.

2013-01-01

Thermodynamic modelling of organic synthesis has largely been focused on deep-sea hydrothermal systems. When seawater mixes with hydrothermal fluids, redox gradients are established that serve as potential energy sources for the formation of organic compounds and biomolecules from inorganic starting materials. This energetic drive, which varies substantially depending on the type of host rock, is present and available both for abiotic (outside the cell) and biotic (inside the cell) processes. Here, we review and interpret a library of theoretical studies that target organic synthesis energetics. The biogeochemical scenarios evaluated include those in present-day hydrothermal systems and in putative early Earth environments. It is consistently and repeatedly shown in these studies that the formation of relatively simple organic compounds and biomolecules can be energy-yielding (exergonic) at conditions that occur in hydrothermal systems. Expanding on our ability to calculate biomass synthesis energetics, we also present here a new approach for estimating the energetics of polymerization reactions, specifically those associated with polypeptide formation from the requisite amino acids. PMID:23754809

Apparatus and method for extracting power from energetic ions produced in nuclear fusion

DOEpatents

Fisch, Nathaniel J.; Rax, Jean M.

1994-01-01

An apparatus and method of extracting power from energetic ions produced by nuclear fusion in a toroidal plasma to enhance respectively the toroidal plasma current and fusion reactivity. By injecting waves of predetermined frequency and phase traveling substantially in a selected poloidal direction within the plasma, the energetic ions become diffused in energy and space such that the energetic ions lose energy and amplify the waves. The amplified waves are further adapted to travel substantially in a selected toroidal direction to increase preferentially the energy of electrons traveling in one toroidal direction which, in turn, enhances or generates a toroidal plasma current. In an further adaptation, the amplified waves can be made to preferentially increase the energy of fuel ions within the plasma to enhance the fusion reactivity of the fuel ions. The described direct, or in situ, conversion of the energetic ion energy provides an efficient and economical means of delivering power to a fusion reactor.

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.

Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials

DTIC Science & Technology

2007-08-01

code) 2007 Reprint Aug 2006-Aug 2007 Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials W911NF-04-1-0178 sub 2781-USC-DOA...Priya Vashishta 213 821 2663 Reset Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials Priya Vashishta,∗ Rajiv K. Kalia...function of the particle velocity that drives the shock [18]. The MD and experimental data agree very well. Furthermore, the simulation shows a sudden

Unusual Observations during the December 2006 Solar Energetic Particle Events within an Interplanetary Coronal Mass Ejection at 1 AU

NASA Astrophysics Data System (ADS)

Mulligan, T.; Blake, J. B.; Mewaldt, R. A.; Leske, R. A.

2008-08-01

In mid December 2006 several flares on the Sun occurred in rapid succession, spawning several CMEs and bathing the Earth in multiple solar energetic particle (SEP) events. One such SEP event occurring on December 14 was observed at the Earth just as an interplanetary CME (ICME) from a previous flare on December 13 was transiting the Earth. Although solar wind observations during this time show typical energetic proton fluxes from the prior SEP event and IP shock driven ahead of the ICME, as the ICME passes the Earth unusual energetic particle signatures are observed. Measurements from ACE, Wind, and STEREO show proton flux variations at energies ranging from ~3 MeV up to greater than 70 MeV. Energetic electron signatures from ACE show similar variations. Within the Earth's magnetosphere Polar HIST also sees these proton flux variations at energies greater than 10 MeV while crossing open field lines in the southern polar cap. Although no such variation in the energetic proton flux is observed at the GOES 11 spacecraft in geosynchronous orbit near the subsolar region, differential fluxes observed at GOES 11 and GOES 12 in the 15-40 MeV energy range do show some variability, indicating the signature is observable near dawn and dusk.

Energetic Particles: From Sun to Heliosphere - and vice versa

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

Energetics Applications for the Oil and Gas Industry

DOE PAGES

Brinsden, Mark; Boock, Andrea; Baum, Dennis

2015-08-07

Here, early motivation and use of energetic materials in the Western World by Alfred Nobel was intended to facilitate mining, construction, and demolition activities. The motivation for the work was the recognized need for a safer energetic material as an alternate to unstabilized nitroglycerine. The invention of dynamite by Nobel was widely adopted in the civilian world and brought a fortune to Nobel, resulting in the formation of the annual Nobel Prize awards, recognizing significant achievements across many fields of endeavour. Nonetheless, further development of energetics was primarily motivated by and funded for military purposes, rather than civilian usage. Andmore » indeed much investment has been given to the development and characterization of military energetics and their application. An example application is the precision shaped charge, primarily developed as a means of focusing energy in a narrow metallic jet for deep penetration of heavy armor. However, the largest costumer today and for many years for shaped charges is not the military, but rather the oil and gas industry, which has adapted the military technology for perforation of oil and gas wells. While there are similar aspects to desired penetration capabilities in both applications, there are enough differences to warrant energetics R & D focused on oil and gas industry needs.« less

Energetic Particles: From Sun to Heliosphere - and vice versa

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Biparental incubation-scheduling: no experimental evidence for major energetic constraints

PubMed Central

Cresswell, Will; Rutten, Anne L.; Valcu, Mihai; Kempenaers, Bart

2015-01-01

Incubation is energetically demanding, but it is debated whether these demands constrain incubation-scheduling (i.e., the length, constancy, and timing of incubation bouts) in cases where both parents incubate. Using 2 methods, we experimentally reduced the energetic demands of incubation in the semipalmated sandpiper, a biparental shorebird breeding in the harsh conditions of the high Arctic. First, we decreased the demands of incubation for 1 parent only by exchanging 1 of the 4 eggs for an artificial egg that heated up when the focal bird incubated. Second, we reanalyzed the data from the only published experimental study that has explicitly tested energetic constraints on incubation-scheduling in a biparentally incubating species (Cresswell et al. 2003). In this experiment, the energetic demands of incubation were decreased for both parents by insulating the nest cup. We expected that the treated birds, in both experiments, would change the length of their incubation bouts, if biparental incubation-scheduling is energetically constrained. However, we found no evidence that heating or insulation of the nest affected the length of incubation bouts: the combined effect of both experiments was an increase in bout length of 3.6min (95% CI: −33 to 40), which is equivalent to a 0.5% increase in the length of the average incubation bout. These results demonstrate that the observed biparental incubation-scheduling in semipalmated sandpipers is not primarily driven by energetic constraints and therefore by the state of the incubating bird, implying that we still do not understand the factors driving biparental incubation-scheduling. PMID:25713473

Biparental incubation-scheduling: no experimental evidence for major energetic constraints.

PubMed

Bulla, Martin; Cresswell, Will; Rutten, Anne L; Valcu, Mihai; Kempenaers, Bart

2015-01-01

Incubation is energetically demanding, but it is debated whether these demands constrain incubation-scheduling (i.e., the length, constancy, and timing of incubation bouts) in cases where both parents incubate. Using 2 methods, we experimentally reduced the energetic demands of incubation in the semipalmated sandpiper, a biparental shorebird breeding in the harsh conditions of the high Arctic. First, we decreased the demands of incubation for 1 parent only by exchanging 1 of the 4 eggs for an artificial egg that heated up when the focal bird incubated. Second, we reanalyzed the data from the only published experimental study that has explicitly tested energetic constraints on incubation-scheduling in a biparentally incubating species (Cresswell et al. 2003). In this experiment, the energetic demands of incubation were decreased for both parents by insulating the nest cup. We expected that the treated birds, in both experiments, would change the length of their incubation bouts, if biparental incubation-scheduling is energetically constrained. However, we found no evidence that heating or insulation of the nest affected the length of incubation bouts: the combined effect of both experiments was an increase in bout length of 3.6min (95% CI: -33 to 40), which is equivalent to a 0.5% increase in the length of the average incubation bout. These results demonstrate that the observed biparental incubation-scheduling in semipalmated sandpipers is not primarily driven by energetic constraints and therefore by the state of the incubating bird, implying that we still do not understand the factors driving biparental incubation-scheduling.

Effects of Echinostoma trivolvis metacercariae infection during development and metamorphosis of the wood frog (Lithobates sylvaticus).

PubMed

Orlofske, Sarah A; Belden, Lisa K; Hopkins, William A

2017-01-01

Many organisms face energetic trade-offs between defense against parasites and other host processes that may determine overall consequences of infection. These trade-offs may be particularly evident during unfavorable environmental conditions or energetically demanding life history stages. Amphibian metamorphosis, an ecologically important developmental period, is associated with drastic morphological and physiological changes and substantial energetic costs. Effects of the trematode parasite Echinostoma trivolvis have been documented during early amphibian development, but effects during later development and metamorphosis are largely unknown. Using a laboratory experiment, we examined the energetic costs of late development and metamorphosis coupled with E. trivolvis infection in wood frogs, Lithobates [=Rana] sylvaticus. Echinostoma infection intensity did not differ between tadpoles examined prior to and after completing metamorphosis, suggesting that metacercariae were retained through metamorphosis. Infection with E. trivolvis contributed to a slower growth rate and longer development period prior to the initiation of metamorphosis. In contrast, E. trivolvis infection did not affect energy expenditure during late development or metamorphosis. Possible explanations for these results include the presence of parasites not interfering with pronephros degradation during metamorphosis or the mesonephros compensating for any parasite damage. Overall, the energetic costs of metamorphosis for wood frogs were comparable to other species with similar life history traits, but differed from a species with a much shorter duration of metamorphic climax. Our findings contribute to understanding the possible role of energetic trade-offs between parasite defense and host processes by considering parasite infection with simultaneous energetic demands during a sensitive period of development. Copyright © 2016 Elsevier Inc. All rights reserved.

An Analysis of Conjugate Ground-based and Space-based Measurements of Energetic Electrons during Substorms

NASA Astrophysics Data System (ADS)

Sivadas, N.; Semeter, J. L.

2015-12-01

Substorms within the Earth's magnetosphere release energy in the form of energetic charged particles and several kinds of waves within the plasma. Depending on their strength, satellite-based navigation and communication systems are adversely affected by the energetic charged particles. Like many other natural phenomena, substorms can have a severe economic impact on a technology-driven society such as ours. Though energization of charged particles is known to occur in the magnetosphere during substorms, the source of this population and its relation to traditional acceleration region dynamics, are not completely understood. Combining measurements of energetic charged particles within the plasmasheet and that of charged particles precipitated in to the ionosphere will provide a better understanding of the role of processes that accelerate these charged particles. In the current work, we present energetic electron flux measured indirectly using data from ground-based Incoherent Scatter Radar and that measured directly at the plasmasheet by the THEMIS spacecraft. Instances of low-altitude-precipitation observed from ground suggest electrons of energy greater than 300 keV, possibly arising from particle injection events during substorms at the magnetically conjugate locations in the plasmasheet. The differences and similarities in the measurements at the plasmasheet and the ionosphere indicate the role different processes play in influencing the journey of these energetic particles form the magnetosphere to the ionosphere. Our observations suggest that there is a lot more to be understood of the link between magnetotail dynamics and energetic electron precipitation during substorms. Understanding this may open up novel and potentially invaluable ways of diagnosing the magnetosphere from the ground.

Energetic electron bursts in the plasma sheet and their relation with BBFs

NASA Astrophysics Data System (ADS)

Duan, A. Y.; Cao, J. B.; Dunlop, M.; Wang, Z. Q.

2014-11-01

We studied energetic electron bursts (EEBs) (40-250 keV) in the plasma sheet (PS) and their relation to bursty bulk flows (BBFs) using the data recorded by Cluster from 2001 to 2009. The EEBs in the PS can be classified into four types. Three types of EEBs are dispersionless, including EEBs accompanied with BBFs (V > 250 km/s) but without dipolarization front (DF); EEBs accompanied with both dipolarization front (DF) and BBF; and EEBs accompanied with DF and fast flow with V < 250 km/s. One type of EEB, i.e., EEBs not accompanied with BBFs and DFs, is dispersed. The energetic electrons (40-130 keV) can be easily transported earthward by BBFs due to the strong dawn-dusk electric field embedded in BBFs. The DFs in BBFs can produce energetic electrons (40 to 250 keV). For the EEBs with DF and BBFs, the superposed epoch analyses show that the increase of energetic electron flux has two phases: gradual increase phase before DF and rapid increase phase concurrent with DF. In the PS around x = -18 RE, 60%-70% of EEBs are accompanied with BBFs, indicating that although hitherto there have been various acceleration mechanisms of energetic electrons, most of the energetic electrons in the PS are related with magnetic reconnection, and they are produced either directly by magnetic reconnection or indirectly by the DFs within BBFs. In the BBF's braking region of -12 RE < x < -10 RE, 20% of EEBs are accompanied with BBFs. The corresponding ratio between EEBs and BBFs shows a dawn-dusk asymmetry.

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

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Toward the identification of molecular cogs.

PubMed

Dziubiński, Maciej; Lesyng, Bogdan

2016-04-05

Computer simulations of molecular systems allow determination of microscopic interactions between individual atoms or groups of atoms, as well as studies of intramolecular motions. Nevertheless, description of structural transformations at the mezoscopic level and identification of causal relations associated with these transformations is very difficult. Structural and functional properties are related to free energy changes. Therefore, to better understand structural and functional properties of molecular systems, it is required to deepen our knowledge of free energy contributions arising from molecular subsystems in the course of structural transformations. The method presented in this work quantifies the energetic contribution of each pair of atoms to the total free energy change along a given collective variable. Next, with the help of a genetic clustering algorithm, the method proposes a division of the system into two groups of atoms referred to as molecular cogs. Atoms which cooperate to push the system forward along a collective variable are referred to as forward cogs, and those which work in the opposite direction as reverse cogs. The procedure was tested on several small molecules for which the genetic clustering algorithm successfully found optimal partitionings into molecular cogs. The primary result of the method is a plot depicting the energetic contributions of the identified molecular cogs to the total Potential of Mean Force (PMF) change. Case-studies presented in this work should help better understand the implications of our approach, and were intended to pave the way to a future, publicly available implementation. © 2015 Wiley Periodicals, Inc.

Cluster dynamics transcending chemical dynamics toward nuclear fusion

PubMed Central

Heidenreich, Andreas; Jortner, Joshua; Last, Isidore

2006-01-01

Ultrafast cluster dynamics encompasses femtosecond nuclear dynamics, attosecond electron dynamics, and electron-nuclear dynamics in ultraintense laser fields (peak intensities 1015–1020 W·cm−2). Extreme cluster multielectron ionization produces highly charged cluster ions, e.g., (C4+(D+)4)n and (D+I22+)n at IM = 1018 W·cm−2, that undergo Coulomb explosion (CE) with the production of high-energy (5 keV to 1 MeV) ions, which can trigger nuclear reactions in an assembly of exploding clusters. The laser intensity and the cluster size dependence of the dynamics and energetics of CE of (D2)n, (HT)n, (CD4)n, (DI)n, (CD3I)n, and (CH3I)n clusters were explored by electrostatic models and molecular dynamics simulations, quantifying energetic driving effects, and kinematic run-over effects. The optimization of table-top dd nuclear fusion driven by CE of deuterium containing heteroclusters is realized for light-heavy heteroclusters of the largest size, which allows for the prevalence of cluster vertical ionization at the highest intensity of the laser field. We demonstrate a 7-orders-of-magnitude enhancement of the yield of dd nuclear fusion driven by CE of light-heavy heteroclusters as compared with (D2)n clusters of the same size. Prospective applications for the attainment of table-top nucleosynthesis reactions, e.g., 12C(P,γ)13N driven by CE of (CH3I)n clusters, were explored. PMID:16740666

Cluster dynamics transcending chemical dynamics toward nuclear fusion.

PubMed

Heidenreich, Andreas; Jortner, Joshua; Last, Isidore

2006-07-11

Ultrafast cluster dynamics encompasses femtosecond nuclear dynamics, attosecond electron dynamics, and electron-nuclear dynamics in ultraintense laser fields (peak intensities 10(15)-10(20) W.cm(-2)). Extreme cluster multielectron ionization produces highly charged cluster ions, e.g., (C(4+)(D(+))(4))(n) and (D(+)I(22+))(n) at I(M) = 10(18) W.cm(-2), that undergo Coulomb explosion (CE) with the production of high-energy (5 keV to 1 MeV) ions, which can trigger nuclear reactions in an assembly of exploding clusters. The laser intensity and the cluster size dependence of the dynamics and energetics of CE of (D(2))(n), (HT)(n), (CD(4))(n), (DI)(n), (CD(3)I)(n), and (CH(3)I)(n) clusters were explored by electrostatic models and molecular dynamics simulations, quantifying energetic driving effects, and kinematic run-over effects. The optimization of table-top dd nuclear fusion driven by CE of deuterium containing heteroclusters is realized for light-heavy heteroclusters of the largest size, which allows for the prevalence of cluster vertical ionization at the highest intensity of the laser field. We demonstrate a 7-orders-of-magnitude enhancement of the yield of dd nuclear fusion driven by CE of light-heavy heteroclusters as compared with (D(2))(n) clusters of the same size. Prospective applications for the attainment of table-top nucleosynthesis reactions, e.g., (12)C(P,gamma)(13)N driven by CE of (CH(3)I)(n) clusters, were explored.

Trace analysis of energetic materials via direct analyte-probed nanoextraction coupled to direct analysis in real time mass spectrometry.

PubMed

Clemons, Kristina; Dake, Jeffrey; Sisco, Edward; Verbeck, Guido F

2013-09-10

Direct analysis in real time mass spectrometry (DART-MS) has proven to be a useful forensic tool for the trace analysis of energetic materials. While other techniques for detecting trace amounts of explosives involve extraction, derivatization, solvent exchange, or sample clean-up, DART-MS requires none of these. Typical DART-MS analyses directly from a solid sample or from a swab have been quite successful; however, these methods may not always be an optimal sampling technique in a forensic setting. For example, if the sample were only located in an area which included a latent fingerprint of interest, direct DART-MS analysis or the use of a swab would almost certainly destroy the print. To avoid ruining such potentially invaluable evidence, another method has been developed which will leave the fingerprint virtually untouched. Direct analyte-probed nanoextraction coupled to nanospray ionization-mass spectrometry (DAPNe-NSI-MS) has demonstrated excellent sensitivity and repeatability in forensic analyses of trace amounts of illicit drugs from various types of surfaces. This technique employs a nanomanipulator in conjunction with bright-field microscopy to extract single particles from a surface of interest and has provided a limit of detection of 300 attograms for caffeine. Combining DAPNe with DART-MS provides another level of flexibility in forensic analysis, and has proven to be a sufficient detection method for trinitrotoluene (TNT), RDX, and 1-methylaminoanthraquinone (MAAQ). Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Study of Chemical Intermediates by Means of ATR-IR Spectroscopy and Hybrid Hard- and Soft-Modelling Multivariate Curve Resolution-Alternating Least Squares

PubMed Central

Ma, Junxiu; Qi, Juan; Gao, Xinyu; Yan, Chunhua; Zhang, Tianlong; Tang, Hongsheng

2017-01-01

3,5-Diamino-1,2,4-triazole (DAT) became a significant energetic materials intermediate, and the study of its reaction mechanism has fundamental significance in chemistry. The aim of this study is to investigate the ability of online attenuated total reflection infrared (ATR-IR) spectroscopy combined with the novel approach of hybrid hard- and soft-modelling multivariate curve resolution-alternating least squares (HS-MCR) analysis to monitor and detect changes in structural properties of compound during 3,5-diamino-1,2,4-triazole (DAT) synthesis processes. The subspace comparison method (SCM) was used to obtain the principal components number, and then the pure IR spectra of each substance were obtained by independent component analysis (ICA) and HS-MCR. The extent of rotation ambiguity was estimated from the band boundaries of feasible solutions calculated using the MCR-BANDS procedure. There were five principal components including two intermediates in the process in the results. The reaction rate constants of DAT formation reaction were also obtained by HS-MCR. HS-MCR was used to analyze spectroscopy data in chemical synthesis process, which not only increase the information domain but also reduce the ambiguities of the obtained results. This study provides the theoretical basis for the optimization of synthesis process and technology of energetic materials and provides a strong technical support of research and development of energy material with extraordinary damage effects. PMID:28386512

Understanding Rubredoxin Redox Sites by Density Functional Theory Studies of Analogues

PubMed Central

Luo, Yan; Niu, Shuqiang; Ichiye, Toshiko

2012-01-01

Determining the redox energetics of redox site analogues of metalloproteins is essential in unraveling the various contributions to electron transfer properties of these proteins. Since studies of the [4Fe-4S] analogues show that the energies are dependent on the ligand dihedral angles, broken symmetry density functional theory (BS-DFT) with the B3LYP functional and double-ζ basis sets calculations of optimized geometries and electron detachment energies of [1Fe] rubredoxin analogues are compared to crystal structures and gas-phase photoelectron spectroscopy data, respectively, for [Fe(SCH3)4]0/1-/2-, [Fe(S2-o-xyl2)]0/1-/2-, and Na+[Fe(S2-o-xyl)2]1-/2- in different conformations. In particular, the study of Na+[Fe(S2-o-xyl)2]1-/2- is the only direct comparison of calculated and experimental gas phase detachment energies for the 1-/2- couple found in the rubredoxins. These results show that variations in the inner sphere energetics by up to ~0.4 eV can be caused by differences in the ligand dihedral angles in either or both redox states. Moreover, these results indicate that the protein stabilizes the conformation that favors reduction. In addition, the free energies and reorganization energies of oxidation and reduction as well as electrostatic potential charges are calculated, which can be used as estimates in continuum electrostatic calculations of electron transfer properties of [1Fe] proteins. PMID:22881577

Computational Investigation of Technetium(IV) Incorporation into Inverse Spinels: Magnetite (Fe 3 O 4 ) and Trevorite (NiFe 2 O 4 )

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

Smith, Frances N.; Um, Wooyong; Taylor, Christopher D.

2016-05-17

Iron oxides and oxyhydroxides play an important role in minimizing the mobility of redox-sensitive elements in engineered and natural environments. For the radionuclide technetium-99 (Tc), these phases hold promise as primary hosts for increasing Tc loading into glass waste form matrices, or as secondary sinks during the long-term storage of nuclear materials. Recent experiments show that the inverse spinel, magnetite [Fe(II)Fe(III)2O4], can incorporate Tc(IV) into its octahedral sub-lattice, and in that same class of materials, trevorite [Ni(II)Fe(III)2O4] is also being investigated for its ability to host Tc(IV). However, questions remain regarding the most energetically favorable charge-compensation mechanism for Tc(IV) incorporationmore » in each structure, which will affect Tc behavior under changing waste processing or storage conditions. Here, quantum-mechanical methods were used to evaluate incorporation energies and optimized lattice bonding environments for three different, charge-balanced Tc(IV) incorporation mechanisms in magnetite and trevorite. In both cases, the removal of two octahedral Fe(II) or Ni(II) ions upon the addition of Tc(IV) to an octahedral site is the most stable mechanism, relative to the creation of octahedral Fe(III) defects or increasing octahedral Fe(II) content. Following hydration-energy corrections, Tc(IV) incorporation into magnetite is energetically favorable while an energy barrier exists for trevorite.« less

Behaviors of transmutation elements Re and Os and their effects on energetics and clustering of vacancy and self-interstitial atoms in W

NASA Astrophysics Data System (ADS)

Li, Yu-Hao; Zhou, Hong-Bo; Jin, Shuo; Zhang, Ying; Deng, Huiqiu; Lu, Guang-Hong

2017-04-01

We investigate the behaviors of rhenium (Re) and osmium (Os) and their interactions with point defects in tungsten (W) using a first-principles method. We show that Re atoms are energetically favorable to disperse separately in bulk W due to the Re-Re repulsive interaction. Despite the attractive interaction between Os atoms, there is still a large activation energy barrier of 1.10 eV at the critical number of 10 for the formation of Os clusters in bulk W based on the results of the total nucleation free energy change. Interestingly, the presence of vacancy can significantly reduce the total nucleation free energy change of Re/Os clusters, suggesting that vacancy can facilitate the nucleation of Re/Os in W. Re/Os in turn has an effect on the stability of the vacancy clusters (V n ) in W, especially for small vacancy clusters. A single Re/Os atom can raise the total binding energies of V2 and V3 obviously, thus enhancing their formation. Further, we demonstrate that there is a strong attractive interaction between Re/Os and self-interstitial atoms (SIAs). Re/Os could increase the diffusion barrier of SIAs and decrease their rotation barrier, while the interstitial-mediated path may be the optimal diffusion path of Re/Os in W. Consequently, the synergistic effect between Re/Os and point defects plays a key role in Re/Os precipitation and the evolution of defects in irradiated W.

Design of optimal nonlinear network controllers for Alzheimer's disease.

PubMed

Sanchez-Rodriguez, Lazaro M; Iturria-Medina, Yasser; Baines, Erica A; Mallo, Sabela C; Dousty, Mehdy; Sotero, Roberto C

2018-05-01

Brain stimulation can modulate the activity of neural circuits impaired by Alzheimer's disease (AD), having promising clinical benefit. However, all individuals with the same condition currently receive identical brain stimulation, with limited theoretical basis for this generic approach. In this study, we introduce a control theory framework for obtaining exogenous signals that revert pathological electroencephalographic activity in AD at a minimal energetic cost, while reflecting patients' biological variability. We used anatomical networks obtained from diffusion magnetic resonance images acquired by the Alzheimer's Disease Neuroimaging Initiative (ADNI) as mediators for the interaction between Duffing oscillators. The nonlinear nature of the brain dynamics is preserved, given that we extend the so-called state-dependent Riccati equation control to reflect the stimulation objective in the high-dimensional neural system. By considering nonlinearities in our model, we identified regions for which control inputs fail to correct abnormal activity. There are changes to the way stimulated regions are ranked in terms of the energetic cost of controlling the entire network, from a linear to a nonlinear approach. We also found that limbic system and basal ganglia structures constitute the top target locations for stimulation in AD. Patients with highly integrated anatomical networks-namely, networks having low average shortest path length, high global efficiency-are the most suitable candidates for the propagation of stimuli and consequent success on the control task. Other diseases associated with alterations in brain dynamics and the self-control mechanisms of the brain can be addressed through our framework.

The Effect of Drag and Attachment Site of External Tags on Swimming Eels: Experimental Quantification and Evaluation Tool

PubMed Central

Tudorache, Christian; Burgerhout, Erik; Brittijn, Sebastiaan; van den Thillart, Guido

2014-01-01

Telemetry studies on aquatic animals often use external tags to monitor migration patterns and help to inform conservation effort. However, external tags are known to impair swimming energetics dramatically in a variety of species, including the endangered European eel. Due to their high swimming efficiency, anguilliform swimmers are very susceptibility for added drag. Using an integration of swimming physiology, behaviour and kinematics, we investigated the effect of additional drag and site of externally attached tags on swimming mode and costs. The results show a significant effect of a) attachment site and b) drag on multiple energetic parameters, such as Cost Of Transport (COT), critical swimming speed (Ucrit) and optimal swimming speed (Uopt), possibly due to changes in swimming kinematics. Attachment at 0.125 bl from the tip of the snout is a better choice than at the Centre Of Mass (0.35 bl), as it is the case in current telemetry studies. Quantification of added drag effect on COT and Ucrit show a (limited) correlation, suggesting that the Ucrit test can be used for evaluating external tags for telemetry studies until a certain threshold value. Uopt is not affected by added drag, validating previous findings of telemetry studies. The integrative methodology and the evaluation tool presented here can be used for the design of new studies using external telemetry tags, and the (re-) evaluation of relevant studies on anguilliform swimmers. PMID:25409179

Energetic arousal and language: predictions from the computational theory of quantifiers processing.

PubMed

Zajenkowski, Marcin

2013-10-01

The author examines the relationship between energetic arousal (EA) and the processing of sentences containing natural-language quantifiers. Previous studies and theories have shown that energy may differentially affect various cognitive functions. Recent investigations devoted to quantifiers strongly support the theory that various types of quantifiers involve different cognitive functions in the sentence-picture verification task. In the present study, 201 students were presented with a sentence-picture verification task consisting of simple propositions containing a quantifier that referred to the color of a car on display. Color pictures of cars accompanied the propositions. In addition, the level of participants' EA was measured before and after the verification task. It was found that EA and performance on proportional quantifiers (e.g., "More than half of the cars are red") are in an inverted U-shaped relationship. This result may be explained by the fact that proportional sentences engage working memory to a high degree, and previous models of EA-cognition associations have been based on the assumption that tasks that require parallel attentional and memory processes are best performed when energy is moderate. The research described in the present article has several applications, as it shows the optimal human conditions for verbal comprehension. For instance, it may be important in workplace design to control the level of arousal experienced by office staff when work is mostly related to the processing of complex texts. Energy level may be influenced by many factors, such as noise, time of day, or thermal conditions.

Energetics of growth and reproduction in a high-tidal population of the clam Ruditapes decussatus from Urdaibai Estuary (Basque Country, N. Spain)

NASA Astrophysics Data System (ADS)

Urrutia, M. B.; Ibarrola, I.; Iglesias, J. I. P.; Navarro, E.

1999-08-01

Energetics of growth and reproduction were studied in a high-tidal population of the clam Ruditapes decussatus living in the Mundaka Estuary in the Biosphere Reserve of Urdaibai (Basque Country, North Spain). The study included an analysis of growth rings on the shells to establish the growth curve as well as seasonal patterns of growth and body condition, and estimates of the breeding cycle including quantification of the reproductive output and reproductive effort. The simultaneous determination of the seasonal course of metabolism allowed estimates of assimilation, growth efficiency and reproductive costs. Growth rates were consistently lower in this population than in other populations from similar latitudes, and this effect is interpreted in terms of nutritional restrictions caused by the high tidal position of the population. Assimilation rapidly increased from March to July, as a consequence of optimal nutritional conditions and increasing water temperatures. Somatic growth (spring) and gonadal development (early summer) both took place during this period. Negative growth was restricted to the winter and late summer and was associated with poor nutritional conditions (winter) and high rates of metabolic expenditure induced by high temperatures (late summer). Net growth efficiencies (ranging from 27% in 1-y-old to 6% in 7-y-old individuals) ranked among the lowest recorded for populations of marine bivalves. Reduced reproductive-effort values were consistent with the poor growing conditions that appeared to characterise this population of clams.

Local random configuration-tree theory for string repetition and facilitated dynamics of glass

NASA Astrophysics Data System (ADS)

Lam, Chi-Hang

2018-02-01

We derive a microscopic theory of glassy dynamics based on the transport of voids by micro-string motions, each of which involves particles arranged in a line hopping simultaneously displacing one another. Disorder is modeled by a random energy landscape quenched in the configuration space of distinguishable particles, but transient in the physical space as expected for glassy fluids. We study the evolution of local regions with m coupled voids. At a low temperature, energetically accessible local particle configurations can be organized into a random tree with nodes and edges denoting configurations and micro-string propagations respectively. Such trees defined in the configuration space naturally describe systems defined in two- or three-dimensional physical space. A micro-string propagation initiated by a void can facilitate similar motions by other voids via perturbing the random energy landscape, realizing path interactions between voids or equivalently string interactions. We obtain explicit expressions of the particle diffusion coefficient and a particle return probability. Under our approximation, as temperature decreases, random trees of energetically accessible configurations exhibit a sequence of percolation transitions in the configuration space, with local regions containing fewer coupled voids entering the non-percolating immobile phase first. Dynamics is dominated by coupled voids of an optimal group size, which increases as temperature decreases. Comparison with a distinguishable-particle lattice model (DPLM) of glass shows very good quantitative agreements using only two adjustable parameters related to typical energy fluctuations and the interaction range of the micro-strings.

The effect of drag and attachment site of external tags on swimming eels: experimental quantification and evaluation tool.

PubMed

Tudorache, Christian; Burgerhout, Erik; Brittijn, Sebastiaan; van den Thillart, Guido

2014-01-01

Telemetry studies on aquatic animals often use external tags to monitor migration patterns and help to inform conservation effort. However, external tags are known to impair swimming energetics dramatically in a variety of species, including the endangered European eel. Due to their high swimming efficiency, anguilliform swimmers are very susceptibility for added drag. Using an integration of swimming physiology, behaviour and kinematics, we investigated the effect of additional drag and site of externally attached tags on swimming mode and costs. The results show a significant effect of a) attachment site and b) drag on multiple energetic parameters, such as Cost Of Transport (COT), critical swimming speed (Ucrit) and optimal swimming speed (Uopt), possibly due to changes in swimming kinematics. Attachment at 0.125 bl from the tip of the snout is a better choice than at the Centre Of Mass (0.35 bl), as it is the case in current telemetry studies. Quantification of added drag effect on COT and Ucrit show a (limited) correlation, suggesting that the Ucrit test can be used for evaluating external tags for telemetry studies until a certain threshold value. Uopt is not affected by added drag, validating previous findings of telemetry studies. The integrative methodology and the evaluation tool presented here can be used for the design of new studies using external telemetry tags, and the (re-) evaluation of relevant studies on anguilliform swimmers.

Knowledge Integration to Make Decisions About Complex Systems: Sustainability of Energy Production from Agriculture

ScienceCinema

Danuso, Francesco

2017-12-22

A major bottleneck for improving the governance of complex systems, rely on our ability to integrate different forms of knowledge into a decision support system (DSS). Preliminary aspects are the classification of different types of knowledge (a priori or general, a posteriori or specific, with uncertainty, numerical, textual, algorithmic, complete/incomplete, etc.), the definition of ontologies for knowledge management and the availability of proper tools like continuous simulation models, event driven models, statistical approaches, computational methods (neural networks, evolutionary optimization, rule based systems etc.) and procedure for textual documentation. Following these views at University of Udine, a computer language (SEMoLa, Simple, Easy Modelling Language) for knowledge integration has been developed.  SEMoLa can handle models, data, metadata and textual knowledge; it implements and extends the system dynamics ontology (Forrester, 1968; Jørgensen, 1994) in which systems are modelled by the concepts of material, group, state, rate, parameter, internal and external events and driving variables. As an example, a SEMoLa model to improve management and sustainability (economical, energetic, environmental) of the agricultural farms is presented. The model (X-Farm) simulates a farm in which cereal and forage yield, oil seeds, milk, calves and wastes can be sold or reused. X-Farm is composed by integrated modules describing fields (crop and soil), feeds and materials storage, machinery management, manpower  management, animal husbandry, economic and energetic balances, seed oil extraction, manure and wastes management, biogas production from animal wastes and biomasses.

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

Zhang, Tianfu; Ma, Zhuang; Li, Guoping

Electrostatic self-assembly in organic solvent without intensively oxidative or corrosive environments, was adopted to prepare Al/Fe{sub 2}O{sub 3}/MWCNT nanostructured energetic materials as an energy generating material. The negatively charged MWCNT was used as a glue-like agent to direct the self-assembly of the well dispersed positively charged Al (fuel) and Fe{sub 2}O{sub 3} (oxide) nanoparticles. This spontaneous assembly method without any surfactant chemistry or other chemical and biological moieties decreased the aggregation of the same nanoparticles largely, moreover, the poor interfacial contact between the Al (fuel) and Fe{sub 2}O{sub 3} (oxide) nanoparticles was improved significantly, which was the key characteristic ofmore » high performance nanostructured energetic materials. In addition, the assembly process was confirmed as Diffusion-Limited Aggregation. The assembled Al/Fe{sub 2}O{sub 3}/MWCNT nanostructured energetic materials showed excellent performance with heat release of 2400 J/g, peak pressure of 0.42 MPa and pressurization rate of 105.71 MPa/s, superior to that in the control group Al/Fe{sub 2}O{sub 3} nanostructured energetic materials prepared by sonication with heat release of 1326 J/g, peak pressure of 0.19 MPa and pressurization rate of 33.33 MPa/s. Therefore, the approach, which is facile, opens a promising route to the high performance nanostructured energetic materials. - Graphical abstract: The negatively charged MWCNT was used as a glue-like agent to direct the self-assembly of the well dispersed positively charged Al (fuel) and Fe{sub 2}O{sub 3} (oxide) nanoparticles. - Highlights: • A facile spontaneous electrostatic assembly strategy without surfactant was adopted. • The fuels and oxidizers assembled into densely packed nanostructured composites. • The assembled nanostructured energetic materials have excellent performance. • This high performance energetic material can be scaled up for practical application. • This strategy can be applied into other nanostructured energetic material systems.« less

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.

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

Strategy to Minimize Energetics Contamination at Military Testing/Training Ranges

DTIC Science & Technology

2005-09-01

exploding foil exploding foil initiator ) initiator will minimize the energetic material...i.e., exploding foil initiator P 𔃾 𔃾 𔃾 𔃾 4. Use an electronic S&A; i.e., high voltage driven semi-conductor bridge elements P ’ 𔃾 𔃾 𔃾 5. Use...alternatives Opportunity 1. Eliminate energetics 3. Use an electronic S&A; i.e., exploding foil initiator 1 3 3 -3 2 -6 -2 1 -2 -5 4. Use an

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

DTIC Science & Technology

2011-12-31

have developed a vastly improved procedure for synthesis of the n- propyl ester that gives essentially quantitative yield and uses concentrated... Synthesis of n- propyl 4-aminofurazan-3-carboxylate. We next turned our attention to the synthesis of the amide. Again, the literature procedure is... synthesis and chemistry of 3-hydroxymethyl-4-amino[1,2,5]oxadiazole and 5) work on energetic polymers for structural components. 15. SUBJECT TERMS

Spontaneous Energy Concentration in Energetic Molecules, Interfaces and Composites: Response to Ultrasound and THz Radiation

DTIC Science & Technology

2015-12-21

SUPPLEMENTARY NOTES 14. ABSTRACT The effects of weak energies, THz and ultrasound, on energetic materials, was studied experimentally using laser...project involves fundamental research to investigate the detailed effects of THz and ultrasound, so called " weak energies", on energetic materials...EM). The focus is on mechanisms that produce spontaneous energy concentration. The relevant Navy mission is the potential use of weak energies to

SRAM As An Array Of Energetic-Ion Detectors

NASA Technical Reports Server (NTRS)

Buehler, Martin G.; Blaes, Brent R.; Lieneweg, Udo; Nixon, Robert H.

1993-01-01

Static random-access memory (SRAM) designed for use as array of energetic-ion detectors. Exploits well-known tendency of incident energetic ions to cause bit flips in cells of electronic memories. Design of ion-detector SRAM involves modifications of standard SRAM design to increase sensitivity to ions. Device fabricated by use of conventional complementary metal oxide/semiconductor (CMOS) processes. Potential uses include gas densimetry, position sensing, and measurement of cosmic-ray spectrum.

Controlling the Electrostatic Discharge Ignition Sensitivity of Composite Energetic Materials Using Carbon Nanotube Additives

DTIC Science & Technology

2014-08-10

Electrostatic discharge Ignition Aluminum Thermites Energetic materials a b s t r a c t Powder energetic materials are highly sensitive to electrostatic...Fundamentals, in: Heat Conduction, Wiley, Hoboken, NJ, 2012. [12] Davin G. Piercey, Thomas M. Klapotke, Nanoscale aluminum metal oxide ( thermite ) reactions for...propagation velocity in thermites with a nanoscale oxidizer, Propellants Explos. Pyrotechn. 39 (3) (2014) 407 415. [18] Kevin Moore, Michelle L

Metabolic Engineering of Plants to Produce Precursors (Phloroglucinol and 1,2,4-butanetriol) of Energetic Materials

DTIC Science & Technology

2015-01-02

phloroglucinol, which are precursors of energetic materials butanetriol trinitrate (BTTN) and l ,3,5-triamino-2,4,6 trinitrobenzene (TATB), respectively, in...of energetic materials butanetriol trinitrate (BTTN) and l ,3,5-triamino-2,4,6 trinitrobenzene (TATB), respectively, in plants. The strategy was to... phenylalanine , valine and hexose sugars. On the other hand the metabolites that are completely depleted in the chloroplastic lines and partially in

Research Area 3 - Mathematical Sciences: Multiscale Modeling of the Mechanics of Advanced Energetic Materials Relevant to Detonation Prediction

DTIC Science & Technology

2015-08-24

new energetic materials with enhanced energy release rates and reduced sensitivity to unintentional detonation . The following results have been...Mechanics of Advanced Energetic Materials Relevant to Detonation Prediction The views, opinions and/or findings contained in this report are those of the...modeling, molecular simulations, detonation prediction REPORT DOCUMENTATION PAGE 11. SPONSOR/MONITOR’S REPORT NUMBER(S) 10. SPONSOR/MONITOR’S

METHOD AND APPARATUS FOR TRAPPING IONS IN A MAGNETIC FIELD

DOEpatents

Luce, J.S.

1962-04-17

A method and apparatus are described for trapping ions within an evacuated container and within a magnetic field utilizing dissociation and/or ionization of molecular ions to form atomic ions and energetic neutral particles. The atomic ions are magnetically trapped as a result of a change of charge-to- mass ratio. The molecular ions are injected into the container and into the path of an energetic carbon arc discharge which dissociates and/or ionizes a portion of the molecular ions into atomic ions and energetic neutrals. The resulting atomic ions are trapped by the magnetic field to form a circulating beam of atomic ions, and the energetic neutrals pass out of the system and may be utilized in a particle accelerator. (AEC)

Linear study of the precessional fishbone instability

NASA Astrophysics Data System (ADS)

Idouakass, M.; Faganello, M.; Berk, H. L.; Garbet, X.; Benkadda, S.

2016-10-01

The precessional fishbone instability is an m = n = 1 internal kink mode destabilized by a population of trapped energetic particles. The linear phase of this instability is studied here, analytically and numerically, with a simplified model. This model uses the reduced magneto-hydrodynamics equations for the bulk plasma and the Vlasov equation for a population of energetic particles with a radially decreasing density. A threshold condition for the instability is found, as well as a linear growth rate and frequency. It is shown that the mode frequency is given by the precession frequency of the deeply trapped energetic particles at the position of strongest radial gradient. The growth rate is shown to scale with the energetic particle density and particle energy while it is decreased by continuum damping.

Acceleration and Pickup Ring of Energetic Electrons Observed in Relativistic Magnetic Reconnection Simulations

NASA Astrophysics Data System (ADS)

Ping, Y. L.; Zhong, J. Y.; Wang, X. G.; Sheng, Z. M.; Zhao, G.

2017-11-01

Pickup ring of energetic electrons found in relativistic magnetic reconnection (MR) driven by two relativistic intense femtosecond laser pulses is investigated by particle simulation in 3D geometry. Magnetic reconnection processes and configurations are characterized by plasma current density distributions at different axial positions. Two helical structures associated with the circular polarization of laser pulses break down in the reconnection processes to form a current sheet between them, where energetic electrons are found to pile up and the outflow relativistic electron jets are observed. In the field line diffusion region, electrons are accelerated to multi-MeV with a flatter power-law spectrum due to MR. The development of the pickup ring of energetic electrons is strongly dependent upon laser peak intensities.

The source of multi spectral energy of solar energetic electron

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

Herdiwijaya, Dhani

2015-04-16

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

Human holistic and energetic responses following a tornado.

PubMed

Slater, Victoria E

2004-03-01

After an F-4 tornado destroyed a large section of our town, I gave 50 complementary energy treatments to tornado victims. I discovered that the same energetic, physical, emotional, mental, and spiritual disruption occurred in people directly and indirectly exposed to the tornado, and that the damage did not repair spontaneously over time. This article describes the energetic damage people sustained from the tornado and their physical, mental, emotional, and spiritual responses. It also describes the energetic treatment that effectively eliminated the trauma, returning the tornado victim to a stable state. The article concludes with clinical and research implications and relates the treatment of the tornado victims to holistic nursing. The treatment holds promise for victims of posttraumatic stress disorder.

Electronic Structure of Energetic Molecules and Crystals Under Compression

NASA Astrophysics Data System (ADS)

Kay, Jeffrey

Understanding how the electronic structure of energetic materials change under compression is important to elucidating mechanisms of shock-induced reactions and detonation. In this presentation, the electronic structure of prototypical energetic crystals are examined under high degrees of compression using ab initio quantum chemical calculations. The effects of compression on and interactions between the constituent molecules are examined in particular. The insights these results provide into previous experimental observations and theoretical predictions of energetic materials under high pressure are discussed. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Injector nozzle for molten salt destruction of energetic waste materials

DOEpatents

Brummond, William A.; Upadhye, Ravindra S.

1996-01-01

An injector nozzle has been designed for safely injecting energetic waste materials, such as high explosives, propellants, and rocket fuels, into a molten salt reactor in a molten salt destruction process without premature detonation or back burn in the injection system. The energetic waste material is typically diluted to form a fluid fuel mixture that is injected rapidly into the reactor. A carrier gas used in the nozzle serves as a carrier for the fuel mixture, and further dilutes the energetic material and increases its injection velocity into the reactor. The injector nozzle is cooled to keep the fuel mixture below the decomposition temperature to prevent spontaneous detonation of the explosive materials before contact with the high-temperature molten salt bath.

Injector nozzle for molten salt destruction of energetic waste materials

DOEpatents

Brummond, W.A.; Upadhye, R.S.

1996-02-13

An injector nozzle has been designed for safely injecting energetic waste materials, such as high explosives, propellants, and rocket fuels, into a molten salt reactor in a molten salt destruction process without premature detonation or back burn in the injection system. The energetic waste material is typically diluted to form a fluid fuel mixture that is injected rapidly into the reactor. A carrier gas used in the nozzle serves as a carrier for the fuel mixture, and further dilutes the energetic material and increases its injection velocity into the reactor. The injector nozzle is cooled to keep the fuel mixture below the decomposition temperature to prevent spontaneous detonation of the explosive materials before contact with the high-temperature molten salt bath. 2 figs.

Multispacecraft observations of the east-west asymmetry of solar energetic storm particle events

NASA Technical Reports Server (NTRS)

Sarris, E. T.; Krimigis, S. M.

1985-01-01

Energetic proton observations have been obtained by instruments aboard the IMP-7 and -8 spacecraft and Voyager-1 and -2 deep space probes, in order to study the generation of solar flare Energetic Storm Particle Events (ESP) events at widely separated locations on the same shock front which are presumably characterized, on average, by different IMF shock front configurations for solar flare sites. Energetic proton observations indicate that substantial differences in the ESP proton intensity enhancements are detected at these energies for locations on the shock front with wide heliolongitude separations. The present results indicate that acceleration of ESP protons to more than 500 keV takes place at the quasi-perpendicular shock front domain, consistent with the 'shock drift' acceleration mechanism.

PRODUCTION AND ECONOMIC OPTIMIZATION OF DIETARY PROTEIN AND CARBOHYDRATE IN THE CULTURE OF JUVENILE SEA URCHIN Lytechinus variegatus

PubMed Central

Heflin, Laura E.; Makowsky, Robert; Taylor, J. Christopher; Williams, Michael B.; Lawrence, Addison L.; Watts, Stephen A.

2016-01-01

Juvenile Lytechinus variegatus (ca. 3.95± 0.54 g) were fed one of 10 formulated diets with different protein (ranging from 11- 43%) and carbohydrate (12 or 18%; brackets determined from previous studies) levels. Urchins (n= 16 per treatment) were fed a daily sub-satiation ration equivalent to 2.0% of average body weight for 10 weeks. Our objective was (1) to create predictive models of growth, production and efficiency outcomes and (2) to generate economic analysis models in relation to these dietary outcomes for juvenile L. variegatus held in culture. At dietary protein levels below ca. 30%, models for most growth and production outcomes predicted increased rates of growth and production among urchins fed diets containing 18% dietary carbohydrate levels as compared to urchins fed diets containing 12% dietary carbohydrate. For most outcomes, growth and production was predicted to increase with increasing level of dietary protein up to ca. 30%, after which, no further increase in growth and production were predicted. Likewise, dry matter production efficiency was predicted to increase with increasing protein level up to ca. 30%, with urchins fed diets with 18% carbohydrate exhibiting greater efficiency than those fed diets with 12% carbohydrate. The energetic cost of dry matter production was optimal at protein levels less than those required for maximal weight gain and gonad production, suggesting an increased energetic cost (decreased energy efficiency) is required to increase gonad production relative to somatic growth. Economic analysis models predict when cost of feed ingredients are low, the lowest cost per gram of wet weight gain will occur at 18% dietary carbohydrate and ca. 25- 30% dietary protein. In contrast, lowest cost per gram of wet weight gain will occur at 12% dietary carbohydrate and ca. 35- 40% dietary protein when feed ingredient costs are high or average. For both 18 and 12% levels of dietary carbohydrate, cost per gram of wet weight gain is predicted to be maximized at low dietary protein levels, regardless of feed ingredient costs. These models will compare dietary requirements and growth outcomes in relation to economic costs and provide insight for future commercialization of sea urchin aquaculture. PMID:28082753

Theoretical analysis of single molecule spectroscopy lineshapes of conjugated polymers

NASA Astrophysics Data System (ADS)

Devi, Murali

Conjugated Polymers(CPs) exhibit a wide range of highly tunable optical properties. Quantitative and detailed understanding of the nature of excitons responsible for such a rich optical behavior has significant implications for better utilization of CPs for more efficient plastic solar cells and other novel optoelectronic devices. In general, samples of CPs are plagued with substantial inhomogeneous broadening due to various sources of disorder. Single molecule emission spectroscopy (SMES) offers a unique opportunity to investigate the energetics and dynamics of excitons and their interactions with phonon modes. The major subject of the present thesis is to analyze and understand room temperature SMES lineshapes for a particular CP, called poly(2,5-di-(2'-ethylhexyloxy)-1,4-phenylenevinylene) (DEH-PPV). A minimal quantum mechanical model of a two-level system coupled to a Brownian oscillator bath is utilized. The main objective is to identify the set of model parameters best fitting a SMES lineshape for each of about 200 samples of DEH-PPV, from which new insight into the nature of exciton-bath coupling can be gained. This project also entails developing a reliable computational methodology for quantum mechanical modeling of spectral lineshapes in general. Well-known optimization techniques such as gradient descent, genetic algorithms, and heuristic searches have been tested, employing an L2 measure between theoretical and experimental lineshapes for guiding the optimization. However, all of these tend to result in theoretical lineshapes qualitatively different from experimental ones. This is attributed to the ruggedness of the parameter space and inadequateness of the L2 measure. On the other hand, when the dynamic reduction of the original parameter space to a 2-parameter space through feature searching and visualization of the search space paths using directed acyclic graphs(DAGs), the qualitative nature of the fitting improved significantly. For a more satisfactory fitting, it is shown that the inclusion of an additional energetic disorder is essential, representing the effect of quasi-static disorder accumulated during the SMES of each polymer. Various technical details, ambiguous issues, and implication of the present work are discussed.

Muscle activities during walking and running at energetically optimal transition speed under normobaric hypoxia on gradient slopes

PubMed Central

Fukuoka, Yoshiyuki; Horiuchi, Masahiro

2017-01-01

Energy cost of transport per unit distance (CoT; J·kg-1·km-1) displays a U-shaped fashion in walking and a linear fashion in running as a function of gait speed (v; km·h-1). There exists an intersection between U-shaped and linear CoT-v relationships, being termed energetically optimal transition speed (EOTS; km·h-1). Combined effects of gradient and moderate normobaric hypoxia (15.0% O2) were investigated when walking and running at the EOTS in fifteen young males. The CoT values were determined at eight walking speeds (2.4–7.3 km·h-1) and four running speeds (7.3–9.4 km·h-1) on level and gradient slopes (±5%) at normoxia and hypoxia. Since an alteration of tibialis anterior (TA) activity has been known as a trigger for gait transition, electromyogram was recorded from TA and its antagonists (gastrocnemius medialis (GM) and gastrocnemius lateralis (GL)) for about 30 steps during walking and running corresponding to the individual EOTS in each experimental condition. Mean power frequency (MPF; Hz) of each muscle was quantified to evaluate alterations of muscle fiber recruitment pattern. The EOTS was not significantly different between normoxia and hypoxia on any slopes (ranging from 7.412 to 7.679 km·h-1 at normoxia and 7.516 to 7.678 km·h-1 at hypoxia) due to upward shifts (enhanced metabolic rate) of both U-shaped and linear CoT-v relationships at hypoxia. GM, but not GL, activated more when switching from walking to running on level and gentle downhill slopes. Significant decreases in the muscular activity and/or MPF were observed only in the TA when switching the gait pattern. Taken together, the EOTS was not slowed by moderate hypoxia in the population of this study. Muscular activities of lower leg extremities and those muscle fiber recruitment patterns are dependent on the gradient when walking and running at the EOTS. PMID:28301525

Structures and Energetics of (MgCO 3 ) n Clusters ( n ≤ 16)

DOE PAGES

Chen, Mingyang; Jackson, Virgil E.; Felmy, Andrew R.; ...

2015-03-13

There is significant interest in the role of carbonate minerals for the storage of CO 2 and the role of prenucleation dusters in their formation. Global minima for (MgCO 3) n (n ≤ 16) structures were optimized using a tree growth-hybrid genetic algorithm in conjunction with MNDO/MNDO/d semiempirical molecular orbital calculations followed by density functional theory geometry optimizations with the B3LYP functional. The most stable isomers for (MgCO 3) n (n < 5) are approximately 2-dimensional. Mg can be bonded to one or two 0 atoms of a CO 3 2-, and the 1-O bonding scheme is more favored asmore » the cluster becomes larger. The average C-Mg coordination number increases as the cluster size increases, and at n = 16, the average C-Mg coordination number was calculated to be 5.2. The normalized dissociation energy to form monomers increases as n increases. At n = 16, the normalized dissociation energy is calculated to be 116.2 kcal/mol, as compared to the bulk value of 153.9 kcal/mol. The adiabatic reaction energies for the recombination reactions of (MgO) nclusters and CO 2 to form (MgCO 3) n were calculated. The exothermicity of the normalized recombination energy < RE >(CO 2) decreases as n increases and converged to the experimental bulk limit rapidly. The normalized recombination energy < RE >(CO 2) was calculated to be -52.2 kcal/mol for the monomer and -30.7 kcal/mol for n = 16, as compared to the experimental value of -27.9 kcal/mol for the solid phase reaction. Infrared spectra for the lowest energy isomers were calculated, and absorption bands in the previous experimental infrared studies were assigned with our density functional theory predictions. The 13C, 17O, and 25Mg NMR chemical shifts for the clusters were predicted. We found that the results provide insights into the structural and energetic transitions from nanoclusters of (MgCO 3) n to the bulk and the spectroscopic properties of clusters for their experimental identification.« less

PRODUCTION AND ECONOMIC OPTIMIZATION OF DIETARY PROTEIN AND CARBOHYDRATE IN THE CULTURE OF JUVENILE SEA URCHIN Lytechinus variegatus.

PubMed

Heflin, Laura E; Makowsky, Robert; Taylor, J Christopher; Williams, Michael B; Lawrence, Addison L; Watts, Stephen A

2016-10-01

Juvenile Lytechinus variegatus (ca. 3.95± 0.54 g) were fed one of 10 formulated diets with different protein (ranging from 11- 43%) and carbohydrate (12 or 18%; brackets determined from previous studies) levels. Urchins (n= 16 per treatment) were fed a daily sub-satiation ration equivalent to 2.0% of average body weight for 10 weeks. Our objective was (1) to create predictive models of growth, production and efficiency outcomes and (2) to generate economic analysis models in relation to these dietary outcomes for juvenile L. variegatus held in culture. At dietary protein levels below ca. 30%, models for most growth and production outcomes predicted increased rates of growth and production among urchins fed diets containing 18% dietary carbohydrate levels as compared to urchins fed diets containing 12% dietary carbohydrate. For most outcomes, growth and production was predicted to increase with increasing level of dietary protein up to ca. 30%, after which, no further increase in growth and production were predicted. Likewise, dry matter production efficiency was predicted to increase with increasing protein level up to ca. 30%, with urchins fed diets with 18% carbohydrate exhibiting greater efficiency than those fed diets with 12% carbohydrate. The energetic cost of dry matter production was optimal at protein levels less than those required for maximal weight gain and gonad production, suggesting an increased energetic cost (decreased energy efficiency) is required to increase gonad production relative to somatic growth. Economic analysis models predict when cost of feed ingredients are low, the lowest cost per gram of wet weight gain will occur at 18% dietary carbohydrate and ca. 25- 30% dietary protein. In contrast, lowest cost per gram of wet weight gain will occur at 12% dietary carbohydrate and ca. 35- 40% dietary protein when feed ingredient costs are high or average. For both 18 and 12% levels of dietary carbohydrate, cost per gram of wet weight gain is predicted to be maximized at low dietary protein levels, regardless of feed ingredient costs. These models will compare dietary requirements and growth outcomes in relation to economic costs and provide insight for future commercialization of sea urchin aquaculture.

Power of the wingbeat: modelling the effects of flapping wings in vertebrate flight.

PubMed

Heerenbrink, M Klein; Johansson, L C; Hedenström, A

2015-05-08

Animal flight performance has been studied using models developed for man-made aircraft. For an aeroplane with fixed wings, the energetic cost as a function of flight speed can be expressed in terms of weight, wing span, wing area and body area, where more details are included in proportionality coefficients. Flying animals flap their wings to produce thrust. Adopting the fixed wing flight model implicitly incorporates the effects of wing flapping in the coefficients. However, in practice, these effects have been ignored. In this paper, the effects of reciprocating wing motion on the coefficients of the fixed wing aerodynamic power model for forward flight are explicitly formulated in terms of thrust requirement, wingbeat frequency and stroke-plane angle, for optimized wingbeat amplitudes. The expressions are obtained by simulating flights over a large parameter range using an optimal vortex wake method combined with a low-level blade element method. The results imply that previously assumed acceptable values for the induced power factor might be strongly underestimated. The results also show the dependence of profile power on wing kinematics. The expressions introduced in this paper can be used to significantly improve animal flight models.

Power of the wingbeat: modelling the effects of flapping wings in vertebrate flight

PubMed Central

Heerenbrink, M. Klein; Johansson, L. C.; Hedenström, A.

2015-01-01

Animal flight performance has been studied using models developed for man-made aircraft. For an aeroplane with fixed wings, the energetic cost as a function of flight speed can be expressed in terms of weight, wing span, wing area and body area, where more details are included in proportionality coefficients. Flying animals flap their wings to produce thrust. Adopting the fixed wing flight model implicitly incorporates the effects of wing flapping in the coefficients. However, in practice, these effects have been ignored. In this paper, the effects of reciprocating wing motion on the coefficients of the fixed wing aerodynamic power model for forward flight are explicitly formulated in terms of thrust requirement, wingbeat frequency and stroke-plane angle, for optimized wingbeat amplitudes. The expressions are obtained by simulating flights over a large parameter range using an optimal vortex wake method combined with a low-level blade element method. The results imply that previously assumed acceptable values for the induced power factor might be strongly underestimated. The results also show the dependence of profile power on wing kinematics. The expressions introduced in this paper can be used to significantly improve animal flight models. PMID:27547098

When violence pays: a cost-benefit analysis of aggressive behavior in animals and humans.

PubMed

Georgiev, Alexander V; Klimczuk, Amanda C E; Traficonte, Daniel M; Maestripieri, Dario

2013-07-18

An optimization analysis of human behavior from a comparative perspective can improve our understanding of the adaptiveness of human nature. Intra-specific competition for resources provides the main selective pressure for the evolution of violent aggression toward conspecifics, and variation in the fitness benefits and costs of aggression can account for inter-specific and inter-individual differences in aggressiveness. When aggression reflects competition for resources, its benefits vary in relation to the characteristics of the resources (their intrinsic value, abundance, spatial distribution, and controllability) while its costs vary in relation to the characteristics of organisms and how they fight (which, in turn, affects the extent to which aggression entails risk of physical injury or death, energetic depletion, exposure to predation, psychological and physiological stress, or damage to social relationships). Humans are a highly aggressive species in comparison to other animals, probably as a result of an unusually high benefit-to-cost ratio for intra-specific aggression. This conclusion is supported by frequent and widespread occurrence of male-male coalitionary killing and by male-female sexual coercion. Sex differences in violent aggression in humans and other species probably evolved by sexual selection and reflect different optimal competitive strategies for males and females.

Bioinspired turbine blades offer new perspectives for wind energy

NASA Astrophysics Data System (ADS)

Cognet, V.; Courrech du Pont, S.; Dobrev, I.; Massouh, F.; Thiria, B.

2017-02-01

Wind energy is becoming a significant alternative solution for future energy production. Modern turbines now benefit from engineering expertise, and a large variety of different models exists, depending on the context and needs. However, classical wind turbines are designed to operate within a narrow zone centred around their optimal working point. This limitation prevents the use of sites with variable wind to harvest energy, involving significant energetic and economic losses. Here, we present a new type of bioinspired wind turbine using elastic blades, which passively deform through the air loading and centrifugal effects. This work is inspired from recent studies on insect flight and plant reconfiguration, which show the ability of elastic wings or leaves to adapt to the wind conditions and thereby to optimize performance. We show that in the context of energy production, the reconfiguration of the elastic blades significantly extends the range of operating regimes using only passive, non-consuming mechanisms. The versatility of the new turbine model leads to a large increase of the converted energy rate, up to 35%. The fluid/elasticity mechanisms involved for the reconfiguration capability of the new blades are analysed in detail, using experimental observations and modelling.