Evapotranspiration from areas of native vegetation in west-central Florida

USGS Publications Warehouse

Bidlake, W.R.; Woodham, W.M.; Lopez, M.A.

1993-01-01

A study was made to examine the suitability of three different micrometeorological methods for estimating evapotranspiration from selected areas of native vegetation in west-central Florida and to estimate annual evapotranspiration from those areas. Evapotranspiration was estimated using the energy- balance Bowen ratio and eddy correlation methods. Potential evapotranspiration was computed using the Penman equation. The energy-balance Bowen ratio method was used to estimate diurnal evapotrans- piration at unforested sites and yielded reasonable results; however, measurements indicated that the magnitudes of air temperature and vapor-pressure gradients above the forested sites were too small to obtain reliable evapotranspiration measurements with the energy balance Bowen ratio system. Analysis of the surface energy-balance indicated that sensible and latent heat fluxes computed using standard eddy correlation computation methods did not adequately account for available energy. Eddy correlation data were combined with the equation for the surface energy balance to yield two additional estimates of evapotranspiration. Daily potential evapotranspiration and evapotranspira- tion estimated using the energy-balance Bowen ratio method were not correlated at a unforested, dry prairie site, but they were correlated at a marsh site. Estimates of annual evapotranspiration for sites within the four vegetation types, which were based on energy-balance Bowen ratio and eddy correlation measurements, were 1,010 millimeters for dry prairie sites, 990 millimeters for marsh sites, 1,060 millimeters for pine flatwood sites, and 970 millimeters for a cypress swamp site.

Process optimisation of microwave-assisted extraction of peony ( Paeonia suffruticosa Andr .) seed oil using hexane-ethanol mixture and its characterisation

Treesearch

Xiaoli Sun; Wengang Li; Jian Li; Yuangang Zu; Chung-Yun Hse; Jiulong Xie; Xiuhua Zhao

2016-01-01

Ethanol and hexane mixture agent microwave-assisted extraction (MAE) method was conducted to extract peony (Paeonia suffruticosa Andr.) seed oil (PSO). The aim of the study was to optimise the extraction for both yield and energy consumption in mixture agent MAE. The highest oil yield (34.49%) and lowest unit energy consumption (14 125.4 J g -1)...

Review of the methods to form hydrogen peroxide in electrical discharge plasma with liquid water

NASA Astrophysics Data System (ADS)

Locke, Bruce R.; Shih, Kai-Yuan

2011-06-01

This paper presents a review of the literature dealing with the formation of hydrogen peroxide from plasma processes. Energy yields for hydrogen peroxide generation by plasma from water span approximately three orders of magnitude from 4 × 10-2 to 80 g kWh-1. A wide range of plasma processes from rf to pulsed, ac, and dc discharges directly in the liquid phase have similar energy yields and may thus be limited by radical quenching processes at the plasma-liquid interface. Reactor modification using discharges in bubbles and discharges over the liquid phase can provide modest improvements in energy yield over direct discharge in the liquid, but the interpretation is complicated by additional chemical reactions of gas phase components such as ozone and nitrogen oxides. The highest efficiency plasma process utilizes liquid water droplets that may enhance efficiency by sequestering hydrogen peroxide in the liquid and by suppressing decomposition reactions by radicals from the gas and at the interface. Kinetic simulations of water vapor reported in the literature suggest that plasma generation of hydrogen peroxide should approach 45% of the thermodynamics limit, and this fact coupled with experimental studies demonstrating improvements with the presence of the condensed liquid phase suggest that further improvements in energy yield may be possible. Plasma generation of hydrogen peroxide directly from water compares favorably with a number of other methods including electron beam, ultrasound, electrochemical and photochemical methods, and other chemical processes.

Temperature-dependent regioselectivity of nucleophilic aromatic photosubstitution. Evidence that activation energy controls reactivity.

PubMed

Wubbels, Gene G; Tamura, Ryo; Gannon, Emmett J

2013-05-17

Irradiation (λ > 330 nm) of 2-chloro-4-nitroanisole (1) at 25 °C in aqueous NaOH forms three substitution photoproducts: 2-methoxy-5-nitrophenol (2), 2-chloro-4-nitrophenol (3), and 3-chloro-4-methoxyphenol (4), in chemical yields of 69.2%, 14.3%, and 16.5%. The activation energies for the elementary steps from the triplet state at 25 °C were determined to be 1.8, 2.4, and 2.7 kcal/mol, respectively. The chemical yields of each of the three products were determined for exhaustive irradiations at 0, 35, and 70 °C. The variation with temperature of the experimental yields is reproduced almost exactly by the yields calculated with the Arrhenius equation. This indicates that activation energy is the fundamental property related to regioselectivity in nucleophilic aromatic photosubstitution of the S(N)2 Ar* type. The many methods proposed for predicting regioselectivity in reactions of this type have had limited success and have not been related to activation energy.

Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes

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

Gastegger, Michael; Kauffmann, Clemens; Marquetand, Philipp, E-mail: philipp.marquetand@univie.ac.at

Many approaches, which have been developed to express the potential energy of large systems, exploit the locality of the atomic interactions. A prominent example is the fragmentation methods in which the quantum chemical calculations are carried out for overlapping small fragments of a given molecule that are then combined in a second step to yield the system’s total energy. Here we compare the accuracy of the systematic molecular fragmentation approach with the performance of high-dimensional neural network (HDNN) potentials introduced by Behler and Parrinello. HDNN potentials are similar in spirit to the fragmentation approach in that the total energy ismore » constructed as a sum of environment-dependent atomic energies, which are derived indirectly from electronic structure calculations. As a benchmark set, we use all-trans alkanes containing up to eleven carbon atoms at the coupled cluster level of theory. These molecules have been chosen because they allow to extrapolate reliable reference energies for very long chains, enabling an assessment of the energies obtained by both methods for alkanes including up to 10 000 carbon atoms. We find that both methods predict high-quality energies with the HDNN potentials yielding smaller errors with respect to the coupled cluster reference.« less

Transparent ceramic garnet scintillator optimization via composition and co-doping for high-energy resolution gamma spectrometers (Conference Presentation)

NASA Astrophysics Data System (ADS)

Cherepy, Nerine J.; Payne, Stephen A.; Seeley, Zachary M.; Beck, Patrick R.; Swanberg, Erik L.; Hunter, Steven L.

2016-09-01

Breakthrough energy resolution, R(662keV) <4%, has been achieved with an oxide scintillator, Cerium-doped Gadolinium Yttrium Gallium Aluminum Garnet, or GYGAG(Ce), by optimizing fabrication conditions. Here we describe the dependence of scintillation light yield and energy resolution on several variables: (1) Stoichiometry, in particular Gd/Y and Ga/Al ratios which modify the bandgap energy, (2) Processing methods, including vacuum vs. oxygen sintering, and (3) Trace co-dopants that influence the formation of Ce4+ and modify the intra-bandgap trap distribution. To learn about how chemical composition influences the scintillation properties of transparent ceramic garnet scintillators, we have measured: scintillation decay component amplitudes; intensity and duration of afterglow; thermoluminescence glow curve peak positions and amplitudes; integrated light yield; light yield non-proportionality, as measured in the Scintillator Light Yield Non-Proportionality Characterization Instrument (SLYNCI); and energy resolution for gamma spectroscopy. Optimized GYGAG(Ce) provides R(662 keV) =3.0%, for 0.05 cm3 size ceramics with Silicon photodiode readout, and R(662 keV) =4.6%, at 2 in3 size with PMT readout.

Method for resurrecting negative electron affinity photocathodes after exposure to an oxidizing gas

DOEpatents

Mulhollan, Gregory A; Bierman, John C

2012-10-30

A method by which negative electron affinity photocathodes (201), single crystal, amorphous, or otherwise ordered, can be made to recover their quantum yield following exposure to an oxidizing gas has been discovered. Conventional recovery methods employ the use of cesium as a positive acting agent (104). In the improved recovery method, an electron beam (205), sufficiently energetic to generate a secondary electron cloud (207), is applied to the photocathode in need of recovery. The energetic beam, through the high secondary electron yield of the negative electron affinity surface (203), creates sufficient numbers of low energy electrons which act on the reduced-yield surface so as to negate the effects of absorbed oxidizing atoms thereby recovering the quantum yield to a pre-decay value.

Pine Needles as Potential Energy Feedstock: Availability in the Central Himalayan State of Uttarakhand, India

NASA Astrophysics Data System (ADS)

Kala, L. D.; Subbarao, P. M. V.

2017-11-01

The amount of pine needles (pinus roxburgii) potentially available for use as energy feedstock in the Central Himalayan state of Uttarakhand in India has been estimated. It involves estimating the gross annual amount of pine needle yield followed by a comprehensive identification and quantification of the factors that affect the net annual pine needle yield available as energy feedstock. These factors include considerations such as accessibility, alternative uses, forest fires, other losses, etc., that are influenced by aspects ranging from physical constraints to traditional societal traits. Tree canopy cover method has been used for estimating the gross annual pine needle yield. The information on canopy density is obtained from remote sensing data, that forms the basis for forest classification. The annual gross pine needle yield has been estimated at 1.9 million tonnes while the annual net pine needle yield at 1.33 million tonnes. The annual primary energy potential of pine needles available as energy feedstock has also been estimated. For annual net energy potential estimation, thermal and electrical routes are considered. Electrical energy generation from pine needles using thermochemical conversion has been examined and the corresponding potential for electricity generation been estimated. An installed capacity of 789 MW can be supported with pine needles feedstock for supplying electricity in rural areas for five hours a day. For round the clock generation, an installed capacity of 165 MW can be supported by the pine needle energy feedstock.

Nuclear Forensics and Radiochemistry: Fission

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

Rundberg, Robert S.

Radiochemistry has been used to study fission since it’ discovery. Radiochemical methods are used to determine cumulative mass yields. These measurements have led to the two-mode fission hypothesis to model the neutron energy dependence of fission product yields. Fission product yields can be used for the nuclear forensics of nuclear explosions. The mass yield curve depends on both the fuel and the neutron spectrum of a device. Recent studies have shown that the nuclear structure of the compound nucleus can affect the mass yield distribution.

Low Energy Sputtering Experiments for Ion Engine Lifetime Assessment

NASA Technical Reports Server (NTRS)

Duchemin Olivier B.; Polk, James E.

1999-01-01

The sputtering yield of molybdenum under xenon ion bombardment was measured using a Quartz Crystal Microbalance. The measurements were made for ion kinetic energies in the range 100-1keV on molybdenum films deposited by magnetron sputtering in conditions optimized to reproduce or approach bulk-like properties. SEM micrographs for different anode bias voltages during the deposition are compared, and four different methods were implemented to estimate the density of the molybdenum films. A careful discussion of the Quartz Crystal Microbalance is proposed and it is shown that this method can be used to measure mass changes that are distributed unevenly on the crystal electrode surface, if an analytical expression is known for the differential mass-sensitivity of the crystal and the erosion profile. Finally, results are presented that are in good agreement with previously published data, and it is concluded that this method holds the promise of enabling sputtering yield measurements at energies closer to the threshold energy in the very short term.

Effect of surfactant assisted sonic pretreatment on liquefaction of fruits and vegetable residue: Characterization, acidogenesis, biomethane yield and energy ratio.

PubMed

Shanthi, M; Rajesh Banu, J; Sivashanmugam, P

2018-05-15

The present study explored the disintegration potential of fruits and vegetable residue through sodium dodecyl sulphate (SDS) assisted sonic pretreatment (SSP). In SSP method, initially the biomass barrier (lignin) was removed using SDS at different dosage, subsequently it was sonically disintegrated. The effect of SSP were assessed based on dissolved organic release (DOR) of fruits and vegetable waste and specific energy input. SSP method achieved higher DOR rate and suspended solids reduction (26% and 16%) at optimum SDS dosage of 0.035 g/g SS with least specific energy input of 5400 kJ/kg TS compared to ultrasonic pretreatment (UP) (16% and 10%). The impact of fermentation and biomethane potential assay revealed highest production of volatile fatty acid and methane yield in SSP (1950 mg/L, 0.6 g/g COD) than UP. The energy ratio obtained was 0.9 for SSP, indicating proposed method is energetically efficient. Copyright © 2018 Elsevier Ltd. All rights reserved.

Improvement of the energy conversion efficiency of Chlorella pyrenoidosa biomass by a three-stage process comprising dark fermentation, photofermentation, and methanogenesis.

PubMed

Xia, Ao; Cheng, Jun; Ding, Lingkan; Lin, Richen; Huang, Rui; Zhou, Junhu; Cen, Kefa

2013-10-01

The effects of pre-treatment methods on saccharification and hydrogen fermentation of Chlorella pyrenoidosa biomass were investigated. When raw biomass and biomass pre-treated by steam heating, by microwave heating, and by ultrasonication were used as feedstock, the hydrogen yields were only 8.8-12.7 ml/g total volatile solids (TVS) during dark fermentation. When biomass was pre-treated by steam heating with diluted acid and by microwave heating with diluted acid, the dark hydrogen yields significantly increased to 75.6 ml/g TVS and 83.3 ml/g TVS, respectively. Steam heating with diluted acid is the preferred pre-treatment method of C. pyrenoidosa biomass to improve hydrogen yield during dark fermentation and photofermentation, which is followed by methanogenesis to increase energy conversion efficiency (ECE). A total hydrogen yield of 198.3 ml/g TVS and a methane yield of 186.2 ml/g TVS corresponding to an overall ECE of 34.0% were obtained through the three-stage process (dark fermentation, photofermentation, and methanogenesis). Copyright © 2013 Elsevier Ltd. All rights reserved.

Utilization of biomass in the U.S. for the production of ethanol fuel as a gasoline replacement. I - Terrestrial resource potential. II - Energy requirements, with emphasis on lignocellulosic conversion

NASA Astrophysics Data System (ADS)

Ferchak, J. D.; Pye, E. K.

The paper assesses the biomass resource represented by starch derived from feed corn, surplus and distressed grain, and high-yield sugar crops planted on set-aside land in the U.S. It is determined that the quantity of ethanol produced may be sufficient to replace between 5 to 27% of present gasoline requirements. Utilization of novel cellulose conversion technology may in addition provide fermentable sugars from municipal, agricultural and forest wastes, and ultimately from highly productive silvicultural operations. The potential additional yield of ethanol from lignocellulosic biomass appears to be well in excess of liquid fuel requirements of an enhanced-efficiency transport sector at present mileage demands. No conflict with food production would be entailed. A net-energy assessment is made for lignocellulosic biomass feedstocks' conversion to ethanol and an almost 10:1 energy yield/energy cost ratio determined. It is also found that novel cellulose pretreatment and enzymatic conversion methods still under development may significantly improve even that figure, and that both chemical-feedstocks and energy-yielding byproducts such as carbon dioxide, biogas and lignin make ethanol production potentially energy self-sufficient. A final high-efficiency production approach incorporates site-optimized, nonpolluting energy sources such as solar and geothermal.

Excitation cross sections for the ns 2S yields np 2P resonance transitions in Mg(+) (n = 3) and Zn(+) (n = 4) using electron-energy-loss and merged-beams methods

NASA Technical Reports Server (NTRS)

Smith, Steven J.; Chutjian, A.; Mitroy, J.; Tayal, S. S.; Henry, Ronald J. W.; Man, K.-F.; Mawhorter, R. J.; Williams, I. D.

1993-01-01

Electron-excitation cross sections are reported for the 3s 2S yields 3p 2P(h, k) resonance transition in Mg(+) at energies from threshold (4.43 eV) to approximately 9 times threshold (40.0 eV). The electron-energy-loss merged-beams technique used in these measurements is described in detail. In addition, the method of separating contributions of the elastically scattered (Coulomb) and the inelastically scattered electrons in the present Mg(+) case and previously reported Zn(+) results is described. Comparisons in the experimental energy range are made for Mg(+) with the two five-state close-coupling theoretical calculations carried out herein, and with other published close-coupling, distorted-wave, and semiempirical calculations. The present Mg(+) cross sections and Zn(+) cross sections from earlier measurements are tabulated.

The influence of internal variability on Earth's energy balance framework and implications for estimating climate sensitivity

NASA Astrophysics Data System (ADS)

Dessler, Andrew E.; Mauritsen, Thorsten; Stevens, Bjorn

2018-04-01

Our climate is constrained by the balance between solar energy absorbed by the Earth and terrestrial energy radiated to space. This energy balance has been widely used to infer equilibrium climate sensitivity (ECS) from observations of 20th-century warming. Such estimates yield lower values than other methods, and these have been influential in pushing down the consensus ECS range in recent assessments. Here we test the method using a 100-member ensemble of the Max Planck Institute Earth System Model (MPI-ESM1.1) simulations of the period 1850-2005 with known forcing. We calculate ECS in each ensemble member using energy balance, yielding values ranging from 2.1 to 3.9 K. The spread in the ensemble is related to the central assumption in the energy budget framework: that global average surface temperature anomalies are indicative of anomalies in outgoing energy (either of terrestrial origin or reflected solar energy). We find that this assumption is not well supported over the historical temperature record in the model ensemble or more recent satellite observations. We find that framing energy balance in terms of 500 hPa tropical temperature better describes the planet's energy balance.

Fission fragment yields and total kinetic energy release in neutron-induced fission of235,238U,and239Pu

NASA Astrophysics Data System (ADS)

Tovesson, F.; Duke, D.; Geppert-Kleinrath, V.; Manning, B.; Mayorov, D.; Mosby, S.; Schmitt, K.

2018-03-01

Different aspects of the nuclear fission process have been studied at Los Alamos Neutron Science Center (LANSCE) using various instruments and experimental techniques. Properties of the fragments emitted in fission have been investigated using Frisch-grid ionization chambers, a Time Projection Chamber (TPC), and the SPIDER instrument which employs the 2v-2E method. These instruments and experimental techniques have been used to determine fission product mass yields, the energy dependent total kinetic energy (TKE) release, and anisotropy in neutron-induced fission of U-235, U-238 and Pu-239.

Improving Alpha Spectrometry Energy Resolution by Ion Implantation with ICP-MS

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

Dion, Michael P.; Liezers, Martin; Farmer, Orville T.

2015-01-01

We report results of a novel technique using an Inductively Coupled Plasma Mass Spectrometer (ICP-MS) as a method of source preparation for alpha spectrometry. This method produced thin, contaminant free 241Am samples which yielded extraordinary energy resolution which appear to be at the lower limit of the detection technology used in this research.

Crystal growth and characterization of europium doped KCaI3, a high light yield scintillator

NASA Astrophysics Data System (ADS)

Lindsey, Adam C.; Zhuravleva, Mariya; Stand, Luis; Wu, Yuntao; Melcher, Charles L.

2015-10-01

The presented study reports on the spectroscopic characteristics of a new high performance scintillation material KCaI3:Eu. The growth of ∅ 17 mm boules using the Bridgman-Stockbarger method in fused silica ampoules is demonstrated to produce yellow tinted, yet transparent single crystals suitable for use in spectroscopic applications due to very promising performance. Scintillation light yield of 72,000 ± 3000 ph/MeV and energy resolution of 3% (FWHM) at 662 keV and 6.1% at 122 keV was obtained from small single crystals of approximately 15 mm3. For a much larger 3.8 cm3 detector, 4.4% and 7.3% for the same energy. Proportionality of the scintillation response to the energy of ionizing radiation is within 96% of the ideal response over an energy range of 14-662 keV. The high light yield and energy resolution of KCaI3:Eu make it suitable for potential use in domestic security applications requiring radionuclide identification.

The gravitational wave stress–energy (pseudo)-tensor in modified gravity

NASA Astrophysics Data System (ADS)

Saffer, Alexander; Yunes, Nicolás; Yagi, Kent

2018-03-01

The recent detections of gravitational waves by the advanced LIGO and Virgo detectors open up new tests of modified gravity theories in the strong-field and dynamical, extreme gravity regime. Such tests rely sensitively on the phase evolution of the gravitational waves, which is controlled by the energy–momentum carried by such waves out of the system. We here study four different methods for finding the gravitational wave stress–energy pseudo-tensor in gravity theories with any combination of scalar, vector, or tensor degrees of freedom. These methods rely on the second variation of the action under short-wavelength averaging, the second perturbation of the field equations in the short-wavelength approximation, the construction of an energy complex leading to a Landau–Lifshitz tensor, and the use of Noether’s theorem in field theories about a flat background. We apply these methods in general relativity, Jordan–Fierz–Brans–Dicky theoy, and Einstein-Æther theory to find the gravitational wave stress–energy pseudo-tensor and calculate the rate at which energy and linear momentum is carried away from the system. The stress–energy tensor and the rate of linear momentum loss in Einstein-Æther theory are presented here for the first time. We find that all methods yield the same rate of energy loss, although the stress–energy pseudo-tensor can be functionally different. We also find that the Noether method yields a stress–energy tensor that is not symmetric or gauge-invariant, and symmetrization via the Belinfante procedure does not fix these problems because this procedure relies on Lorentz invariance, which is spontaneously broken in Einstein-Æther theory. The methods and results found here will be useful for the calculation of predictions in modified gravity theories that can then be contrasted with observations.

Atomistic simulation of solid-liquid coexistence for molecular systems: application to triazole and benzene.

PubMed

Eike, David M; Maginn, Edward J

2006-04-28

A method recently developed to rigorously determine solid-liquid equilibrium using a free-energy-based analysis has been extended to analyze multiatom molecular systems. This method is based on using a pseudosupercritical transformation path to reversibly transform between solid and liquid phases. Integration along this path yields the free energy difference at a single state point, which can then be used to determine the free energy difference as a function of temperature and therefore locate the coexistence temperature at a fixed pressure. The primary extension reported here is the introduction of an external potential field capable of inducing center of mass order along with secondary orientational order for molecules. The method is used to calculate the melting point of 1-H-1,2,4-triazole and benzene. Despite the fact that the triazole model gives accurate bulk densities for the liquid and crystal phases, it is found to do a poor job of reproducing the experimental crystal structure and heat of fusion. Consequently, it yields a melting point that is 100 K lower than the experimental value. On the other hand, the benzene model has been parametrized extensively to match a wide range of properties and yields a melting point that is only 20 K lower than the experimental value. Previous work in which a simple "direct heating" method was used actually found that the melting point of the benzene model was 50 K higher than the experimental value. This demonstrates the importance of using proper free energy methods to compute phase behavior. It also shows that the melting point is a very sensitive measure of force field quality that should be considered in parametrization efforts. The method described here provides a relatively simple approach for computing melting points of molecular systems.

Mass and Energy Balances of Dry Thermophilic Anaerobic Digestion Treating Swine Manure Mixed with Rice Straw.

PubMed

Zhou, Sheng; Zhang, Jining; Zou, Guoyan; Riya, Shohei; Hosomi, Masaaki

2015-01-01

To evaluate the feasibility of swine manure treatment by a proposed Dry Thermophilic Anaerobic Digestion (DT-AD) system, we evaluated the methane yield of swine manure treated using a DT-AD method with rice straw under different C/N ratios and solid retention time (SRT) and calculated the mass and energy balances when the DT-AD system is used for swine manure treatment from a model farm with 1000 pigs and the digested residue is used for forage rice production. A traditional swine manure treatment Oxidation Ditch system was used as the study control. The results suggest that methane yield using the proposed DT-AD system increased with a higher C/N ratio and shorter SRT. Correspondently, for the DT-AD system running with SRT of 80 days, the net energy yields for all treatments were negative, due to low biogas production and high heat loss of digestion tank. However, the biogas yield increased when the SRT was shortened to 40 days, and the generated energy was greater than consumed energy when C/N ratio was 20 : 1 and 30 : 1. The results suggest that with the correct optimization of C/N ratio and SRT, the proposed DT-AD system, followed by using digestate for forage rice production, can attain energy self-sufficiency.

Mass and Energy Balances of Dry Thermophilic Anaerobic Digestion Treating Swine Manure Mixed with Rice Straw

PubMed Central

Zhou, Sheng; Zhang, Jining; Zou, Guoyan; Riya, Shohei; Hosomi, Masaaki

2015-01-01

To evaluate the feasibility of swine manure treatment by a proposed Dry Thermophilic Anaerobic Digestion (DT-AD) system, we evaluated the methane yield of swine manure treated using a DT-AD method with rice straw under different C/N ratios and solid retention time (SRT) and calculated the mass and energy balances when the DT-AD system is used for swine manure treatment from a model farm with 1000 pigs and the digested residue is used for forage rice production. A traditional swine manure treatment Oxidation Ditch system was used as the study control. The results suggest that methane yield using the proposed DT-AD system increased with a higher C/N ratio and shorter SRT. Correspondently, for the DT-AD system running with SRT of 80 days, the net energy yields for all treatments were negative, due to low biogas production and high heat loss of digestion tank. However, the biogas yield increased when the SRT was shortened to 40 days, and the generated energy was greater than consumed energy when C/N ratio was 20 : 1 and 30 : 1. The results suggest that with the correct optimization of C/N ratio and SRT, the proposed DT-AD system, followed by using digestate for forage rice production, can attain energy self-sufficiency. PMID:26609436

A Survey of Xenon Ion Sputter Yield Data and Fits Relevant to Electric Propulsion Spacecraft Integration

NASA Technical Reports Server (NTRS)

Yim, John T.

2017-01-01

A survey of low energy xenon ion impact sputter yields was conducted to provide a more coherent baseline set of sputter yield data and accompanying fits for electric propulsion integration. Data uncertainties are discussed and different available curve fit formulas are assessed for their general suitability. A Bayesian parameter fitting approach is used with a Markov chain Monte Carlo method to provide estimates for the fitting parameters while characterizing the uncertainties for the resulting yield curves.

Radiochemistry and the Study of Fission

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

Rundberg, Robert S.

These are slides from a lecture given at UC Berkeley. Radiochemistry has been used to study fission since its discovery. Radiochemical methods are used to determine cumulative mass yields. These measurements have led to the two-mode fission hypothesis to model the neutron energy dependence of fission product yields. Fission product yields can be used for the nuclear forensics of nuclear explosions. The mass yield curve depends on both the fuel and the neutron spectrum of a device. Recent studies have shown that the nuclear structure of the compound nucleus can affect the mass yield distribution. The following topics are covered:more » In the beginning: the discovery of fission; forensics using fission products: what can be learned from fission products, definitions of R-values and Q-values, fission bases, K-factors and fission chambers, limitations; the neutron energy dependence of the mass yield distribution (the two mode fission hypothesis); the influence of nuclear structure on the mass yield distribution. In summary: Radiochemistry has been used to study fission since its discovery. Radiochemical measurement of fission product yields have provided the highest precision data for developing fission models and for nuclear forensics. The two-mode fission hypothesis provides a description of the neutron energy dependence of the mass yield curve. However, data is still rather sparse and more work is needed near second and third chance fission. Radiochemical measurements have provided evidence for the importance of nuclear states in the compound nucleus in predicting the mass yield curve in the resonance region.« less

Bulk nuclear properties from dynamical description of heavy-ion collisions

NASA Astrophysics Data System (ADS)

Hong, Jun

Mapping out the equation of state (EOS) of nuclear matter is a long standing problem in nuclear physics. Both experimentalists and theoretical physicists spare no effort in improving understanding of the EOS. In this thesis, we examine observables sensitive to the EOS within the pBUU transport model based on the Boltzmann equation. By comparing theoretical predictions with experimental data, we arrive at new constraints for the EOS. Further we propose novel promising observables for analysis of future experimental data. One set of observables that we examine within the pBUU model are pion yields. First, we find that net pion yields in central heavy-ion collisions (HIC) are strongly sensitive to the momentum dependence of the isoscalar nuclear mean field. We reexamine the momentum dependence that is assumed in the Boltzmann equation model for the collisions and optimize that dependence to describe the FOPI measurements of pion yields from the Au+Au collisions at different beam energies. Alas such optimized dependence yields a somewhat weaker baryonic elliptic flow than seen in measurements. Subsequently, we use the same pBUU model to generate predictions for baryonic elliptic flow observable in HIC, while varying the incompressibility of nuclear matter. In parallel, we test the sensitivity of pion multiplicity to the density dependence of EOS, and in particular to incompressibility, and optimize that dependence to describe both the elliptic flow and pion yields. Upon arriving at acceptable regions of density dependence of pressure and energy, we compare our constraints on EOS with those recently arrived at by the joint experiment and theory effort FOPI-IQMD. We should mention that, for the more advanced observables from HIC, there remain discrepancies of up to 30%, depending on energy, between the theory and experiment, indicating the limitations of the transport theory. Next, we explore the impact of the density dependence of the symmetry energy on observables, motivated by experiments aiming at constraining the symmetry energy. In contradiction to IBUU and ImIQMD models in the literature, that claim sensitivity of net charged pion yields to the density dependence of the symmetry energy, albeit in direction opposite from each other, we find practically no such sensitivity in pBUU. However, we find a rather dramatic sensitivity of differential high-energy charged-pion yield ratio to that density dependence, which can be qualitatively understood, and we propose that differential ratio be used in future experiments to constrain the symmetry energy. Finally, we present Gaussian phase-space representation method for studying strongly correlated systems. This approach allows to follow time evolution of quantum many-body systems with large Hilbert spaces through stochastic sampling, provided the interactions are two-body in nature. We demonstrate the advantage of the Gaussian phase-space representation method in coping with the notorious numerical sign problem for fermion systems. Lastly, we discuss the difficulty in trying to stabilize the system during its time evolution, within the Gaussian phase-space method.

Multigrid methods in structural mechanics

NASA Technical Reports Server (NTRS)

Raju, I. S.; Bigelow, C. A.; Taasan, S.; Hussaini, M. Y.

1986-01-01

Although the application of multigrid methods to the equations of elasticity has been suggested, few such applications have been reported in the literature. In the present work, multigrid techniques are applied to the finite element analysis of a simply supported Bernoulli-Euler beam, and various aspects of the multigrid algorithm are studied and explained in detail. In this study, six grid levels were used to model half the beam. With linear prolongation and sequential ordering, the multigrid algorithm yielded results which were of machine accuracy with work equivalent to 200 standard Gauss-Seidel iterations on the fine grid. Also with linear prolongation and sequential ordering, the V(1,n) cycle with n greater than 2 yielded better convergence rates than the V(n,1) cycle. The restriction and prolongation operators were derived based on energy principles. Conserving energy during the inter-grid transfers required that the prolongation operator be the transpose of the restriction operator, and led to improved convergence rates. With energy-conserving prolongation and sequential ordering, the multigrid algorithm yielded results of machine accuracy with a work equivalent to 45 Gauss-Seidel iterations on the fine grid. The red-black ordering of relaxations yielded solutions of machine accuracy in a single V(1,1) cycle, which required work equivalent to about 4 iterations on the finest grid level.

Theoretical analysis of HVAC duct hanger systems

NASA Technical Reports Server (NTRS)

Miller, R. D.

1987-01-01

Several methods are presented which, together, may be used in the analysis of duct hanger systems over a wide range of frequencies. The finite element method (FEM) and component mode synthesis (CMS) method are used for low- to mid-frequency range computations and have been shown to yield reasonably close results. The statistical energy analysis (SEA) method yields predictions which agree with the CMS results for the 800 to 1000 Hz range provided that a sufficient number of modes participate. The CMS approach has been shown to yield valuable insight into the mid-frequency range of the analysis. It has been demonstrated that it is possible to conduct an analysis of a duct/hanger system in a cost-effective way for a wide frequency range, using several methods which overlap for several frequency bands.

Power measurements of spark discharge experiments.

PubMed

Navarro-Gonzalez, R; Romero, A; Honda, Y

1998-04-01

An accurate and precise knowledge of the amount of energy introduced into prebiotic discharge experiments is important to understand the relative roles of different energy sources in the synthesis of organic compounds in the primitive Earth's atmosphere and other planetary atmospheres. Two methods widely used to determine the power of spark discharges were evaluated, namely calorimetric and oscilloscopic, using a chemically inert gas. The power dissipated by the spark in argon at 500 Torr was determined to be 2.4 (+12%/-17%) J s-1 by calorimetry and 5.3 (+/- 15%) J s-1 by the oscilloscope. The difference between the two methods was attributed to (1) an incomplete conversion of the electric energy into heat, and (2) heat loss from the spark channel to the connecting cables through the electrodes. The latter contribution leads to an unwanted effect in the spark channel by lowering the spark product yields as the spark channel cools by mixing with surrounding air and by losing heat to the electrodes. Once the concentrations of the spark products have frozen at the freeze-out temperature, any additional loss of heat from the spark channel to the electrodes has no consequence in product yields. Therefore, neither methods accurately determines the net energy transferred to the system. With a lack of a quantitative knowledge of the amount of heat loss from the spark channel during the interval from ignition of the spark to when the freeze-out temperature is reached, it is recommended to derive the energy yields of the spark products from the mean value of the two methods with the uncertainty being their standard deviation. For the case of argon at 500 Torr, this would be 3.8 (+/-50%) J s-1.

Low-energy yield spectroscopy determination of band offsets: application to the epitaxial Ge/Si(100) heterostructure

NASA Astrophysics Data System (ADS)

Di Gaspare, L.; Capellini, G.; Chudoba, C.; Sebastiani, M.; Evangelisti, F.

1996-09-01

We apply a new experimental method for determining band lineups at the Ge/Si(100) heterostructure. This method uses a modern version of an old spectroscopy: the photoelectric yield spectroscopy excited with photons in the near UV range. It is shown that both substrate and overlayer valence-band tops can be identified in the yield spectrum, thus allowing a direct and precise determination of the band lineup. We find an offset of 0.36 ± 0.02 eV for heterojunctions whose overlayers were grown according to the Stranski-Krastanov mechanism.

Comparison of holographic lens and filter systems for lateral spectrum splitting

NASA Astrophysics Data System (ADS)

Vorndran, Shelby; Chrysler, Benjamin; Kostuk, Raymond K.

2016-09-01

Spectrum splitting is an approach to increasing the conversion efficiency of a photovoltaic (PV) system. Several methods can be used to perform this function which requires efficient spatial separation of different spectral bands of the incident solar radiation. In this paper several of holographic methods for implementing spectrum splitting are reviewed along with the benefits and disadvantages associated with each approach. The review indicates that a volume holographic lens has many advantages for spectrum splitting in terms of both power conversion efficiency and energy yield. A specific design for a volume holographic spectrum splitting lens is discussed for use with high bandgap InGaP and low bandgap silicon PV cells. The holographic lenses are modeled using rigorous coupled wave analysis, and the optical efficiency is evaluated using non-sequential raytracing. A proof-of-concept off-axis holographic lens is also recorded in dichromated gelatin film and the spectral diffraction efficiency of the hologram is measured with multiple laser sources across the diffracted spectral band. The experimental volume holographic lens (VHL) characteristics are compared to an ideal spectrum splitting filter in terms of power conversion efficiency and energy yield in environments with high direct normal incidence (DNI) illumination and high levels of diffuse illumination. The results show that the experimental VHL can achieve 62.5% of the ideal filter power conversion efficiency, 64.8% of the ideal filter DNI environment energy yield, and 57.7% of the ideal diffuse environment energy yield performance.

A simplified method for monomeric carbohydrate analysis of corn stover biomass

USDA-ARS?s Scientific Manuscript database

Constituent determination of biomass for theoretical ethanol yield (TEY) estimation requires the removal of non-structural carbohydrates prior to analysis to prevent interference with the analytical procedure. According to the accepted U.S. Dept. of Energy-National Renewable Energy Laboratory (NREL)...

Energy harvesting from sea waves with consideration of airy and JONSWAP theory and optimization of energy harvester parameters

NASA Astrophysics Data System (ADS)

Mirab, Hadi; Fathi, Reza; Jahangiri, Vahid; Ettefagh, Mir Mohammad; Hassannejad, Reza

2015-12-01

One of the new methods for powering low-power electronic devices at sea is a wave energy harvesting system. In this method, piezoelectric material is employed to convert the mechanical energy of sea waves into electrical energy. The advantage of this method is based on avoiding a battery charging system. Studies have been done on energy harvesting from sea waves, however, considering energy harvesting with random JONSWAP wave theory, then determining the optimum values of energy harvested is new. This paper does that by implementing the JONSWAP wave model, calculating produced power, and realistically showing that output power is decreased in comparison with the more simple airy wave model. In addition, parameters of the energy harvester system are optimized using a simulated annealing algorithm, yielding increased produced power.

Luminescence and light yield of (Gd2Y)(Ga3Al2)O12:Pr3+ single crystal scintillators

NASA Astrophysics Data System (ADS)

Lertloypanyachai, Prapon; Pathumrangsan, Nichakorn; Sreebunpeng, Krittiya; Pattanaboonmee, Nakarin; Chewpraditkul, Weerapong; Yoshikawa, Akira; Kamada, Kei; Nikl, Martin

2017-06-01

Praseodymium-doped (Gd2Y)(Ga3Al2)O12 (GYGAG: Pr) single crystals are grown by the micro-pulling down method with different Pr concentrations. The energy transfer process between Pr3+ and Gd3+ is investigated by photoluminescence excitation (PLE) and emission (PL) spectra measurements. Photoelectron yield measurements are carried out using photomultiplier. At 662 keV γ-rays, photoelectron yield of 2520 phe/MeV obtained for the GYGAG: Pr (0.01%) sample is larger than that of 1810 phe/MeV obtained for BGO crystal. Light yield degradation for the GYGAG: Pr scintillators is presumably due to the energy transfer from 5d state of Pr3+ to 4f state of Gd3+ together with the concentration quenching in the Gd3+-sublattice.

Method for improving product yields in an anionic metalloporphyrin-based artificial photosynthesis system

DOEpatents

Shelnutt, J.A.

1984-11-29

A method is disclosed improving product yields in an anionic metalloporphyrin-based artificial photosynthesis system for hydrogen generation. The method comprises forming an aqueous solution comprising an electron donor, methylviologen, and certain metalloporphyrins and metallochlorins, and irradiating said aqueous solution with light in the presence of a catalyst. In the photosynthesis process, solar energy is collected and stored in the form of a hydrogen. Ligands attached above and below the metalloporphyrin and metallochlorin plane are capable of sterically blocking photochemically inactive electrostatically bound ..pi..-..pi.. complexes which can develop.

Signal yields of keV electronic recoils and their discrimination from nuclear recoils in liquid xenon

NASA Astrophysics Data System (ADS)

Aprile, E.; Aalbers, J.; Agostini, F.; Alfonsi, M.; Amaro, F. D.; Anthony, M.; Arneodo, F.; Barrow, P.; Baudis, L.; Bauermeister, B.; Benabderrahmane, M. L.; Berger, T.; Breur, P. A.; Brown, A.; Brown, E.; Bruenner, S.; Bruno, G.; Budnik, R.; Bütikofer, L.; Calvén, J.; Cardoso, J. M. R.; Cervantes, M.; Cichon, D.; Coderre, D.; Colijn, A. P.; Conrad, J.; Cussonneau, J. P.; Decowski, M. P.; de Perio, P.; di Gangi, P.; di Giovanni, A.; Diglio, S.; Eurin, G.; Fei, J.; Ferella, A. D.; Fieguth, A.; Fulgione, W.; Gallo Rosso, A.; Galloway, M.; Gao, F.; Garbini, M.; Geis, C.; Goetzke, L. W.; Grandi, L.; Greene, Z.; Grignon, C.; Hasterok, C.; Hogenbirk, E.; Howlett, J.; Itay, R.; Kaminsky, B.; Kazama, S.; Kessler, G.; Kish, A.; Landsman, H.; Lang, R. F.; Lellouch, D.; Levinson, L.; Lin, Q.; Lindemann, S.; Lindner, M.; Lombardi, F.; Lopes, J. A. M.; Mahlstedt, J.; Manfredini, A.; Maris, I.; Marrodán Undagoitia, T.; Masbou, J.; Massoli, F. V.; Masson, D.; Mayani, D.; Messina, M.; Micheneau, K.; Molinario, A.; Morâ, K.; Murra, M.; Naganoma, J.; Ni, K.; Oberlack, U.; Pakarha, P.; Pelssers, B.; Persiani, R.; Piastra, F.; Pienaar, J.; Pizzella, V.; Piro, M.-C.; Plante, G.; Priel, N.; Ramírez García, D.; Rauch, L.; Reichard, S.; Reuter, C.; Rizzo, A.; Rupp, N.; Saldanha, R.; Dos Santos, J. M. F.; Sartorelli, G.; Scheibelhut, M.; Schindler, S.; Schreiner, J.; Schumann, M.; Scotto Lavina, L.; Selvi, M.; Shagin, P.; Shockley, E.; Silva, M.; Simgen, H.; Sivers, M. V.; Stein, A.; Thers, D.; Tiseni, A.; Trinchero, G.; Tunnell, C.; Vargas, M.; Wang, H.; Wang, Z.; Wei, Y.; Weinheimer, C.; Wittweg, C.; Wulf, J.; Ye, J.; Zhang, Y.; Zhu, T.; Xenon Collaboration

2018-05-01

We report on the response of liquid xenon to low energy electronic recoils below 15 keV from beta decays of tritium at drift fields of 92 V /cm , 154 V /cm and 366 V /cm using the XENON100 detector. A data-to-simulation fitting method based on Markov Chain Monte Carlo is used to extract the photon yields and recombination fluctuations from the experimental data. The photon yields measured at the two lower fields are in agreement with those from literature; additional measurements at a higher field of 366 V /cm are presented. The electronic and nuclear recoil discrimination as well as its dependence on the drift field and photon detection efficiency are investigated at these low energies. The results provide new measurements in the energy region of interest for dark matter searches using liquid xenon.

Enhanced Thermal Performance of Mosques in Qatar

NASA Astrophysics Data System (ADS)

Touma, A. Al; Ouahrani, D.

2017-12-01

Qatar has an abundance of mosques that significantly contribute to the increasing energy consumption in the country. Little attention has been given to providing mitigation methods that limit the energy demands of mosques without violating the worshippers’ thermal comfort. Most of these researches dealt with enhancing the mosque envelope through the addition of insulation layers. Since most mosque walls in Qatar are mostly already insulated, this study proposes the installation of shading on the mosque roof that is anticipated to yield similar energy savings in comparison with insulated roofs. An actual mosque in Qatar, which is a combination of six different spaces consisting of men and women’s prayer rooms, ablutions and toilets, was simulated and yielded a total annual energy demand of 619.55 kWh/m2. The mosque, whose walls are already insulated, yielded 9.1% energy savings when an insulation layer was added to its roof whereas it produced 6.2% energy savings when a shading layer was added above this roof. As the reconstruction of the roof envelope is practically unrealistic in existing mosques, the addition of shading to the roof was found to produce comparable energy savings. Lastly, it was found that new mosques with thin-roof insulation and shading tend to be more energy-efficient than those with thick-roof insulation.

Simulation-Based Height of Burst Map for Asteroid Airburst Damage Prediction

NASA Technical Reports Server (NTRS)

Aftosmis, Michael J.; Mathias, Donovan L.; Tarano, Ana M.

2017-01-01

Entry and breakup models predict that airburst in the Earth's atmosphere is likely for asteroids up to approximately 200 meters in diameter. Objects of this size can deposit over 250 megatons of energy into the atmosphere. Fast-running ground damage prediction codes for such events rely heavily upon methods developed from nuclear weapons research to estimate the damage potential for an airburst at altitude. (Collins, 2005; Mathias, 2017; Hills and Goda, 1993). In particular, these tools rely upon the powerful yield scaling laws developed for point-source blasts that are used in conjunction with a Height of Burst (HOB) map to predict ground damage for an airburst of a specific energy at a given altitude. While this approach works extremely well for yields as large as tens of megatons, it becomes less accurate as yields increase to the hundreds of megatons potentially released by larger airburst events. This study revisits the assumptions underlying this approach and shows how atmospheric buoyancy becomes important as yield increases beyond a few megatons. We then use large-scale three-dimensional simulations to construct numerically generated height of burst maps that are appropriate at the higher energy levels associated with the entry of asteroids with diameters of hundreds of meters. These numerically generated HOB maps can then be incorporated into engineering methods for damage prediction, significantly improving their accuracy for asteroids with diameters greater than 80-100 m.

Increasing ion and fusion yield in a dense plasma focus by combination of pre-ionization and heavy ion gas admixture

NASA Astrophysics Data System (ADS)

Farmanfarmaei, B.; Yousefi, H. R.; Salem, M. K.; Sari, A. H.

2018-04-01

The results of an experimental study of pre-ionization and heavy gas introduced into driven gas in a plasma focus device are reported. To achieve this purpose, we made use of two methods: first, the pre-ionization method by applying the shunt resistor and second, the admixture of heavy ions. We applied the different shunt resistors and found the optimum amount to be 200 MΩ at an optimum pressure of 0.5 Torr. Ion yield that was measured by array of Faraday cups and the energy of fast ions that was calculated by using the time-of-flight method were raised up to 22% and 45%, and the impurity caused by anode's erosion was reduced approximately by 67% in comparison to when there was no pre-ionization. Also, we have used the admixture of 5% argon ions with nitrogen (working gas) to improve the ion yield up to 45% in comparison with pure nitrogen. Finally, for the first time, we have utilized the combination of these methods together and have, consequently, reached the maximum ion yield and fusion yield. With this new method, ion yield raised up to 70% greater than that of the previous condition, i.e., without pre-ionization and heavy ion admixture.

Simultaneous treatment (cell disruption and lipid extraction) of wet microalgae using hydrodynamic cavitation for enhancing the lipid yield.

PubMed

Lee, Ilgyu; Han, Jong-In

2015-06-01

Simultaneous treatment (combining with cell disruption and lipid extraction) using hydrodynamic cavitation (HC) was applied to Nannochloropsis salina to demonstrate a simple and integrated way to produce oil from wet microalgae. A high lipid yield from the HC (25.9-99.0%) was observed compared with autoclave (16.2-66.5%) and ultrasonication (5.4-26.9%) in terms of the specific energy input (500-10,000 kJ/kg). The optimal conditions for the simultaneous treatment were established using a statistical approach. The efficiency of the simultaneous method was also demonstrated by comparing each separate treatment. The maximum lipid yield (predicted: 45.9% and experimental: 45.5%) was obtained using 0.89% sulfuric acid with a cavitation number of 1.17 for a reaction time of 25.05 min via response surface methodology. Considering its comparable extractability, energy-efficiency, and potential for scale-up, HC may be a promising method to achieve industrial-scale microalgae operation. Copyright © 2015 Elsevier Ltd. All rights reserved.

Predictions of biochar production and torrefaction performance from sugarcane bagasse using interpolation and regression analysis.

PubMed

Chen, Wei-Hsin; Hsu, Hung-Jen; Kumar, Gopalakrishnan; Budzianowski, Wojciech M; Ong, Hwai Chyuan

2017-12-01

This study focuses on the biochar formation and torrefaction performance of sugarcane bagasse, and they are predicted using the bilinear interpolation (BLI), inverse distance weighting (IDW) interpolation, and regression analysis. It is found that the biomass torrefied at 275°C for 60min or at 300°C for 30min or longer is appropriate to produce biochar as alternative fuel to coal with low carbon footprint, but the energy yield from the torrefaction at 300°C is too low. From the biochar yield, enhancement factor of HHV, and energy yield, the results suggest that the three methods are all feasible for predicting the performance, especially for the enhancement factor. The power parameter of unity in the IDW method provides the best predictions and the error is below 5%. The second order in regression analysis gives a more reasonable approach than the first order, and is recommended for the predictions. Copyright © 2017 Elsevier Ltd. All rights reserved.

Conversion of cornstalk to bio-oil in hot-compressed water: effects of ultrasonic pretreatment on the yield and chemical composition of bio-oil, carbon balance, and energy recovery.

PubMed

Shi, Wen; Gao, Yahui; Yang, Guohui; Zhao, Yaping

2013-08-07

An ultrasonic pretreatment method was developed to enhance the yield of bio-oil obtained from the liquefaction of cornstalks in hot-compressed water at different reaction temperatures (260-340 °C) and residence times (0-40 min). Influences of ultrasonic pretreatment on the physicochemical properties of cornstalks and bio-oil yields were investigated. The results show that ultrasonic pretreatment obviously increases surface areas of cornstalks, decreases crystallinities, and erodes the structures of lignin, leading to more exposure of cellulose and hemicellulose. The yield of bio-oil was increased remarkably by 10.1% for 40 min sonicated cornstalks under the optimum liquefied conditions (300 °C for 0 min of residence time). Carbon balance indicates that ultrasonic pretreatment increases the carbon conversion of cornstalks to heavy oil and water-soluble oil. Energy balance indicates that the sonicated cornstalks have positive energy efficiencies. GC-MS analyses demonstrate ultrasonic pretreatment increases the contents of the phenols in heavy oil and water-soluble oil.

Hydro-scaling of DT implosions on the National Ignition Facility

NASA Astrophysics Data System (ADS)

Patel, Pravesh; Spears, Brian; Clark, Dan

2017-10-01

Recent implosion experiments on the National Ignition Facility (NIF) exceed 50 kJ in fusion yield and exhibit yield amplifications of >2.5-3x due to alpha-particle self-heating of the hot-spot. Two methods to increase the yield are (i) to improve the implosion quality, or stagnation pressure, at fixed target scale (by increasing implosion velocity, reducing 3D effects, etc.), and (ii) to hydrodynamically scale the capsule and absorbed energy. In the latter case the stagnation pressure remains constant, but the yield-in the absence of alpha-heating-increases as Y S 4 . 5 , where the capsule radius is increased by S, and the absorbed energy by S3 . With alpha-heating the increase with scale is considerably stronger. We present projections in the performance of current DT experiments, and the extrapolations to ignition, based on applying hydro-scaling theory and accounting for the effect of alpha-heating. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Hot spot formation and stagnation properties in simulations of direct-drive NIF implosions

NASA Astrophysics Data System (ADS)

Schmitt, Andrew J.; Obenschain, Stephen P.

2016-05-01

We investigate different proposed methods of increasing the hot spot energy and radius in inertial confinement fusion implosions. In particular, shock mistiming (preferentially heating the inner edge of the target's fuel) and increasing the initial vapor gas density are investigated as possible control mechanisms. We find that only the latter is effective in substantially increasing the hot spot energy and dimensions while achieving ignition. In all cases an increase in the hot spot energy is accompanied by a decrease in the hot spot energy density (pressure) and both the yield and the gain of the target drop substantially. 2D simulations of increased vapor density targets predict an increase in the robustness of the target with respect to surface perturbations but are accompanied by significant yield degradation.

Alternative Methods of Accounting for Underreporting and Overreporting When Measuring Dietary Intake-Obesity Relations

PubMed Central

Mendez, Michelle A.; Popkin, Barry M.; Buckland, Genevieve; Schroder, Helmut; Amiano, Pilar; Barricarte, Aurelio; Huerta, José-María; Quirós, José R.; Sánchez, María-José; González, Carlos A

2011-01-01

Misreporting characterized by the reporting of implausible energy intakes may undermine the valid estimation of diet-disease relations, but the methods to best identify and account for misreporting are unknown. The present study compared how alternate approaches affected associations between selected dietary factors and body mass index (BMI) by using data from the European Prospective Investigation Into Cancer and Nutrition-Spain. A total of 24,332 women and 15,061 men 29–65 years of age recruited from 1992 to 1996 for whom measured height and weight and validated diet history data were available were included. Misreporters were identified on the basis of disparities between reported energy intakes and estimated requirements calculated using the original Goldberg method and 2 alternatives: one that substituted basal metabolic rate equations that are more valid at higher BMIs and another that used doubly labeled water-predicted total energy expenditure equations. Compared with results obtained using the original method, underreporting was considerably lower and overreporting higher with alternative methods, which were highly concordant. Accounting for misreporters with all methods yielded diet-BMI relations that were more consistent with expectations; alternative methods often strengthened associations. For example, among women, multivariable-adjusted differences in BMI for the highest versus lowest vegetable intake tertile (β = 0.37 (standard error, 0.07)) were neutral after adjusting with the original method (β = 0.01 (standard error, 07)) and negative using the predicted total energy expenditure method with stringent cutoffs (β = −0.15 (standard error, 0.07)). Alternative methods may yield more valid associations between diet and obesity-related outcomes. PMID:21242302

Alternative methods of accounting for underreporting and overreporting when measuring dietary intake-obesity relations.

PubMed

Mendez, Michelle A; Popkin, Barry M; Buckland, Genevieve; Schroder, Helmut; Amiano, Pilar; Barricarte, Aurelio; Huerta, José-María; Quirós, José R; Sánchez, María-José; González, Carlos A

2011-02-15

Misreporting characterized by the reporting of implausible energy intakes may undermine the valid estimation of diet-disease relations, but the methods to best identify and account for misreporting are unknown. The present study compared how alternate approaches affected associations between selected dietary factors and body mass index (BMI) by using data from the European Prospective Investigation Into Cancer and Nutrition-Spain. A total of 24,332 women and 15,061 men 29-65 years of age recruited from 1992 to 1996 for whom measured height and weight and validated diet history data were available were included. Misreporters were identified on the basis of disparities between reported energy intakes and estimated requirements calculated using the original Goldberg method and 2 alternatives: one that substituted basal metabolic rate equations that are more valid at higher BMIs and another that used doubly labeled water-predicted total energy expenditure equations. Compared with results obtained using the original method, underreporting was considerably lower and overreporting higher with alternative methods, which were highly concordant. Accounting for misreporters with all methods yielded diet-BMI relations that were more consistent with expectations; alternative methods often strengthened associations. For example, among women, multivariable-adjusted differences in BMI for the highest versus lowest vegetable intake tertile (β = 0.37 (standard error, 0.07)) were neutral after adjusting with the original method (β = 0.01 (standard error, 07)) and negative using the predicted total energy expenditure method with stringent cutoffs (β = -0.15 (standard error, 0.07)). Alternative methods may yield more valid associations between diet and obesity-related outcomes.

First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions.

PubMed

Valiev, R R; Cherepanov, V N; Baryshnikov, G V; Sundholm, D

2018-02-28

A method for calculating the rate constants for internal-conversion (k IC ) and intersystem-crossing (k ISC ) processes within the adiabatic and Franck-Condon (FC) approximations is proposed. The applicability of the method is demonstrated by calculation of k IC and k ISC for a set of organic and organometallic compounds with experimentally known spectroscopic properties. The studied molecules were pyrromethene-567 dye, psoralene, hetero[8]circulenes, free-base porphyrin, naphthalene, and larger polyacenes. We also studied fac-Alq 3 and fac-Ir(ppy) 3 , which are important molecules in organic light emitting diodes (OLEDs). The excitation energies were calculated at the multi-configuration quasi-degenerate second-order perturbation theory (XMC-QDPT2) level, which is found to yield excitation energies in good agreement with experimental data. Spin-orbit coupling matrix elements, non-adiabatic coupling matrix elements, Huang-Rhys factors, and vibrational energies were calculated at the time-dependent density functional theory (TDDFT) and complete active space self-consistent field (CASSCF) levels. The computed fluorescence quantum yields for the pyrromethene-567 dye, psoralene, hetero[8]circulenes, fac-Alq 3 and fac-Ir(ppy) 3 agree well with experimental data, whereas for the free-base porphyrin, naphthalene, and the polyacenes, the obtained quantum yields significantly differ from the experimental values, because the FC and adiabatic approximations are not accurate for these molecules.

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection.

PubMed

Gozem, Samer; Melaccio, Federico; Valentini, Alessio; Filatov, Michael; Huix-Rotllant, Miquel; Ferré, Nicolas; Frutos, Luis Manuel; Angeli, Celestino; Krylov, Anna I; Granovsky, Alexander A; Lindh, Roland; Olivucci, Massimo

2014-08-12

We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster, density functional theory, and multireference methods had been tested along the excited- and ground-state paths of PSB3 in our earlier work, the ability of these methods to correctly describe the potential energy surface shape along a CI branching plane has not yet been investigated. This is the focus of the present contribution. We find, in agreement with earlier studies by others, that standard time-dependent DFT (TDDFT) does not yield the correct two-dimensional (i.e., conical) crossing along the branching plane but rather a one-dimensional (i.e., linear) crossing along the same plane. The same type of behavior is found for SS-CASPT2(IPEA=0), SS-CASPT2(IPEA=0.25), spin-projected SF-TDDFT, EOM-SF-CCSD, and, finally, for the reference MRCISD+Q method. In contrast, we found that MRCISD, CASSCF, MS-CASPT2(IPEA=0), MS-CASPT2(IPEA=0.25), XMCQDPT2, QD-NEVPT2, non-spin-projected SF-TDDFT, and SI-SA-REKS yield the expected conical crossing. To assess the effect of the different crossing topologies (i.e., linear or conical) on the PSB3 photoisomerization efficiency, we discuss the results of 100 semiclassical trajectories computed by CASSCF and SS-CASPT2(IPEA=0.25) for a PSB3 derivative. We show that for the same initial conditions, the two methods yield similar dynamics leading to isomerization quantum yields that differ by only a few percent.

Improved modified energy ratio method using a multi-window approach for accurate arrival picking

NASA Astrophysics Data System (ADS)

Lee, Minho; Byun, Joongmoo; Kim, Dowan; Choi, Jihun; Kim, Myungsun

2017-04-01

To identify accurately the location of microseismic events generated during hydraulic fracture stimulation, it is necessary to detect the first break of the P- and S-wave arrival times recorded at multiple receivers. These microseismic data often contain high-amplitude noise, which makes it difficult to identify the P- and S-wave arrival times. The short-term-average to long-term-average (STA/LTA) and modified energy ratio (MER) methods are based on the differences in the energy densities of the noise and signal, and are widely used to identify the P-wave arrival times. The MER method yields more consistent results than the STA/LTA method for data with a low signal-to-noise (S/N) ratio. However, although the MER method shows good results regardless of the delay of the signal wavelet for signals with a high S/N ratio, it may yield poor results if the signal is contaminated by high-amplitude noise and does not have the minimum delay. Here we describe an improved MER (IMER) method, whereby we apply a multiple-windowing approach to overcome the limitations of the MER method. The IMER method contains calculations of an additional MER value using a third window (in addition to the original MER window), as well as the application of a moving average filter to each MER data point to eliminate high-frequency fluctuations in the original MER distributions. The resulting distribution makes it easier to apply thresholding. The proposed IMER method was applied to synthetic and real datasets with various S/N ratios and mixed-delay wavelets. The results show that the IMER method yields a high accuracy rate of around 80% within five sample errors for the synthetic datasets. Likewise, in the case of real datasets, 94.56% of the P-wave picking results obtained by the IMER method had a deviation of less than 0.5 ms (corresponding to 2 samples) from the manual picks.

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

Sonzogni, A. A.; McCutchan, E. A.; Johnson, T. D.

Fission yields form an integral part of the prediction of antineutrino spectra generated by nuclear reactors, but little attention has been paid to the quality and reliability of the data used in current calculations. Following a critical review of the thermal and fast ENDF/B-VII.1 235U fission yields, deficiencies are identified and improved yields are obtained, based on corrections of erroneous yields, consistency between decay and fission yield data, and updated isomeric ratios. These corrected yields are used to calculate antineutrino spectra using the summation method. An anomalous value for the thermal fission yield of 86Ge generates an excess of antineutrinosmore » at 5–7 MeV, a feature which is no longer present when the corrected yields are used. Thermal spectra calculated with two distinct fission yield libraries (corrected ENDF/B and JEFF) differ by up to 6% in the 0–7 MeV energy window, allowing for a basic estimate of the uncertainty involved in the fission yield component of summation calculations. Lastly, the fast neutron antineutrino spectrum is calculated, which at the moment can only be obtained with the summation method and may be relevant for short baseline reactor experiments using highly enriched uranium fuel.« less

Environmental assessment of energy production based on long term commercial willow plantations in Sweden.

PubMed

González-García, Sara; Mola-Yudego, Blas; Dimitriou, Ioannis; Aronsson, Pär; Murphy, Richard

2012-04-01

The present paper analyzed the environmental assessment of short rotation willow plantations in Sweden based on the standard framework of Life Cycle Assessment (LCA) from the International Standards Organisation. The analysis is focused on two alternative management regimes for willow plantations dedicated to biomass production for energy purposes. The data used included the averages of a large sample of commercial plantations. One of the scenarios is carried out under nitrogen based fertilized conditions and the other under non-fertilized management with total biomass yields (dry weight) of 140t/ha and 86t/ha over a 21 and 22-year life time respectively. The environmental profile was analyzed in terms of the potentials for abiotic depletion, acidification, eutrophication, global warming, ozone layer depletion, photochemical oxidant formation, human toxicity, fresh water aquatic ecotoxicity, marine aquatic ecotoxicity and terrestrial ecotoxicity. In addition, an energy analysis was performed using the cumulative energy demand method (CED). The application of nitrogen based fertilizers allows an increase in the biomass yield per ha of up to 40% although the contributions to almost all impact categories, particularly the eutrophication potential and toxicity potential impact categories are also considerably higher. Conversely, due to the higher biomass yields achieved with fertilization of these willow plantations, that regime presents a better overall environmental profile in terms of energy yield and global warming potential. Copyright © 2012 Elsevier B.V. All rights reserved.

High-Level Radioactive Waste.

ERIC Educational Resources Information Center

Hayden, Howard C.

1995-01-01

Presents a method to calculate the amount of high-level radioactive waste by taking into consideration the following factors: the fission process that yields the waste, identification of the waste, the energy required to run a 1-GWe plant for one year, and the uranium mass required to produce that energy. Briefly discusses waste disposal and…

Molecular understanding of mutagenicity using potential energy methods. Progress report, July 1, 1992--September 30, 1993

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

Broyde, S.; Shapiro, R.

1993-09-01

Our objective has been to elucidate on a molecular level, at atomic resolution, the structures of DNAs modified by highly mutagenic aromatic amines and hydrocarbons. The underlying hypothesis is that DNA replicates with reduced fidelity when its normal right-handed B-structure is altered, and one result is a higher mutation rate. This change in structure may occur normally at a low incidence but it may be enhanced greatly after covalent modification by a mutagenic substance. The methods that we use to elucidate structures are computational, but we keep in close contact with experimental developments, and we incorporate data from NMR studiesmore » in our calculations when they are available. X-ray and low resolution spectroscopic studies have not succeeded in producing atomic resolution views of mutagen and carcinogen-oligonucleotide adducts. Even the high resolution NMR method cannot alone yield molecular views, though it does so in combination with our computations. The specific methods that we employ are minimized potential energy calculations using the torsion angle space molecular mechanics program DUPLEX to yield static views. Molecular dynamics simulations of static structures with solvent and salt can be carried out with the program AMBER; this yields mobile views in a medium that mimics aspects of the natural aqueous environment of the cell.« less

Helium ion beam induced electron emission from insulating silicon nitride films under charging conditions

NASA Astrophysics Data System (ADS)

Petrov, Yu. V.; Anikeva, A. E.; Vyvenko, O. F.

2018-06-01

Secondary electron emission from thin silicon nitride films of different thicknesses on silicon excited by helium ions with energies from 15 to 35 keV was investigated in the helium ion microscope. Secondary electron yield measured with Everhart-Thornley detector decreased with the irradiation time because of the charging of insulating films tending to zero or reaching a non-zero value for relatively thick or thin films, respectively. The finiteness of secondary electron yield value, which was found to be proportional to electronic energy losses of the helium ion in silicon substrate, can be explained by the electron emission excited from the substrate by the helium ions. The method of measurement of secondary electron energy distribution from insulators was suggested, and secondary electron energy distribution from silicon nitride was obtained.

Effects of digestion, chemical separation, and deposition on Po-210 quantitative analysis

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

Seiner, Brienne N.; Morley, Shannon M.; Beacham, Tere A.

Polonium-210 is a radioactive isotope often used to study sedimentation processes, food chains, aerosol behavior, and atmospheric circulations related to environmental sciences. Materials for the analysis of Po-210 range from tobacco leaves or cotton fibers, to soils and sediments. The purpose of this work was to determine polonium losses from a variety of sample types (soil, cotton fiber, and air filter) due to digestion technique, chemical separation, and deposition method for alpha energy analysis. Results demonstrated that yields from a perchloric acid wet-ash were similar to that from a microwave digestion. Both were greater than the dry-ash procedure. The poloniummore » yield from the perchloric acid wet ash was 87 ± 5%, the microwave digestion had a yield of 100 ± 7%, and the dry ash had a yield of 38 ± 5%. The chemical separation of polonium by an anion exchange resin was used only on the soil samples due to the complex nature of this sample. The yield of Po-209 tracer after chemical separation and deposition for alpha analysis was 83 ± 7% for the soil samples. Spontaneous deposition yields for the cotton and air filters were 87 ± 4% and 92 ± 6%, respectively. Based on the overall process yields for each sample type the amount of Po-210 was quantified using alpha energy analysis. The soil contained 0.18 ± 0.08 Bq/g, the cotton swipe contained 0.7 mBq/g, and the air filter contained 0.04 ± 0.02 mBq/g. High and robust yields of polonium are possible using a suitable digestion, separation, and deposition method.« less

Degradation spectra and ionization yields of electrons in gases

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

Inokuti, M.; Douthat, D.A.; Rau, A.R.P.

1975-01-01

Progress in the microscopic theory of electron degradation in gases by Platzman, Fano, and co-workers is outlined. The theory consists of (1) the cataloging of all major inelastic-collision cross sections for electrons (including secondary-electron energy distribution in a single ionizing collision) and (2) the evaluation of cumulative consequences of individual electron collisions for the electrons themselves as well as for target molecules. For assessing the data consistency and reliability and extrapolating the data to the unexplored ranges of variables (such as electron energy), a series of plots devised by Platzman are very powerful. Electron degradation spectra were obtained through numericalmore » solution of the Spencer--Fano equation for all electron energies down to the first ionization thresholds for a few examples such as He and Ne. The systematics of the solutions resulted in the recognition of approximate scaling properties of the degradation spectra for different initial electron energies and pointed to new methods of more efficient treatment. Systematics of the ionization yields and their energy dependence on the initial electron energy were also recognized. Finally, the Spencer--Fano equation for the degradation spectra and the Fowler equation for the ionization and other yields are tightly linked with each other by a set of variational principles. (52 references, 7 figures) (DLC)« less

Assessment of Uncertainty in the Determination of Activation Energy for Polymeric Materials

NASA Technical Reports Server (NTRS)

Darby, Stephania P.; Landrum, D. Brian; Coleman, Hugh W.

1998-01-01

An assessment of the experimental uncertainty in obtaining the kinetic activation energy from thermogravimetric analysis (TGA) data is presented. A neat phenolic resin, Borden SC1O08, was heated at three heating rates to obtain weight loss vs temperature data. Activation energy was calculated by two methods: the traditional Flynn and Wall method based on the slope of log(q) versus 1/T, and a modification of this method where the ordinate and abscissa are reversed in the linear regression. The modified method produced a more accurate curve fit of the data, was more sensitive to data nonlinearity, and gave a value of activation energy 75 percent greater than the original method. An uncertainty analysis using the modified method yielded a 60 percent uncertainty in the average activation energy. Based on this result, the activation energy for a carbon-phenolic material was doubled and used to calculate the ablation rate In a typical solid rocket environment. Doubling the activation energy increased surface recession by 3 percent. Current TGA data reduction techniques that use the traditional Flynn and Wall approach to calculate activation energy should be changed to the modified method.

Method for improving product yields in an anionic metalloporphyrin-based artificial photosynthesis system

DOEpatents

Shelnutt, John A.

1986-01-01

A method for improving product yields in an anionic metalloporphyrin-based artificial photosynthesis system for hydrogen generation which comprises forming an aqueous solution comprising an electron donor, methylviologen, and certain metalloporphyrins and metallochlorins, and irradiating said aqueous solution with light in the presence of a catalyst. In the photosynthesis process, solar energy is collected and stored in the form of a gas hydrogen. Ligands attached above and below the metalloporphyrin and metallochlorin plane are capable of sterically blocking photochemically inactive electrostatically bound .pi.--.pi. complexes which can develop.

The SPIDER fission fragment spectrometer for fission product yield measurements

DOE PAGES

Meierbachtol, K.; Tovesson, F.; Shields, D.; ...

2015-04-01

We developed the SPectrometer for Ion DEtermination in fission Research (SPIDER) for measuring mass yield distributions of fission products from spontaneous and neutron-induced fission. The 2E–2v method of measuring the kinetic energy (E) and velocity (v) of both outgoing fission products has been utilized, with the goal of measuring the mass of the fission products with an average resolution of 1 atomic mass unit (amu). Moreover, the SPIDER instrument, consisting of detector components for time-of-flight, trajectory, and energy measurements, has been assembled and tested using 229Th and 252Cf radioactive decay sources. For commissioning, the fully assembled system measured fission productsmore » from spontaneous fission of 252Cf. Individual measurement resolutions were met for time-of-flight (250 ps FWHM), spacial resolution (2 mm FHWM), and energy (92 keV FWHM for 8.376 MeV). Finally, these mass yield results measured from 252Cf spontaneous fission products are reported from an E–v measurement.« less

Neutron production for 250 MeV protons bombarding on thick grain-made tungsten target

NASA Astrophysics Data System (ADS)

Zhang, Xueying; Zhang, Yanbin; Ma, Fei; Ju, Yongqin; Chen, Liang; Zhang, Hongbin; Li, Yanyan; Wan, Bo; Wang, Jianguo; Ge, Honglin

2015-08-01

Neutron yield for 250 MeV protons incident on a tungsten target has been measured using the water bath method. The target was made of many randomly placed tungsten grains. Through analyzing the activity of Au foils, the neutron flux distribution in water was obtained. The neutrons slowing down process shows that the neutrons from tungsten have an average energy lower than neutrons from the lead target. The neutron yield was experimentally determined to be 2.02 ± 0.15 neutron/proton. Detailed simulation was also performed with the Geant4 toolkit. Comparison has been made with the experimentally derived neutron yield. It was found that, around 250 MeV, experimental results were described satisfactorily with a combination of high-energy spallation, low-energy neutron reaction and scattering. It was shown that the grain-packed target does not affect much the main neutronic properties, which are of crucial importance for the design of the spallation target.

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

DOE PAGES

White, Alec F.; Epifanovsky, Evgeny; McCurdy, C. William; ...

2017-06-21

The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N 2 - , CO - , CO 2 - , and CH 2 O - . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies.more » Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.« less

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

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

White, Alec F.; Epifanovsky, Evgeny; McCurdy, C. William

The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N 2 - , CO - , CO 2 - , and CH 2 O - . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies.more » Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.« less

SU-F-I-41: Calibration-Free Material Decomposition for Dual-Energy CT

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

Zhao, W; Xing, L; Zhang, Q

2016-06-15

Purpose: To eliminate tedious phantom calibration or manually region of interest (ROI) selection as required in dual-energy CT material decomposition, we establish a new projection-domain material decomposition framework with incorporation of energy spectrum. Methods: Similar to the case of dual-energy CT, the integral of the basis material image in our model is expressed as a linear combination of basis functions, which are the polynomials of high- and low-energy raw projection data. To yield the unknown coefficients of the linear combination, the proposed algorithm minimizes the quadratic error between the high- and low-energy raw projection data and the projection calculated usingmore » material images. We evaluate the algorithm with an iodine concentration numerical phantom at different dose and iodine concentration levels. The x-ray energy spectra of the high and low energy are estimated using an indirect transmission method. The derived monochromatic images are compared with the high- and low-energy CT images to demonstrate beam hardening artifacts reduction. Quantitative results were measured and compared to the true values. Results: The differences between the true density value used for simulation and that were obtained from the monochromatic images, are 1.8%, 1.3%, 2.3%, and 2.9% for the dose levels from standard dose to 1/8 dose, and are 0.4%, 0.7%, 1.5%, and 1.8% for the four iodine concentration levels from 6 mg/mL to 24 mg/mL. For all of the cases, beam hardening artifacts, especially streaks shown between dense inserts, are almost completely removed in the monochromatic images. Conclusion: The proposed algorithm provides an effective way to yield material images and artifacts-free monochromatic images at different dose levels without the need for phantom calibration or ROI selection. Furthermore, the approach also yields accurate results when the concentration of the iodine concentrate insert is very low, suggesting the algorithm is robust with respect to the low-contrast scenario.« less

Anti-reflective and anti-soiling coatings for self-cleaning properties

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

Brophy, Brenor L.; Nair, Vinod; Dave, Bakul Champaklal

The disclosure discloses abrasion resistant, persistently hydrophobic and oleophobic, anti-reflective and anti-soiling coatings for glass. The coatings described herein have wide application, including for example the front cover glass of solar modules. Methods of applying the coatings using various apparatus are disclosed. Methods for using the coatings in solar energy generation plants to achieve greater energy yield and reduced operations costs are disclosed. Coating materials are formed by combinations of hydrolyzed silane-base precursors through sol-gel processes. Several methods of synthesis and formulation of coating materials are disclosed.

Testing actinide fission yield treatment in CINDER90 for use in MCNP6 burnup calculations

DOE PAGES

Fensin, Michael Lorne; Umbel, Marissa

2015-09-18

Most of the development of the MCNPX/6 burnup capability focused on features that were applied to the Boltzman transport or used to prepare coefficients for use in CINDER90, with little change to CINDER90 or the CINDER90 data. Though a scheme exists for best solving the coupled Boltzman and Bateman equations, the most significant approximation is that the employed nuclear data are correct and complete. Thus, the CINDER90 library file contains 60 different actinide fission yields encompassing 36 fissionable actinides (thermal, fast, high energy and spontaneous fission). Fission reaction data exists for more than 60 actinides and as a result, fissionmore » yield data must be approximated for actinides that do not possess fission yield information. Several types of approximations are used for estimating fission yields for actinides which do not possess explicit fission yield data. The objective of this study is to test whether or not certain approximations of fission yield selection have any impact on predictability of major actinides and fission products. Further we assess which other fission products, available in MCNP6 Tier 3, result in the largest difference in production. Because the CINDER90 library file is in ASCII format and therefore easily amendable, we assess reasons for choosing, as well as compare actinide and major fission product prediction for the H. B. Robinson benchmark for, three separate fission yield selection methods: (1) the current CINDER90 library file method (Base); (2) the element method (Element); and (3) the isobar method (Isobar). Results show that the three methods tested result in similar prediction of major actinides, Tc-99 and Cs-137; however, certain fission products resulted in significantly different production depending on the method of choice.« less

Direct Fluorescence Detection of Allele-Specific PCR Products Using Novel Energy-Transfer Labeled Primers.

PubMed

Winn-Deen

1998-12-01

Background: Currently analysis of point mutations can be done by allele-specific polymerase chain reaction (PCR) followed by gel analysis or by gene-specific PCR followed by hybridization with an allele-specific probe. Both of these mutation detection methods require post-PCR laboratory time and run the risk of contaminating subsequent experiments with the PCR product liberated during the detection step. The author has combined the PCR amplification and detection steps into a single procedure suitable for closed-tube analysis. Methods and Results: Allele-specific PCR primers were designed as Sunrise energy-transfer primers and contained a 3' terminal mismatch to distinguish between normal and mutant DNA. Cloned normal (W64) and mutant (R64) templates of the beta3-adrenergic receptor gene were tested to verify amplification specificity and yield. A no-target negative control was also run with each reaction. After PCR, each reaction was tested for fluorescence yield by measuring fluorescence on a spectrofluorimeter or fluorescent microtitreplate reader. The cloned controls and 24 patient samples were tested for the W64R mutation by two methods. The direct fluorescence results with the Sunrise allele-specific PCR method gave comparable genotypes to those obtained with the PCR/ restriction digest/gel electrophoresis control method. No PCR artifacts were observed in the negative controls or in the PCR reactions run with the mismatched target. Conclusions: The results of this pilot study indicate good PCR product and fluorescence yield from allele-specific energy-transfer labeled primers, and the capability of distinguishing between normal and mutant alleles based on fluorescence alone, without the need for restriction digestion, gel electrophoresis, or hybridization with an allele-specific probe.

Fission fragment charge and mass distributions in 239Pu(n ,f ) in the adiabatic nuclear energy density functional theory

NASA Astrophysics Data System (ADS)

Regnier, D.; Dubray, N.; Schunck, N.; Verrière, M.

2016-05-01

Background: Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. Purpose: In this work, we calculate the pre-neutron emission charge and mass distributions of the fission fragments formed in the neutron-induced fission of 239Pu using a microscopic method based on nuclear density functional theory (DFT). Methods: Our theoretical framework is the nuclear energy density functional (EDF) method, where large-amplitude collective motion is treated adiabatically by using the time-dependent generator coordinate method (TDGCM) under the Gaussian overlap approximation (GOA). In practice, the TDGCM is implemented in two steps. First, a series of constrained EDF calculations map the configuration and potential-energy landscape of the fissioning system for a small set of collective variables (in this work, the axial quadrupole and octupole moments of the nucleus). Then, nuclear dynamics is modeled by propagating a collective wave packet on the potential-energy surface. Fission fragment distributions are extracted from the flux of the collective wave packet through the scission line. Results: We find that the main characteristics of the fission charge and mass distributions can be well reproduced by existing energy functionals even in two-dimensional collective spaces. Theory and experiment agree typically within two mass units for the position of the asymmetric peak. As expected, calculations are sensitive to the structure of the initial state and the prescription for the collective inertia. We emphasize that results are also sensitive to the continuity of the collective landscape near scission. Conclusions: Our analysis confirms that the adiabatic approximation provides an effective scheme to compute fission fragment yields. It also suggests that, at least in the framework of nuclear DFT, three-dimensional collective spaces may be a prerequisite to reach 10% accuracy in predicting pre-neutron emission fission fragment yields.

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

Lau, A; Chen, Y; Ahmad, S

Purpose: Proton therapy exhibits several advantages over photon therapy due to depth-dose distributions from proton interactions within the target material. However, uncertainties associated with protons beam range in the patient limit the advantage of proton therapy applications. To quantify beam range, positron-emitting nuclei (PEN) and prompt gamma (PG) techniques have been developed. These techniques use de-excitation photons to describe the location of the beam in the patient. To develop a detector system for implementing the PG technique for range verification applications in proton therapy, we studied the yields, energy and angular distributions of the secondary particles emitted from a PMMAmore » phantom. Methods: Proton pencil beams of various energies incident onto a PMMA phantom with dimensions of 5 x 5 x 50 cm3 were used for simulation with the Geant4 toolkit using the standard electromagnetic packages as well as the packages based on the binary-cascade nuclear model. The emitted secondary particles are analyzed . Results: For 160 MeV incident protons, the yields of secondary neutrons and photons per 100 incident protons were ~6 and ~15 respectively. Secondary photon energy spectrum showed several energy peaks in the range between 0 and 10 MeV. The energy peaks located between 4 and 6 MeV were attributed to originate from direct proton interactions with 12C (~ 4.4 MeV) and 16O (~ 6 MeV), respectively. Most of the escaping secondary neutrons were found to have energies between 10 and 100 MeV. Isotropic emissions were found for lower energy neutrons (<10 MeV) and photons for all energies, while higher energy neutrons were emitted predominantly in the forward direction. The yields of emitted photons and neutrons increased with the increase of incident proton energies. Conclusions: A detector system is currently being developed incorporating the yields, energy and angular distributions of secondary particles from proton interactions obtained from this study.« less

Measuring partial fluorescence yield using filtered detectors.

PubMed

Boyko, T D; Green, R J; Moewes, A; Regier, T Z

2014-07-01

Typically, X-ray absorption near-edge structure measurements aim to probe the linear attenuation coefficient. These measurements are often carried out using partial fluorescence yield techniques that rely on detectors having photon energy discrimination improving the sensitivity and the signal-to-background ratio of the measured spectra. However, measuring the partial fluorescence yield in the soft X-ray regime with reasonable efficiency requires solid-state detectors, which have limitations due to the inherent dead-time while measuring. Alternatively, many of the available detectors that are not energy dispersive do not suffer from photon count rate limitations. A filter placed in front of one of these detectors will make the energy-dependent efficiency non-linear, thereby changing the responsivity of the detector. It is shown that using an array of filtered X-ray detectors is a viable method for measuring soft X-ray partial fluorescence yield spectra without dead-time. The feasibility of this technique is further demonstrated using α-Fe2O3 as an example and it is shown that this detector technology could vastly improve the photon collection efficiency at synchrotrons and that these detectors will allow experiments to be completed with a much lower photon flux reducing X-ray-induced damage.

Comparison of Land, Water, and Energy Requirements of Lettuce Grown Using Hydroponic vs. Conventional Agricultural Methods

PubMed Central

Lages Barbosa, Guilherme; Almeida Gadelha, Francisca Daiane; Kublik, Natalya; Proctor, Alan; Reichelm, Lucas; Weissinger, Emily; Wohlleb, Gregory M.; Halden, Rolf U.

2015-01-01

The land, water, and energy requirements of hydroponics were compared to those of conventional agriculture by example of lettuce production in Yuma, Arizona, USA. Data were obtained from crop budgets and governmental agricultural statistics, and contrasted with theoretical data for hydroponic lettuce production derived by using engineering equations populated with literature values. Yields of lettuce per greenhouse unit (815 m2) of 41 ± 6.1 kg/m2/y had water and energy demands of 20 ± 3.8 L/kg/y and 90,000 ± 11,000 kJ/kg/y (±standard deviation), respectively. In comparison, conventional production yielded 3.9 ± 0.21 kg/m2/y of produce, with water and energy demands of 250 ± 25 L/kg/y and 1100 ± 75 kJ/kg/y, respectively. Hydroponics offered 11 ± 1.7 times higher yields but required 82 ± 11 times more energy compared to conventionally produced lettuce. To the authors’ knowledge, this is the first quantitative comparison of conventional and hydroponic produce production by example of lettuce grown in the southwestern United States. It identified energy availability as a major factor in assessing the sustainability of hydroponics, and it points to water-scarce settings offering an abundance of renewable energy (e.g., from solar, geothermal, or wind power) as particularly attractive regions for hydroponic agriculture. PMID:26086708

Comparison of Land, Water, and Energy Requirements of Lettuce Grown Using Hydroponic vs. Conventional Agricultural Methods.

PubMed

Barbosa, Guilherme Lages; Gadelha, Francisca Daiane Almeida; Kublik, Natalya; Proctor, Alan; Reichelm, Lucas; Weissinger, Emily; Wohlleb, Gregory M; Halden, Rolf U

2015-06-16

The land, water, and energy requirements of hydroponics were compared to those of conventional agriculture by example of lettuce production in Yuma, Arizona, USA. Data were obtained from crop budgets and governmental agricultural statistics, and contrasted with theoretical data for hydroponic lettuce production derived by using engineering equations populated with literature values. Yields of lettuce per greenhouse unit (815 m2) of 41 ± 6.1 kg/m2/y had water and energy demands of 20 ± 3.8 L/kg/y and 90,000 ± 11,000 kJ/kg/y (±standard deviation), respectively. In comparison, conventional production yielded 3.9 ± 0.21 kg/m2/y of produce, with water and energy demands of 250 ± 25 L/kg/y and 1100 ± 75 kJ/kg/y, respectively. Hydroponics offered 11 ± 1.7 times higher yields but required 82 ± 11 times more energy compared to conventionally produced lettuce. To the authors' knowledge, this is the first quantitative comparison of conventional and hydroponic produce production by example of lettuce grown in the southwestern United States. It identified energy availability as a major factor in assessing the sustainability of hydroponics, and it points to water-scarce settings offering an abundance of renewable energy (e.g., from solar, geothermal, or wind power) as particularly attractive regions for hydroponic agriculture.

High yield fabrication of fluorescent nanodiamonds

PubMed Central

Boudou, Jean-Paul; Curmi, Patrick; Jelezko, Fedor; Wrachtrup, Joerg; Aubert, Pascal; Sennour, Mohamed; Balasubramanian, Gopalakrischnan; Reuter, Rolf; Thorel, Alain; Gaffet, Eric

2009-01-01

A new fabrication method to produce homogeneously fluorescent nanodiamonds with high yields is described. The powder obtained by high energy ball milling of fluorescent high pressure, high temperature diamond microcrystals was converted in a pure concentrated aqueous colloidal dispersion of highly crystalline ultrasmall nanoparticles with a mean size less than or equal to 10 nm. The whole fabrication yield of colloidal quasi-spherical nanodiamonds was several orders of magnitude higher than those previously reported starting from microdiamonds. The results open up avenues for the industrial cost-effective production of fluorescent nanodiamonds with well-controlled properties. PMID:19451687

Experimental Study of Thermophysical Properties of Peat Fuel

NASA Astrophysics Data System (ADS)

Mikhailov, A. S.; Piralishvili, Sh. A.; Stepanov, E. G.; Spesivtseva, N. S.

2017-03-01

A study has been made of thermophysical properties of peat pellets of higher-than-average reactivity due to the pretreatment of the raw material. A synchronous differential analysis of the produced pellets was performed to determine the gaseous products of their decomposition by the mass-spectroscopy method. The parameters of the mass loss rate, the heat-release function, the activation energy, the rate constant of the combustion reaction, and the volatile yield were compared to the properties of pellets compressed by the traditional method on a matrix pelletizer. It has been determined that as a result of the peat pretreatment, the yield of volatile components increases and the activation energy of the combustion reaction decreases by 17 and 30% respectively compared with the raw fuel. This determines its prospects for burning in an atomized state at coal-fired thermal electric power plants.

Relative mass distributions of neutron-rich thermally fissile nuclei within a statistical model

NASA Astrophysics Data System (ADS)

Kumar, Bharat; Kannan, M. T. Senthil; Balasubramaniam, M.; Agrawal, B. K.; Patra, S. K.

2017-09-01

We study the binary mass distribution for the recently predicted thermally fissile neutron-rich uranium and thorium nuclei using a statistical model. The level density parameters needed for the study are evaluated from the excitation energies of the temperature-dependent relativistic mean field formalism. The excitation energy and the level density parameter for a given temperature are employed in the convolution integral method to obtain the probability of the particular fragmentation. As representative cases, we present the results for the binary yields of 250U and 254Th. The relative yields are presented for three different temperatures: T =1 , 2, and 3 MeV.

Low-Energy Yield Spectroscopy as a Novel Technique for Determining Band Offsets: Application to the c-Si\\(100\\)/a-Si:H Heterostructure

NASA Astrophysics Data System (ADS)

Sebastiani, M.; di Gaspare, L.; Capellini, G.; Bittencourt, C.; Evangelisti, F.

1995-10-01

We present a new experimental method for determining band lineups at the semiconductor heterojunctions and apply it to the c-Si100/a-Si:H heterostructure. This method uses a modern version of an old spectroscopy: the photoelectric yield spectroscopy excited with photons in the near UV range. It is shown that both substrate and overlayer valence-band tops can be identified in the yield spectrum due to the high escape depth and the high dynamical range of the technique, thus allowing a direct and precise determination of the band lineup. A value of ΔEV = 0.44+/-0.02 eV was found for the valence band discontinuity.

Measurement of Fission Product Yields from Fast-Neutron Fission

NASA Astrophysics Data System (ADS)

Arnold, C. W.; Bond, E. M.; Bredeweg, T. A.; Fowler, M. M.; Moody, W. A.; Rusev, G.; Vieira, D. J.; Wilhelmy, J. B.; Becker, J. A.; Henderson, R.; Kenneally, J.; Macri, R.; McNabb, D.; Ryan, C.; Sheets, S.; Stoyer, M. A.; Tonchev, A. P.; Bhatia, C.; Bhike, M.; Fallin, B.; Gooden, M. E.; Howell, C. R.; Kelley, J. H.; Tornow, W.

2014-09-01

One of the aims of the Stockpile Stewardship Program is a reduction of the uncertainties on fission data used for analyzing nuclear test data [1,2]. Fission products such as 147Nd are convenient for determining fission yields because of their relatively high yield per fission (about 2%) and long half-life (10.98 days). A scientific program for measuring fission product yields from 235U,238U and 239Pu targets as a function of bombarding neutron energy (0.1 to 15 MeV) is currently underway using monoenergetic neutron beams produced at the 10 MV Tandem Accelerator at TUNL. Dual-fission chambers are used to determine the rate of fission in targets during activation. Activated targets are counted in highly shielded HPGe detectors over a period of several weeks to identify decaying fission products. To date, data have been collected at neutron bombarding energies 4.6, 9.0, 14.5 and 14.8 MeV. Experimental methods and data reduction techniques are discussed, and some preliminary results are presented.

A new UK fission yield evaluation UKFY3.7

NASA Astrophysics Data System (ADS)

Mills, Robert William

2017-09-01

The JEFF neutron induced and spontaneous fission product yield evaluation is currently unchanged from JEFF-3.1.1, also known by its UK designation UKFY3.6A. It is based upon experimental data combined with empirically fitted mass, charge and isomeric state models which are then adjusted within the experimental and model uncertainties to conform to the physical constraints of the fission process. A new evaluation has been prepared for JEFF, called UKFY3.7, that incorporates new experimental data and replaces the current empirical models (multi-Gaussian fits of mass distribution and Wahl Zp model for charge distribution combined with parameter extrapolation), with predictions from GEF. The GEF model has the advantage that one set of parameters allows the prediction of many different fissioning nuclides at different excitation energies unlike previous models where each fissioning nuclide at a specific excitation energy had to be fitted individually to the relevant experimental data. The new UKFY3.7 evaluation, submitted for testing as part of JEFF-3.3, is described alongside initial results of testing. In addition, initial ideas for future developments allowing inclusion of new measurements types and changing from any neutron spectrum type to true neutron energy dependence are discussed. Also, a method is proposed to propagate uncertainties of fission product yields based upon the experimental data that underlies the fission yield evaluation. The covariance terms being determined from the evaluated cumulative and independent yields combined with the experimental uncertainties on the cumulative yield measurements.

On the utility of antiprotons as drivers for inertial confinement fusion

NASA Astrophysics Data System (ADS)

Perkins, L. John; Orth, Charles D.; Tabak, Max

2004-10-01

In contrast to the large mass, complexity and recirculating power of conventional drivers for inertial confinement fusion (ICF), antiproton annihilation offers a specific energy of 90 MJ µg-1 and thus a unique form of energy packaging and delivery. In principle, antiproton drivers could provide a profound reduction in system mass for advanced space propulsion by ICF. We examine the physics underlying the use of antiprotons ( \\bar{p} ) to drive various classes of high-yield ICF targets by the methods of volumetric ignition, hotspot ignition and fast ignition. The useable fraction of annihilation deposition energy is determined for both \\bar{p} -driven ablative compression and \\bar{p} -driven fast ignition, in association with zero- and one-dimensional target burn models. Thereby, we deduce scaling laws for the number of injected antiprotons required per capsule, together with timing and focal spot requirements. The kinetic energy of the injected antiproton beam required to penetrate to the desired annihilation point is always small relative to the deposited annihilation energy. We show that heavy metal seeding of the fuel and/or ablator is required to optimize local deposition of annihilation energy and determine that a minimum of ~3 × 1015 injected antiprotons will be required to achieve high yield (several hundred megajoules) in any target configuration. Target gains—i.e. fusion yields divided by the available p- \\bar{p} annihilation energy from the injected antiprotons ( 1.88\\,GeV/\\bar{p} )—range from ~3 for volumetric ignition targets to ~600 for fast ignition targets. Antiproton-driven ICF is a speculative concept, and the handling of antiprotons and their required injection precision—temporally and spatially—will present significant technical challenges. The storage and manipulation of low-energy antiprotons, particularly in the form of antihydrogen, is a science in its infancy and a large scale-up of antiproton production over present supply methods would be required to embark on a serious R&D programme for this application.

Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions.

PubMed

Harris, Frank E

2016-05-28

Hylleraas-CI is a superposition-of-configurations method in which each configuration is constructed from a Slater-type orbital (STO) product to which is appended (linearly) at most one interelectron distance rij. Computations of the kinetic energy for atoms by this method have been difficult due to the lack of formulas expressing these matrix elements for general angular momentum in terms of overlap and potential-energy integrals. It is shown here that a strategic application of angular-momentum theory, including the use of vector spherical harmonics, enables the reduction of all atomic kinetic-energy integrals to overlap and potential-energy matrix elements. The new formulas are validated by showing that they yield correct results for a large number of integrals published by other investigators.

Determining the source characteristics of explosions near the Earth's surface

DOE PAGES

Pasyanos, Michael E.; Ford, Sean R.

2015-04-09

We present a method to determine the source characteristics of explosions near the airearth interface. The technique is an extension of the regional amplitude envelope method and now accounts for the reduction of seismic amplitudes as the depth of the explosion approaches the free surface and less energy is coupled into the ground. We first apply the method to the Humming Roadrunner series of shallow explosions in New Mexico where the yields and depths are known. From these tests, we find an appreciation of knowing the material properties for both source coupling/excitation and the free surface effect. Although there ismore » the expected tradeoff between depth and yield due to coupling effects, the estimated yields are generally close to the known values when the depth is constrained to the free surface. We then apply the method to a regionally recorded explosion in Syria. We estimate an explosive yield less than the 60 tons claimed by sources in the open press. The modifications to the method allow us to apply the technique to new classes of events, but we will need a better understanding of explosion source models and properties of additional geologic materials.« less

Dry column-thermal energy analyzer method for determining N-nitrosopyrrolidine in fried bacon: collaborative study.

PubMed

Fiddler, W; Pensabene, J W; Gates, R A; Phillips, J G

1984-01-01

A dry column method for isolating N-nitrosopyrrolidine (NPYR) from fried, cure-pumped bacon and detection by gas chromatography-thermal energy analyzer (TEA) was studied collaboratively. Testing the results obtained from 11 collaborators for homogeneous variances among samples resulted in splitting the nonzero samples into 2 groups of sample levels, each with similar variances. Outlying results were identified by AOAC-recommended procedures, and laboratories having outliers within a group were excluded. Results from the 9 collaborators remaining in the low group yielded coefficients of variation (CV) of 6.00% and 7.47% for repeatability and reproducibility, respectively, and the 8 collaborators remaining in the high group yielded CV values of 5.64% and 13.72%, respectively. An 85.2% overall average recovery of the N-nitrosoazetidine internal standard was obtained with an average laboratory CV of 10.5%. The method has been adopted official first action as an alternative to the mineral oil distillation-TEA screening procedure.

Dual-fission chamber and neutron beam characterization for fission product yield measurements using monoenergetic neutrons

NASA Astrophysics Data System (ADS)

Bhatia, C.; Fallin, B.; Gooden, M. E.; Howell, C. R.; Kelley, J. H.; Tornow, W.; Arnold, C. W.; Bond, E. M.; Bredeweg, T. A.; Fowler, M. M.; Moody, W. A.; Rundberg, R. S.; Rusev, G.; Vieira, D. J.; Wilhelmy, J. B.; Becker, J. A.; Macri, R.; Ryan, C.; Sheets, S. A.; Stoyer, M. A.; Tonchev, A. P.

2014-09-01

A program has been initiated to measure the energy dependence of selected high-yield fission products used in the analysis of nuclear test data. We present out initial work of neutron activation using a dual-fission chamber with quasi-monoenergetic neutrons and gamma-counting method. Quasi-monoenergetic neutrons of energies from 0.5 to 15 MeV using the TUNL 10 MV FM tandem to provide high-precision and self-consistent measurements of fission product yields (FPY). The final FPY results will be coupled with theoretical analysis to provide a more fundamental understanding of the fission process. To accomplish this goal, we have developed and tested a set of dual-fission ionization chambers to provide an accurate determination of the number of fissions occurring in a thick target located in the middle plane of the chamber assembly. Details of the fission chamber and its performance are presented along with neutron beam production and characterization. Also presented are studies on the background issues associated with room-return and off-energy neutron production. We show that the off-energy neutron contribution can be significant, but correctable, while room-return neutron background levels contribute less than <1% to the fission signal.

Characterization of radiation belt electron energy spectra from CRRES observations

NASA Astrophysics Data System (ADS)

Johnston, W. R.; Lindstrom, C. D.; Ginet, G. P.

2010-12-01

Energetic electrons in the outer radiation belt and the slot region exhibit a wide variety of energy spectral forms, more so than radiation belt protons. We characterize the spatial and temporal dependence of these forms using observations from the CRRES satellite Medium Electron Sensor A (MEA) and High-Energy Electron Fluxmeter (HEEF) instruments, together covering an energy range 0.15-8 MeV. Spectra were classified with two independent methods, data clustering and curve-fitting analyses, in each case defining categories represented by power law, exponential, and bump-on-tail (BOT) or other complex shapes. Both methods yielded similar results, with BOT, exponential, and power law spectra respectively dominating in the slot region, outer belt, and regions just beyond the outer belt. The transition from exponential to power law spectra occurs at higher L for lower magnetic latitude. The location of the transition from exponential to BOT spectra is highly correlated with the location of the plasmapause. In the slot region during the days following storm events, electron spectra were observed to evolve from exponential to BOT yielding differential flux minima at 350-650 keV and maxima at 1.5-2 MeV; such evolution has been attributed to energy-dependent losses from scattering by whistler hiss.

Energetic and environmental assessment of thermochemical and biochemical ways for producing energy from agricultural solid residues: Coffee Cut-Stems case.

PubMed

García, Carlos A; Peña, Álvaro; Betancourt, Ramiro; Cardona, Carlos A

2018-06-15

Forest residues are an important source of biomass. Among these, Coffee Cut-Stems (CCS) are an abundant wood waste in Colombia obtained from coffee crops renovation. However, only low quantities of these residues are used directly in combustion processes for heating and cooking in coffee farms where their energy efficiency is very low. In the present work, an energy and environmental assessment of two bioenergy production processes (ethanol fermentation and gasification) using CCS as raw material was performed. Biomass gasification seems to be the most promising thermochemical method for bioenergy production whereas, ethanol fermentation is a widely studied biochemical method to produce biofuels. Experimental runs of the CCS gasification were carried out and the synthesis gas composition was monitored. Prior to the fermentation process, a treatment of the CCS is required from which sugar content was determined and then, in the fermentation process, the ethanol yield was calculated. Both processes were simulated in order to obtain the mass and energy balance that are used to assess the energy efficiency and the potential environmental impact (PEI). Moderate high energy efficiency and low environmental impacts were obtained from the CCS gasification. In contrast, high environmental impacts in different categories and low energy efficiencies were calculated from the ethanolic fermentation. Biomass gasification seems to be the most promising technology for the use of Coffee Cut-Stems with high energy yields and low environmental issues. Copyright © 2017 Elsevier Ltd. All rights reserved.

Bearing Fault Diagnosis under Variable Speed Using Convolutional Neural Networks and the Stochastic Diagonal Levenberg-Marquardt Algorithm

PubMed Central

Tra, Viet; Kim, Jaeyoung; Kim, Jong-Myon

2017-01-01

This paper presents a novel method for diagnosing incipient bearing defects under variable operating speeds using convolutional neural networks (CNNs) trained via the stochastic diagonal Levenberg-Marquardt (S-DLM) algorithm. The CNNs utilize the spectral energy maps (SEMs) of the acoustic emission (AE) signals as inputs and automatically learn the optimal features, which yield the best discriminative models for diagnosing incipient bearing defects under variable operating speeds. The SEMs are two-dimensional maps that show the distribution of energy across different bands of the AE spectrum. It is hypothesized that the variation of a bearing’s speed would not alter the overall shape of the AE spectrum rather, it may only scale and translate it. Thus, at different speeds, the same defect would yield SEMs that are scaled and shifted versions of each other. This hypothesis is confirmed by the experimental results, where CNNs trained using the S-DLM algorithm yield significantly better diagnostic performance under variable operating speeds compared to existing methods. In this work, the performance of different training algorithms is also evaluated to select the best training algorithm for the CNNs. The proposed method is used to diagnose both single and compound defects at six different operating speeds. PMID:29211025

Improvement of lipid yield from microalgae Spirulina platensis using ultrasound assisted osmotic shock extraction method

NASA Astrophysics Data System (ADS)

Adetya, NP; Hadiyanto, H.

2018-01-01

Microalgae Spirulina sp. has been identified as potential source of natural food supplement and food colorant. The high water content of microalgae (70-90%) causes an obstacle in biomass dehydration which requires large amounts of energy, eventually damaging the lipid in the microalgae. Therefore, the lipid must be extracted by using a suitable method which complies to wet biomass conditions. One of the methods is applying osmotic shock. This study was aimed to investigate the influence of osmotic agent (NaCl) concentration (10-30%) and extraction time (20-50 min) on yield of lipid and also to determine the optimal conditions in the extraction process through response surface methodology. The extraction was conducted at a temperature of 40°C under ultrasound frequency of 40 kHz. The result showed that the optimum yield lipid obtained was 6.39% in 16.98% NaCl concentration for 36 minutes 10 seconds.

Determination of the Effective Detector Area of an Energy-Dispersive X-Ray Spectrometer at the Scanning Electron Microscope Using Experimental and Theoretical X-Ray Emission Yields.

PubMed

Procop, Mathias; Hodoroaba, Vasile-Dan; Terborg, Ralf; Berger, Dirk

2016-12-01

A method is proposed to determine the effective detector area for energy-dispersive X-ray spectrometers (EDS). Nowadays, detectors are available for a wide range of nominal areas ranging from 10 up to 150 mm2. However, it remains in most cases unknown whether this nominal area coincides with the "net active sensor area" that should be given according to the related standard ISO 15632, or with any other area of the detector device. Moreover, the specific geometry of EDS installation may further reduce a given detector area. The proposed method can be applied to most scanning electron microscope/EDS configurations. The basic idea consists in a comparison of the measured count rate with the count rate resulting from known X-ray yields of copper, titanium, or silicon. The method was successfully tested on three detectors with known effective area and applied further to seven spectrometers from different manufacturers. In most cases the method gave an effective area smaller than the area given in the detector description.

Sputtering Erosion in the Ion Thruster

NASA Technical Reports Server (NTRS)

Ray, Pradosh K.; Mantenieks, Maris A. (Technical Monitor)

2000-01-01

During the first phase of this research, the sputtering yields of molybdenum by low energy (100 eV and higher) xenon ions were measured by using the methods of secondary neutral mass spectrometry (SNMS) and Rutherford backscattering spectrometry (RBS). However, the measured sputtering yields were found to be far too low to explain the sputtering erosions observed in the long-duration tests of ion thrusters. The only difference between the sputtering yield measurement experiments and the ion thruster tests was that the later are conducted at high ion fluences. Hence, a study was initiated to investigate if any linkage exists between high ion fluence and an enhanced sputtering yield. The objective of this research is to gain an understanding of the causes of the discrepancies between the sputtering rates of molybdenum grids in an ion thruster and those measured from our experiments. We are developing a molecular dynamics simulation technique for studying low-energy xenon ion interactions with molybdenum. It is difficult to determine collision sequences analytically for primary ions below the 200 eV energy range where the ion energy is too low to be able to employ a random cascade model with confidence and it is too high to have to consider only single collision at or near the surface. At these low energies, the range of primary ions is about 1 to 2 nm from the surface and it takes less than 4 collisions on the average to get an ion to degrade to such an energy that it can no longer migrate. The fine details of atomic motion during the sputtering process are revealed through computer simulation schemes. By using an appropriate interatomic potential, the positions and velocities of the incident ion together with a sufficient number of target atoms are determined in small time steps. Hence, it allows one to study the evolution of damages in the target and its effect on the sputtering yield. We are at the preliminary stages of setting up the simulation program.

Atomistic calculations of dislocation core energy in aluminium

DOE PAGES

Zhou, X. W.; Sills, R. B.; Ward, D. K.; ...

2017-02-16

A robust molecular dynamics simulation method for calculating dislocation core energies has been developed. This method has unique advantages: it does not require artificial boundary conditions, is applicable for mixed dislocations, and can yield highly converged results regardless of the atomistic system size. Utilizing a high-fidelity bond order potential, we have applied this method in aluminium to calculate the dislocation core energy as a function of the angle β between the dislocation line and Burgers vector. These calculations show that, for the face-centred-cubic aluminium explored, the dislocation core energy follows the same functional dependence on β as the dislocation elasticmore » energy: Ec = A·sin 2β + B·cos 2β, and this dependence is independent of temperature between 100 and 300 K. By further analysing the energetics of an extended dislocation core, we elucidate the relationship between the core energy and radius of a perfect versus extended dislocation. With our methodology, the dislocation core energy can be accurately accounted for in models of plastic deformation.« less

Atomistic calculations of dislocation core energy in aluminium

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

Zhou, X. W.; Sills, R. B.; Ward, D. K.

A robust molecular dynamics simulation method for calculating dislocation core energies has been developed. This method has unique advantages: it does not require artificial boundary conditions, is applicable for mixed dislocations, and can yield highly converged results regardless of the atomistic system size. Utilizing a high-fidelity bond order potential, we have applied this method in aluminium to calculate the dislocation core energy as a function of the angle β between the dislocation line and Burgers vector. These calculations show that, for the face-centred-cubic aluminium explored, the dislocation core energy follows the same functional dependence on β as the dislocation elasticmore » energy: Ec = A·sin 2β + B·cos 2β, and this dependence is independent of temperature between 100 and 300 K. By further analysing the energetics of an extended dislocation core, we elucidate the relationship between the core energy and radius of a perfect versus extended dislocation. With our methodology, the dislocation core energy can be accurately accounted for in models of plastic deformation.« less

Representation of the exact relativistic electronic Hamiltonian within the regular approximation

NASA Astrophysics Data System (ADS)

Filatov, Michael; Cremer, Dieter

2003-12-01

The exact relativistic Hamiltonian for electronic states is expanded in terms of energy-independent linear operators within the regular approximation. An effective relativistic Hamiltonian has been obtained, which yields in lowest order directly the infinite-order regular approximation (IORA) rather than the zeroth-order regular approximation method. Further perturbational expansion of the exact relativistic electronic energy utilizing the effective Hamiltonian leads to new methods based on ordinary (IORAn) or double [IORAn(2)] perturbation theory (n: order of expansion), which provide improved energies in atomic calculations. Energies calculated with IORA4 and IORA3(2) are accurate up to c-20. Furthermore, IORA is improved by using the IORA wave function to calculate the Rayleigh quotient, which, if minimized, leads to the exact relativistic energy. The outstanding performance of this new IORA method coined scaled IORA is documented in atomic and molecular calculations.

The energy separation between the classical and nonclassical isomers of protonated acetylene - An extensive study in one- and n-particle space saturation

NASA Technical Reports Server (NTRS)

Lindh, Roland; Rice, Julia E.; Lee, Timothy J.

1991-01-01

The energy separation between the classical and nonclassical forms of protonated acetylene has been reinvestigated in light of the recent experimentally deduced lower bound to this value of 6.0 kcal/mol. The objective of the present study is to use state-of-the-art ab initio quantum mechanical methods to establish this energy difference to within chemical accuracy (i.e., about 1 kcal/mol). The one-particle basis sets include up to g-type functions and the electron correlation methods include single and double excitation coupled-cluster (CCSD), the CCSD(T) extension, multireference configuration interaction, and the averaged coupled-pair functional methods. A correction for zero-point vibrational energies has also been included, yielding a best estimate for the energy difference between the classical and nonclassical forms of 3.7 + or - 1.3 kcal/mol.

Experimental study on secondary electron emission characteristics of Cu

NASA Astrophysics Data System (ADS)

Liu, Shenghua; Liu, Yudong; Wang, Pengcheng; Liu, Weibin; Pei, Guoxi; Zeng, Lei; Sun, Xiaoyang

2018-02-01

Secondary electron emission (SEE) of a surface is the origin of the multipacting effect which could seriously deteriorate beam quality and even perturb the normal operation of particle accelerators. Experimental measurements on secondary electron yield (SEY) for different materials and coatings have been developed in many accelerator laboratories. In fact, the SEY is just one parameter of secondary electron emission characteristics which include spatial and energy distribution of emitted electrons. A novel experimental apparatus was set up in China Spallation Neutron Source, and an innovative method was applied to obtain the whole characteristics of SEE. Taking Cu as the sample, secondary electron yield, its dependence on beam injection angle, and the spatial and energy distribution of secondary electrons were achieved with this measurement device. The method for spatial distribution measurement was first proposed and verified experimentally. This contribution also tries to give all the experimental results a reasonable theoretical analysis and explanation.

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

Petkov, Valeri; Hessel, Colin M.; Ovtchinnikoff, Justine

High-energy synchrotron X-ray diffraction coupled to atomic pair distribution function analysis and computer simulations is used to determine the atomic-scale structure of silicon (Si) nanoparticles obtained by two different synthetic routes. Results show that Si nanoparticles may have significant structural differences depending on the synthesis route and surface chemistry. In this case, one method produced Si nanoparticles that are highly crystalline but surface oxidized, whereas a different method yields organic ligand-passivated nanoparticles without surface oxide but that are structurally distorted at the atomic scale. Particular structural features of the oxide-free Si nanoparticles such as average first coordination numbers, length ofmore » structural coherence, and degree of local distortions are compared to their optical properties such as photoluminescence emission energy, quantum yield, and Raman spectra. A clear structure–properties correlation is observed indicating that the former may need to be taken into account when considering the latter.« less

Analytical Wave Functions for Ultracold Collisions.

NASA Astrophysics Data System (ADS)

Cavagnero, M. J.

1998-05-01

Secular perturbation theory of long-range interactions(M. J. Cavagnero, PRA 50) 2841, (1994). has been generalized to yield accurate wave functions for near threshold processes, including low-energy scattering processes of interest at ultracold temperatures. In particular, solutions of Schrödinger's equation have been obtained for motion in the combined r-6, r-8, and r-10 potentials appropriate for describing an utlracold collision of two neutral ground state atoms. Scattering lengths and effective ranges appropriate to such potentials are readily calculated at distances comparable to the LeRoy radius, where exchange forces can be neglected, thereby eliminating the need to integrate Schrödinger's equation to large internuclear distances. Our method yields accurate base pair solutions well beyond the energy range of effective range theories, making possible the application of multichannel quantum defect theory [MQDT] and R-matrix methods to the study of ultracold collisions.

Electron Emission Properties of Insulator Materials Pertinent to the International Space Station

NASA Technical Reports Server (NTRS)

Thomson, C. D.; Zavyalov, V.; Dennison, J. R.; Corbridge, Jodie

2004-01-01

We present the results of our measurements of the electron emission properties of selected insulating and conducting materials used on the International Space Station (ISS). Utah State University (USU) has performed measurements of the electron-, ion-, and photon-induced electron emission properties of conductors for a few years, and has recently extended our capabilities to measure electron yields of insulators, allowing us to significantly expand current spacecraft material charging databases. These ISS materials data are used here to illustrate our various insulator measurement techniques that include: i) Studies of electron-induced secondary and backscattered electron yield curves using pulsed, low current electron beams to minimize deleterious affects of insulator charging. ii) Comparison of several methods used to determine the insulator 1st and 2nd crossover energies. These incident electron energies induce unity total yield at the transition between yields greater than and less than one with either negative or positive charging, respectively. The crossover energies are very important in determining both the polarity and magnitude of spacecraft surface potentials. iii) Evolution of electron emission energy spectra as a function of insulator charging used to determine the surface potential of insulators. iv) Surface potential evolution as a function of pulsed-electron fluence to determine how quickly insulators charge, and how this can affect subsequent electron yields. v) Critical incident electron energies resulting in electrical breakdown of insulator materials and the effect of breakdown on subsequent emission, charging and conduction. vi) Charge-neutralization techniques such as low-energy electron flooding and UV light irradiation to dissipate both positive and negative surface potentials during yield measurements. Specific ISS materials being tested at USU include chromic and sulfuric anodized aluminum, RTV-silicone solar array adhesives, solar cell cover glasses, Kapton, and gold. Further details of the USU testing facilities, the instrumentation used for insulator measurements, and the NASA/SEE Charge Collector materials database are provided in other Spacecraft Charging Conference presentations (Dennison, 2003b). The work presented was supported in part by the NASA Space Environments and Effects (SEE) Program, the Boeing Corporation, and a NASA Graduate Fellowship. Samples were supplied by Boeing, the Environmental Effects Group at Marshall Space Flight Center, and Sheldahl, Inc.

In-situ determination of energy species yields of intense particle beams

DOEpatents

Kugel, Henry W.; Kaita, Robert

1987-03-03

An arrangement is provided for the in-situ determination of energy species yields of intense particle beams. The beam is directed onto a target surface of known composition, such that Rutherford backscattering of the beam occurs. The yield-energy characteristic response of the beam to backscattering from the target is analyzed using Rutherford backscattering techniques to determine the yields of energy species components of the beam.

In-situ determination of energy species yields of intense particle beams

DOEpatents

Kugel, Henry W.; Kaita, Robert

1987-01-01

An arrangement is provided for the in-situ determination of energy species yields of intense particle beams. The beam is directed onto a target surface of known composition, such that Rutherford backscattering of the beam occurs. The yield-energy characteristic response of the beam to backscattering from the target is analyzed using Rutherford backscattering techniques to determine the yields of energy species components of the beam.

Kinetics of coffee industrial residue pyrolysis using distributed activation energy model and components separation of bio-oil by sequencing temperature-raising pyrolysis.

PubMed

Chen, Nanwei; Ren, Jie; Ye, Ziwei; Xu, Qizhi; Liu, Jingyong; Sun, Shuiyu

2016-12-01

This study was carried out to investigate the kinetics of coffee industrial residue (CIR) pyrolysis, the effect of pyrolysis factors on yield of bio-oil component and components separation of bio-oil. The kinetics of CIR pyrolysis was analyzed using distributed activation energy model (DAEM), based on the experiments in thermogravimetric analyzer (TGA), and it indicated that the average of activation energy (E) is 187.86kJ·mol -1 . The bio-oils were prepared from CIR pyrolysis in vacuum tube furnace, and its components were determined by gas chromatography/mass spectrometry (GC-MS). Among pyrolysis factors, pyrolysis temperature is the most influential factor on components yield of bio-oil, directly concerned with the volatilization and yield of components (palmitic acid, linoleic acid, oleic acid, octadecanoic acid and caffeine). Furthermore, a new method (sequencing temperature-raising pyrolysis) was put forward and applied to the components separation of bio-oil. Based on experiments, a solution of components separation of bio-oil was come out. Copyright © 2016 Elsevier Ltd. All rights reserved.

The unitary convolution approximation for heavy ions

NASA Astrophysics Data System (ADS)

Grande, P. L.; Schiwietz, G.

2002-10-01

The convolution approximation for the impact-parameter dependent energy loss is reviewed with emphasis on the determination of the stopping force for heavy projectiles. In this method, the energy loss in different impact-parameter regions is well determined and interpolated smoothly. The physical inputs of the model are the projectile-screening function (in the case of dressed ions), the electron density and oscillators strengths of the target atoms. Moreover, the convolution approximation, in the perturbative mode (called PCA), yields remarkable agreement with full semi-classical-approximation (SCA) results for bare as well as for screened ions at all impact parameters. In the unitary mode (called UCA), the method contains some higher-order effects (yielding in some cases rather good agreement with full coupled-channel calculations) and approaches the classical regime similar as the Bohr model for large perturbations ( Z/ v≫1). The results are then used to compare with experimental values of the non-equilibrium stopping force as a function of the projectile charge as well as with the equilibrium energy loss under non-aligned and channeling conditions.

Metabolic engineering of biomass for high energy density: oilseed-like triacylglycerol yields from plant leaves

PubMed Central

Vanhercke, Thomas; El Tahchy, Anna; Liu, Qing; Zhou, Xue-Rong; Shrestha, Pushkar; Divi, Uday K; Ral, Jean-Philippe; Mansour, Maged P; Nichols, Peter D; James, Christopher N; Horn, Patrick J; Chapman, Kent D; Beaudoin, Frederic; Ruiz-López, Noemi; Larkin, Philip J; de Feyter, Robert C; Singh, Surinder P; Petrie, James R

2014-01-01

High biomass crops have recently attracted significant attention as an alternative platform for the renewable production of high energy storage lipids such as triacylglycerol (TAG). While TAG typically accumulates in seeds as storage compounds fuelling subsequent germination, levels in vegetative tissues are generally low. Here, we report the accumulation of more than 15% TAG (17.7% total lipids) by dry weight in Nicotiana tabacum (tobacco) leaves by the co-expression of three genes involved in different aspects of TAG production without severely impacting plant development. These yields far exceed the levels found in wild-type leaf tissue as well as previously reported engineered TAG yields in vegetative tissues of Arabidopsis thaliana and N. tabacum. When translated to a high biomass crop, the current levels would translate to an oil yield per hectare that exceeds those of most cultivated oilseed crops. Confocal fluorescence microscopy and mass spectrometry imaging confirmed the accumulation of TAG within leaf mesophyll cells. In addition, we explored the applicability of several existing oil-processing methods using fresh leaf tissue. Our results demonstrate the technical feasibility of a vegetative plant oil production platform and provide for a step change in the bioenergy landscape, opening new prospects for sustainable food, high energy forage, biofuel and biomaterial applications. PMID:24151938

Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions

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

Harris, Frank E., E-mail: harris@qtp.ufl.edu

Hylleraas-CI is a superposition-of-configurations method in which each configuration is constructed from a Slater-type orbital (STO) product to which is appended (linearly) at most one interelectron distance r{sub ij}. Computations of the kinetic energy for atoms by this method have been difficult due to the lack of formulas expressing these matrix elements for general angular momentum in terms of overlap and potential-energy integrals. It is shown here that a strategic application of angular-momentum theory, including the use of vector spherical harmonics, enables the reduction of all atomic kinetic-energy integrals to overlap and potential-energy matrix elements. The new formulas are validatedmore » by showing that they yield correct results for a large number of integrals published by other investigators.« less

Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation

NASA Astrophysics Data System (ADS)

Garrido Torres, José A.; Ramberger, Benjamin; Früchtl, Herbert A.; Schaub, Renald; Kresse, Georg

2017-11-01

The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% for both coinage and reactive metals. The results are also compared with more approximate methods, including van der Waals density functional theory (DFT), as well as dispersion-corrected DFT functionals. Although dispersion-corrected DFT can yield accurate results, for instance, on coinage metals, the adsorption energies are clearly overestimated on more reactive transition metals. Furthermore, coverage dependent adsorption energies are well described by the RPA. This shows that for the description of aromatic molecules on metal surfaces further improvements in density functionals are necessary, or more involved many-body methods such as the RPA are required.

Microwave Energy Increases Fatty Acid Methyl Ester Yield in Human Whole Blood Due to Increased Sphingomyelin Transesterification.

PubMed

Metherel, Adam H; Aristizabal Henao, Juan J; Ciobanu, Flaviu; Taha, Ameer Y; Stark, Ken D

2015-09-01

Dried blood spots (DBS) by fingertip prick collection for fatty acid profiling are becoming increasingly popular due to ease of collection, minimal invasiveness and its amenability to high-throughput analyses. Herein, we assess a microwave-assisted direct transesterification method for the production of fatty acid methyl esters (FAME) from DBS. Technical replicates of human whole blood were collected and 25-μL aliquots were applied to chromatography strips prior to analysis by a standard 3-h transesterification method or microwave-assisted direct transesterification method under various power (variable vs constant), time (1-5 min) and reagent (1-10% H2SO4 in methanol) conditions. In addition, a standard method was compared to a 5-min, 30-W power microwave in 1% H2SO4 method for FAME yield from whole blood sphingomyelin, and sphingomyelin standards alone and spiked in whole blood. Microwave-assisted direct transesterification yielded no significant differences in both quantitative (nmol/100 µL) and qualitative (mol%) fatty acid assessments after as little as 1.5- and 1-min reaction times, respectively, using the variable power method and 5% H2SO4 in methanol. However, 30-W power for 5 min increased total FAME yield of the technical replicates by 14%. This increase appears largely due to higher sphingomyelin-derived FAME yield of up to 109 and 399% compared to the standard method when determined from whole blood or pure standards, respectively. In conclusion, microwave-assisted direct transesterification of DBS achieved in as little as 1-min, and 5-min reaction times increase total fatty acids primarily by significantly improving sphingomyelin-derived fatty acid yield.

Generation of the neutron response function of an NE213 scintillator for fusion applications

NASA Astrophysics Data System (ADS)

Binda, F.; Eriksson, J.; Ericsson, G.; Hellesen, C.; Conroy, S.; Nocente, M.; Sundén, E. Andersson; JET Contributors

2017-09-01

In this work we present a method to evaluate the neutron response function of an NE213 liquid scintillator. This method is particularly useful when the proton light yield function of the detector has not been measured, since it is based on a proton light yield function taken from literature, MCNPX simulations, measurements of gamma-rays from a calibration source and measurements of neutrons from fusion experiments with ohmic plasmas. The inclusion of the latter improves the description of the proton light yield function in the energy range of interest (around 2.46 MeV). We apply this method to an NE213 detector installed at JET, inside the radiation shielding of the magnetic proton recoil (MPRu) spectrometer, and present the results from the calibration along with some examples of application of the response function to perform neutron emission spectroscopy (NES) of fusion plasmas. We also investigate how the choice of the proton light yield function affects the NES analysis, finding that the result does not change significantly. This points to the fact that the method for the evaluation of the neutron response function is robust and gives reliable results.

Plans for wind energy system simulation

NASA Technical Reports Server (NTRS)

Dreier, M. E.

1978-01-01

A digital computer code and a special purpose hybrid computer, were introduced. The digital computer program, the Root Perturbation Method or RPM, is an implementation of the classic floquet procedure which circumvents numerical problems associated with the extraction of Floquet roots. The hybrid computer, the Wind Energy System Time domain simulator (WEST), yields real time loads and deformation information essential to design and system stability investigations.

Performance-based plastic design of earthquake resistant reinforced concrete moment frames

NASA Astrophysics Data System (ADS)

Liao, Wen-Cheng

Performance-Based Plastic Design (PBPD) method has been recently developed to achieve enhanced performance of earthquake resistant structures. The design concept uses pre-selected target drift and yield mechanism as performance criteria. The design base shear for selected hazard level is determined by equating the work needed to push the structure monotonically up to the target drift to the corresponding energy demand of an equivalent SDOF oscillator. This study presents development of the PBPD approach as applied to reinforced concrete special moment frame (RC SMF) structures. RC structures present special challenge because of their complex and degrading ("pinched") hysteretic behavior. In order to account for the degrading hysteretic behavior the 1-EMA 440 C2 factor approach was used in the process of determining the design base shear. Four baseline RC SMF (4, 8, 12 and 20-story) as used in the FEMA P695 were selected for this study. Those frames were redesigned by the PBPD approach. The baseline frames and the PBPD frames were subjected to extensive inelastic pushover and time-history analyses. The PBPD frames showed much improved response meeting all desired performance objectives, including the intended yield mechanisms and the target drifts. On the contrary, the baseline frames experienced large story drifts due to flexural yielding of the columns. The work-energy equation to determine design base shear can also be used to estimate seismic demands, called the energy spectrum method. In this approach the skeleton force-displacement (capacity) curve of the structure is converted into energy-displacement plot (Ec) which is superimposed over the corresponding energy demand plot ( Ed) for the specified hazard level to determine the expected peak displacement demands. In summary, this study shows that the PBPD approach can be successfully applied to RC moment frame structures as well, and that the responses of the example moment frames were much improved over those of the corresponding baseline frames. In addition, the drift demands of all study frames as computed by the energy spectrum method were in excellent agreement with those obtained from detailed inelastic dynamic analyses.

Accuracy of the energy-corrected sudden (ECS) scaling procedure for rotational excitation of CO by collisions with Ar

NASA Technical Reports Server (NTRS)

Green, S.; Cochrane, D. L.; Truhlar, D. G.

1986-01-01

The utility of the energy-corrected sudden (ECS) scaling method is evaluated on the basis of how accurately it predicts the entire matrix of state-to-state rate constants, when the fundamental rate constants are independently known. It is shown for the case of Ar-CO collisions at 500 K that when a critical impact parameter is about 1.75-2.0 A, the ECS method yields excellent excited state rates on the average and has an rms error of less than 20 percent.

Energy Dependence of Fission Product Yields from 235U, 238U and 239Pu for Incident Neutron Energies Between 0.5 and 14.8 MeV

NASA Astrophysics Data System (ADS)

Gooden, M.; Arnold, C.; Bredeweg, T.; Vieira, D.; Wilhelmy, J.; Tonchev, A.; Stoyer, M.; Bhike, M.; Krishichayan, F.; Tornow, W.; Fowler, M.

2015-10-01

Under a joint collaboration between TUNL-LANL-LLNL, a set of absolute fission product yield measurements has been performed. The energy dependence of a number of cumulative fission product yields (FPY) have been measured using quasi-monoenergetic neutron beams for three actinide targets, 235U, 238U and 239Pu, between 0.5 and 14.8 MeV. The FPYs were measured by a combination of fission counting using specially designed dual-fission chambers and ?-ray counting. Each dual-fission chamber is a back-to-back ionization chamber encasing an activation target in the center with thin deposits of the same target isotope in each chamber. This method allows for the direct measurement of the total number of fissions in the activation target with no reference to the fission cross-section, thus reducing uncertainties. ?-ray counting of the activation target was performed on well-shielded HPGe detectors over a period of 2 months post irradiation to properly identify fission products. Reported are absolute cumulative fission product yields for incident neutron energies of 0.5, 1.37, 2.4, 3.6, 4.6, 5.5, 7.5, 8.9 and 14.8 MeV. These results are compared to previous measurements and theoretical estimates. This work was performed under the auspices of the USDoE by Los Alamos National Security, LLC under Contract DE-AC52-06NA25396.

Multiple collision effects on the antiproton production by high energy proton (100 GeV - 1000 GeV)

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

Takahashi, Hiroshi; Powell, J.

Antiproton production rates which take into account multiple collision are calculated using a simple model. Methods to reduce capture of the produced antiprotons by the target are discussed, including geometry of target and the use of a high intensity laser. Antiproton production increases substantially above 150 GeV proton incident energy. The yield increases almost linearly with incident energy, alleviating space charge problems in the high current accelerator that produces large amounts of antiprotons.

Sulfuric acid-sulfur heat storage cycle

DOEpatents

Norman, John H.

1983-12-20

A method of storing heat is provided utilizing a chemical cycle which interconverts sulfuric acid and sulfur. The method can be used to levelize the energy obtained from intermittent heat sources, such as solar collectors. Dilute sulfuric acid is concentrated by evaporation of water, and the concentrated sulfuric acid is boiled and decomposed using intense heat from the heat source, forming sulfur dioxide and oxygen. The sulfur dioxide is reacted with water in a disproportionation reaction yielding dilute sulfuric acid, which is recycled, and elemental sulfur. The sulfur has substantial potential chemical energy and represents the storage of a significant portion of the energy obtained from the heat source. The sulfur is burned whenever required to release the stored energy. A particularly advantageous use of the heat storage method is in conjunction with a solar-powered facility which uses the Bunsen reaction in a water-splitting process. The energy storage method is used to levelize the availability of solar energy while some of the sulfur dioxide produced in the heat storage reactions is converted to sulfuric acid in the Bunsen reaction.

Anaerobic digestion of spring and winter wheat: Comparison of net energy yields.

PubMed

Rincón, Bárbara; Heaven, Sonia; Salter, Andrew M; Banks, Charles J

2016-10-14

Anaerobic digestion of wheat was investigated under batch conditions. The article compares the potential net energy yield between a winter wheat (sown in the autumn) and a spring wheat (sown in the spring) grown in the same year and harvested at the same growth stage in the same farm. The spring wheat had a slightly higher biochemical methane potential and required lower energy inputs in cultivation, but produced a lower dry biomass yield per hectare, which resulted in winter wheat providing the best overall net energy yield. The difference was small; both varieties gave a good net energy yield. Spring sowing may also offer the opportunity for growing an additional over-winter catch crop for spring harvest, thus increasing the overall biomass yield per hectare, with both crops being potential digester feedstocks.

A stoichiometric calibration method for dual energy computed tomography

NASA Astrophysics Data System (ADS)

Bourque, Alexandra E.; Carrier, Jean-François; Bouchard, Hugo

2014-04-01

The accuracy of radiotherapy dose calculation relies crucially on patient composition data. The computed tomography (CT) calibration methods based on the stoichiometric calibration of Schneider et al (1996 Phys. Med. Biol. 41 111-24) are the most reliable to determine electron density (ED) with commercial single energy CT scanners. Along with the recent developments in dual energy CT (DECT) commercial scanners, several methods were published to determine ED and the effective atomic number (EAN) for polyenergetic beams without the need for CT calibration curves. This paper intends to show that with a rigorous definition of the EAN, the stoichiometric calibration method can be successfully adapted to DECT with significant accuracy improvements with respect to the literature without the need for spectrum measurements or empirical beam hardening corrections. Using a theoretical framework of ICRP human tissue compositions and the XCOM photon cross sections database, the revised stoichiometric calibration method yields Hounsfield unit (HU) predictions within less than ±1.3 HU of the theoretical HU calculated from XCOM data averaged over the spectra used (e.g., 80 kVp, 100 kVp, 140 kVp and 140/Sn kVp). A fit of mean excitation energy (I-value) data as a function of EAN is provided in order to determine the ion stopping power of human tissues from ED-EAN measurements. Analysis of the calibration phantom measurements with the Siemens SOMATOM Definition Flash dual source CT scanner shows that the present formalism yields mean absolute errors of (0.3 ± 0.4)% and (1.6 ± 2.0)% on ED and EAN, respectively. For ion therapy, the mean absolute errors for calibrated I-values and proton stopping powers (216 MeV) are (4.1 ± 2.7)% and (0.5 ± 0.4)%, respectively. In all clinical situations studied, the uncertainties in ion ranges in water for therapeutic energies are found to be less than 1.3 mm, 0.7 mm and 0.5 mm for protons, helium and carbon ions respectively, using a generic reconstruction algorithm (filtered back projection). With a more advanced method (sinogram affirmed iterative technique), the values become 1.0 mm, 0.5 mm and 0.4 mm for protons, helium and carbon ions, respectively. These results allow one to conclude that the present adaptation of the stoichiometric calibration yields a highly accurate method for characterizing tissue with DECT for ion beam therapy and potentially for photon beam therapy.

Climate driven crop planting date in the ACME Land Model (ALM): Impacts on productivity and yield

NASA Astrophysics Data System (ADS)

Drewniak, B.

2017-12-01

Climate is one of the key drivers of crop suitability and productivity in a region. The influence of climate and weather on the growing season determine the amount of time crops spend in each growth phase, which in turn impacts productivity and, more importantly, yields. Planting date can have a strong influence on yields with earlier planting generally resulting in higher yields, a sensitivity that is also present in some crop models. Furthermore, planting date is already changing and may continue, especially if longer growing seasons caused by future climate change drive early (or late) planting decisions. Crop models need an accurate method to predict plant date to allow these models to: 1) capture changes in crop management to adapt to climate change, 2) accurately model the timing of crop phenology, and 3) improve crop simulated influences on carbon, nutrient, energy, and water cycles. Previous studies have used climate as a predictor for planting date. Climate as a plant date predictor has more advantages than fixed plant dates. For example, crop expansion and other changes in land use (e.g., due to changing temperature conditions), can be accommodated without additional model inputs. As such, a new methodology to implement a predictive planting date based on climate inputs is added to the Accelerated Climate Model for Energy (ACME) Land Model (ALM). The model considers two main sources of climate data important for planting: precipitation and temperature. This method expands the current temperature threshold planting trigger and improves the estimated plant date in ALM. Furthermore, the precipitation metric for planting, which synchronizes the crop growing season with the wettest months, allows tropical crops to be introduced to the model. This presentation will demonstrate how the improved model enhances the ability of ALM to capture planting date compared with observations. More importantly, the impact of changing the planting date and introducing tropical crops will be explored. Those impacts include discussions on productivity, yield, and influences on carbon and energy fluxes.

Energy Dependence of Fission Product Yields from 235U, 238U and 239Pu for Incident Neutron Energies Between 0.5 and 14.8 MeV

NASA Astrophysics Data System (ADS)

Gooden, Matthew; Bredeweg, Todd; Fowler, Malcolm; Vieira, David; Wilhelmy, Jerry; Tonchev, Anton; Stoyer, Mark; Bhike, Megha; Finch, Sean; Krishichayan, Fnu; Tornow, Werner

2017-09-01

The energy dependence of a number of cumulative fission product yields (FPY) have been measured using quasi- monoenergetic neutron beams for three actinide targets, 235U, 238U and 239Pu, between 0.5 and 14.8 MeV. The FPYs were measured by a combi- nation of fission counting using specially designed dual-fission chambers and -ray counting. Each dual-fission chamber is a back-to-back ioniza- tion chamber encasing an activation target in the center with thin de- posits of the same target isotope in each chamber. This method allows for the direct measurement of the total number of fissions in the activa- tion target with no reference to the fission cross-section, thus reducing uncertainties. γ-ray counting of the activation target was performed on well-shielded HPGe detectors over a period of 2 months post irradiation to properly identify fission products. Reported are absolute cumulative fission product yields for incident neutron energies of 0.5, 1.37, 2.4, 3.6, 4.6 and 14.8 MeV. New data in the second chance fission region of 5.5 - 9 MeV are included. Work performed for the U.S. Department of Energy by Los Alamos National Security, LLC under Contract DE-AC52-06NA25396.

Spallation of Cu by 500- and 1570-MeV. pi. /sup -/

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

Haustein, P.E.; Ruth, T.J.

1978-11-01

Relative yields of 36 products extending from /sup 7/Be to /sup 65/Zn have been measured for the interaction of 500- and 1570-MeV negative pions with Cu. These results are compared with calculations from the ISOBAR model, with earlier studies of Cu spallation with lower (resonance) energy pions, energetic protons, and heavy ions. Relative yield patterns at both ..pi../sup -/ energies show only slight differences when compared to spallation by protons of comparable energy. Calculations from the ISOBAR model adequately reproduce the shapes of the mass yield and charge yield of the experimental data for 500-MeV ..pi../sup -/. The calculation, however,more » overestimates the yield of neutron-rich isotopes from deep spallation. At the 1570-MeV ..pi../sup -/ energy the yield patterns, charge-dispersion, and mass-yield curves are nearly identical to those for 2-GeV proton spallation. These results suggest that pion-nucleon resonance effects probably decrease at higher energies and that limiting fragmentation and factorization concepts may be applied to understanding high-energy pion spallation.« less

Strontium and barium iodide high light yield scintillators

NASA Astrophysics Data System (ADS)

Cherepy, Nerine J.; Hull, Giulia; Drobshoff, Alexander D.; Payne, Stephen A.; van Loef, Edgar; Wilson, Cody M.; Shah, Kanai S.; Roy, Utpal N.; Burger, Arnold; Boatner, Lynn A.; Choong, Woon-Seng; Moses, William W.

2008-02-01

Europium-doped strontium and barium iodide are found to be readily growable by the Bridgman method and to produce high scintillation light yields. SrI2(Eu ) emits into the Eu2+ band, centered at 435nm, with a decay time of 1.2μs and a light yield of ˜90000photons/MeV. It offers energy resolution better than 4% full width at half maximum at 662keV, and exhibits excellent light yield proportionality. BaI2(Eu ) produces >30000photons/MeV into the Eu2+ band at 420nm (<1μs decay). An additional broad impurity-mediated recombination band is present at 550nm (>3μs decay), unless high-purity feedstock is used.

A method to calculate fission-fragment yields Y(Z,N) versus proton and neutron number in the Brownian shape-motion model

DOE PAGES

Moller, Peter; Ichikawa, Takatoshi

2015-12-23

In this study, we propose a method to calculate the two-dimensional (2D) fission-fragment yield Y(Z,N) versus both proton and neutron number, with inclusion of odd-even staggering effects in both variables. The approach is to use the Brownian shape-motion on a macroscopic-microscopic potential-energy surface which, for a particular compound system is calculated versus four shape variables: elongation (quadrupole moment Q 2), neck d, left nascent fragment spheroidal deformation ϵ f1, right nascent fragment deformation ϵ f2 and two asymmetry variables, namely proton and neutron numbers in each of the two fragments. The extension of previous models 1) introduces a method tomore » calculate this generalized potential-energy function and 2) allows the correlated transfer of nucleon pairs in one step, in addition to sequential transfer. In the previous version the potential energy was calculated as a function of Z and N of the compound system and its shape, including the asymmetry of the shape. We outline here how to generalize the model from the “compound-system” model to a model where the emerging fragment proton and neutron numbers also enter, over and above the compound system composition.« less

Efficient light emission from inorganic and organic semiconductor hybrid structures by energy-level tuning

PubMed Central

Schlesinger, R.; Bianchi, F.; Blumstengel, S.; Christodoulou, C.; Ovsyannikov, R.; Kobin, B.; Moudgil, K.; Barlow, S.; Hecht, S.; Marder, S.R.; Henneberger, F.; Koch, N.

2015-01-01

The fundamental limits of inorganic semiconductors for light emitting applications, such as holographic displays, biomedical imaging and ultrafast data processing and communication, might be overcome by hybridization with their organic counterparts, which feature enhanced frequency response and colour range. Innovative hybrid inorganic/organic structures exploit efficient electrical injection and high excitation density of inorganic semiconductors and subsequent energy transfer to the organic semiconductor, provided that the radiative emission yield is high. An inherent obstacle to that end is the unfavourable energy level offset at hybrid inorganic/organic structures, which rather facilitates charge transfer that quenches light emission. Here, we introduce a technologically relevant method to optimize the hybrid structure's energy levels, here comprising ZnO and a tailored ladder-type oligophenylene. The ZnO work function is substantially lowered with an organometallic donor monolayer, aligning the frontier levels of the inorganic and organic semiconductors. This increases the hybrid structure's radiative emission yield sevenfold, validating the relevance of our approach. PMID:25872919

Efficient light emission from inorganic and organic semiconductor hybrid structures by energy-level tuning.

PubMed

Schlesinger, R; Bianchi, F; Blumstengel, S; Christodoulou, C; Ovsyannikov, R; Kobin, B; Moudgil, K; Barlow, S; Hecht, S; Marder, S R; Henneberger, F; Koch, N

2015-04-15

The fundamental limits of inorganic semiconductors for light emitting applications, such as holographic displays, biomedical imaging and ultrafast data processing and communication, might be overcome by hybridization with their organic counterparts, which feature enhanced frequency response and colour range. Innovative hybrid inorganic/organic structures exploit efficient electrical injection and high excitation density of inorganic semiconductors and subsequent energy transfer to the organic semiconductor, provided that the radiative emission yield is high. An inherent obstacle to that end is the unfavourable energy level offset at hybrid inorganic/organic structures, which rather facilitates charge transfer that quenches light emission. Here, we introduce a technologically relevant method to optimize the hybrid structure's energy levels, here comprising ZnO and a tailored ladder-type oligophenylene. The ZnO work function is substantially lowered with an organometallic donor monolayer, aligning the frontier levels of the inorganic and organic semiconductors. This increases the hybrid structure's radiative emission yield sevenfold, validating the relevance of our approach.

Optical reaction cell and light source for ›18F! fluoride radiotracer synthesis

DOEpatents

Ferrieri, Richard A.; Schlyer, David; Becker, Richard J.

1998-09-15

Apparatus for performing organic synthetic reactions, particularly no-carrier-added nucleophilic radiofluorination reactions for PET radiotracer production. The apparatus includes an optical reaction cell and a source of broadband infrared radiant energy, which permits direct coupling of the emitted radiant energy with the reaction medium to heat the reaction medium. Preferably, the apparatus includes means for focusing the emitted radiant energy into the reaction cell, and the reaction cell itself is preferably configured to reflect transmitted radiant energy back into the reaction medium to further improve the efficiency of the apparatus. The apparatus is well suited to the production of high-yield syntheses of 2-›.sup.18 F!fluoro-2-deoxy-D-glucose. Also provided is a method for performing organic synthetic reactions, including the manufacture of ›.sup.18 F!-labeled compounds useful as PET radiotracers, and particularly for the preparation of 2-›.sup.18 F!fluoro-2-deoxy-D-glucose in higher yields than previously possible.

Optical reaction cell and light source for [18F] fluoride radiotracer synthesis

DOEpatents

Ferrieri, R.A.; Schlyer, D.; Becker, R.J.

1998-09-15

An apparatus is disclosed for performing organic synthetic reactions, particularly no-carrier-added nucleophilic radiofluorination reactions for PET radiotracer production. The apparatus includes an optical reaction cell and a source of broadband infrared radiant energy, which permits direct coupling of the emitted radiant energy with the reaction medium to heat the reaction medium. Preferably, the apparatus includes means for focusing the emitted radiant energy into the reaction cell, and the reaction cell itself is preferably configured to reflect transmitted radiant energy back into the reaction medium to further improve the efficiency of the apparatus. The apparatus is well suited to the production of high-yield syntheses of 2-[{sup 18}F]fluoro-2-deoxy-Dglucose. Also provided is a method for performing organic synthetic reactions, including the manufacture of [{sup 18}F]-labeled compounds useful as PET radiotracers, and particularly for the preparation of 2-[{sup 18}F]fluoro-2-deoxy-D-glucose in higher yields than previously possible. 4 figs.

Fuel gain exceeding unity in an inertially confined fusion implosion.

PubMed

Hurricane, O A; Callahan, D A; Casey, D T; Celliers, P M; Cerjan, C; Dewald, E L; Dittrich, T R; Döppner, T; Hinkel, D E; Berzak Hopkins, L F; Kline, J L; Le Pape, S; Ma, T; MacPhee, A G; Milovich, J L; Pak, A; Park, H-S; Patel, P K; Remington, B A; Salmonson, J D; Springer, P T; Tommasini, R

2014-02-20

Ignition is needed to make fusion energy a viable alternative energy source, but has yet to be achieved. A key step on the way to ignition is to have the energy generated through fusion reactions in an inertially confined fusion plasma exceed the amount of energy deposited into the deuterium-tritium fusion fuel and hotspot during the implosion process, resulting in a fuel gain greater than unity. Here we report the achievement of fusion fuel gains exceeding unity on the US National Ignition Facility using a 'high-foot' implosion method, which is a manipulation of the laser pulse shape in a way that reduces instability in the implosion. These experiments show an order-of-magnitude improvement in yield performance over past deuterium-tritium implosion experiments. We also see a significant contribution to the yield from α-particle self-heating and evidence for the 'bootstrapping' required to accelerate the deuterium-tritium fusion burn to eventually 'run away' and ignite.

Sputtering of cobalt and chromium by argon and xenon ions near the threshold energy region

NASA Technical Reports Server (NTRS)

Handoo, A. K.; Ray, P. K.

1993-01-01

Sputtering yields of cobalt and chromium by argon and xenon ions with energies below 50 eV are reported. The targets were electroplated on copper substrates. Measurable sputtering yields were obtained from cobalt with ion energies as low as 10 eV. The ion beams were produced by an ion gun. A radioactive tracer technique was used for the quantitative measurement of the sputtering yield. Co-57 and Cr-51 were used as tracers. The yield-energy curves are observed to be concave, which brings into question the practice of finding threshold energies by linear extrapolation.

High energy primary knock-on process in metal deuterium systems initiated by bombardment with noble gas ions

NASA Astrophysics Data System (ADS)

Gann, V. V.; Tolstolutskaya, G. D.

2008-08-01

An experimental study confirms the possibility of nuclear fusion reactions initiating in metal-deuterium targets by bombarding them with ions that are not the reagents of the fusion reaction, in particular, with noble gas ions. The yields of (d,d) and (d,t) reactions were measured as functions of energy (0.4-3.2 MeV) and mass of incident ions (He +, Ne +, Ar +, Kr + and Xe +). Irradiation by heavy ions produced a number of energetic deuterium atoms in the deuteride and deuterium + tritium metal targets. At ion energies of ˜0.1-1 MeV the d-d reaction yields are relatively high. A model of nuclear fusion reaction cross-sections in atomic collision cascades initiated by noble gas ion beam in metal-deuterium target is developed. The method for calculation tritium or deuterium recoil fluxes and the yield of d-d fusion reaction in subsequent collisions was proposed. It was shown that D(d,p)t and D(t,n) 4He reactions mainly occur in energy region of the recoiled D-atom from 10 keV to 250 keV. The calculated probabilities of d-d and d-t fusion reactions were found to be in a good agreement with the experimental data.

Electron emission from condensed phase material induced by fast protons.

PubMed

Shinpaugh, J L; McLawhorn, R A; McLawhorn, S L; Carnes, K D; Dingfelder, M; Travia, A; Toburen, L H

2011-02-01

Monte Carlo track simulation has become an important tool in radiobiology. Monte Carlo transport codes commonly rely on elastic and inelastic electron scattering cross sections determined using theoretical methods supplemented with gas-phase data; experimental condensed phase data are often unavailable or infeasible. The largest uncertainties in the theoretical methods exist for low-energy electrons, which are important for simulating electron track ends. To test the reliability of these codes to deal with low-energy electron transport, yields of low-energy secondary electrons ejected from thin foils have been measured following passage of fast protons. Fast ions, where interaction cross sections are well known, provide the initial spectrum of low-energy electrons that subsequently undergo elastic and inelastic scattering in the material before exiting the foil surface and being detected. These data, measured as a function of the energy and angle of the emerging electrons, can provide tests of the physics of electron transport. Initial measurements from amorphous solid water frozen to a copper substrate indicated substantial disagreement with MC simulation, although questions remained because of target charging. More recent studies, using different freezing techniques, do not exhibit charging, but confirm the disagreement seen earlier between theory and experiment. One now has additional data on the absolute differential electron yields from copper, aluminum and gold, as well as for thin films of frozen hydrocarbons. Representative data are presented.

Electron emission from condensed phase material induced by fast protons†

PubMed Central

Shinpaugh, J. L.; McLawhorn, R. A.; McLawhorn, S. L.; Carnes, K. D.; Dingfelder, M.; Travia, A.; Toburen, L. H.

2011-01-01

Monte Carlo track simulation has become an important tool in radiobiology. Monte Carlo transport codes commonly rely on elastic and inelastic electron scattering cross sections determined using theoretical methods supplemented with gas-phase data; experimental condensed phase data are often unavailable or infeasible. The largest uncertainties in the theoretical methods exist for low-energy electrons, which are important for simulating electron track ends. To test the reliability of these codes to deal with low-energy electron transport, yields of low-energy secondary electrons ejected from thin foils have been measured following passage of fast protons. Fast ions, where interaction cross sections are well known, provide the initial spectrum of low-energy electrons that subsequently undergo elastic and inelastic scattering in the material before exiting the foil surface and being detected. These data, measured as a function of the energy and angle of the emerging electrons, can provide tests of the physics of electron transport. Initial measurements from amorphous solid water frozen to a copper substrate indicated substantial disagreement with MC simulation, although questions remained because of target charging. More recent studies, using different freezing techniques, do not exhibit charging, but confirm the disagreement seen earlier between theory and experiment. One now has additional data on the absolute differential electron yields from copper, aluminum and gold, as well as for thin films of frozen hydrocarbons. Representative data are presented. PMID:21183539

Modelling impacts of second generation bioenergy production on Ecosystem Services in Europe

NASA Astrophysics Data System (ADS)

Henner, D. N.; Smith, P.; Davies, C.; McNamara, N. P.

2016-12-01

Bioenergy crops are an important source of renewable energy and likely to play a major role in transitioning to a lower CO2 energy system. There is, however, uncertainty about the impacts of the growth of bioenergy crops on broader sustainability encompassed by ecosystem services, further enhanced by ongoing climate change. The goal of this project is to develop a comprehensive model that covers ecosystem services at a continental scale including biodiversity and pollination, water and air security, erosion control and soil security, GHG emissions, soil C and cultural services like tourism value. The technical distribution potential and likely yield of second generation energy crops, such as Miscanthus, Short Rotation Coppice (SRC; willow and poplar) was modelled using ECOSSE, DayCent, SalixFor and MiscanFor models. In addition, methods like water footprint tools, tourism value maps and ecosystem valuation tools and models are utilised. We will present results for synergies and trade-offs between land use change and ecosystem services, impact on food security and land management. Further, we will show modelled yield maps for different cultivars of Miscanthus, willow and poplar in Europe and constraint/opportunity maps based on projected yield and other factors e.g. total economic value, technical potential, current land use, climate change and trade-offs and synergies. It will be essential to include multiple ecosystem services when assessing the potential for bioenergy production/expansion that does not impact other land uses or provisioning services. Considering that the soil GHG balance is dominated by change in soil organic carbon (SOC) and the difference among Miscanthus and SRC is largely determined by yield, an important target for management of perennial energy crops is to achieve the best possible yield using the most appropriate energy crop and cultivar for the local situation. This research could inform future policy decisions on bioenergy crops in Europe.

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

Meierbachtol, K.; Tovesson, F.; Shields, D.

We developed the SPectrometer for Ion DEtermination in fission Research (SPIDER) for measuring mass yield distributions of fission products from spontaneous and neutron-induced fission. The 2E–2v method of measuring the kinetic energy (E) and velocity (v) of both outgoing fission products has been utilized, with the goal of measuring the mass of the fission products with an average resolution of 1 atomic mass unit (amu). Moreover, the SPIDER instrument, consisting of detector components for time-of-flight, trajectory, and energy measurements, has been assembled and tested using 229Th and 252Cf radioactive decay sources. For commissioning, the fully assembled system measured fission productsmore » from spontaneous fission of 252Cf. Individual measurement resolutions were met for time-of-flight (250 ps FWHM), spacial resolution (2 mm FHWM), and energy (92 keV FWHM for 8.376 MeV). Finally, these mass yield results measured from 252Cf spontaneous fission products are reported from an E–v measurement.« less

High-resolution comparative modeling with RosettaCM.

PubMed

Song, Yifan; DiMaio, Frank; Wang, Ray Yu-Ruei; Kim, David; Miles, Chris; Brunette, Tj; Thompson, James; Baker, David

2013-10-08

We describe an improved method for comparative modeling, RosettaCM, which optimizes a physically realistic all-atom energy function over the conformational space defined by homologous structures. Given a set of sequence alignments, RosettaCM assembles topologies by recombining aligned segments in Cartesian space and building unaligned regions de novo in torsion space. The junctions between segments are regularized using a loop closure method combining fragment superposition with gradient-based minimization. The energies of the resulting models are optimized by all-atom refinement, and the most representative low-energy model is selected. The CASP10 experiment suggests that RosettaCM yields models with more accurate side-chain and backbone conformations than other methods when the sequence identity to the templates is greater than ∼15%. Copyright © 2013 Elsevier Ltd. All rights reserved.

Electrical screening procedure for solid ionic conductors

NASA Technical Reports Server (NTRS)

Kautz, H. E.; Singer, J.; Fielder, W. L.; Fordyce, J. S.

1973-01-01

An electrical screening method has been developed for preliminary evaluation of polycrystalline specimens of candidates for use as solid ionic conductive electrolytes in batteries. The procedure measures dielectric loss and capacitance, from which are calculated an ac conductivity attributed provisionally to ions and an activation energy for that conductivity. Electronic conductivity is directly measured. The screening procedure applied to sodium beta-alumina yielded acceptable values for conductivity and activation energy.

Quantitative evaluation of high-energy O- ion particle flux in a DC magnetron sputter plasma with an indium-tin-oxide target

NASA Astrophysics Data System (ADS)

Suyama, Taku; Bae, Hansin; Setaka, Kenta; Ogawa, Hayato; Fukuoka, Yushi; Suzuki, Haruka; Toyoda, Hirotaka

2017-11-01

O- ion flux from the indium tin oxide (ITO) sputter target under Ar ion bombardment is quantitatively evaluated using a calorimetry method. Using a mass spectrometer with an energy analyzer, O- energy distribution is measured with spatial dependence. Directional high-energy O- ion ejected from the target surface is observed. Using a calorimetry method, localized heat flux originated from high-energy O- ion is measured. From absolute evaluation of the heat flux from O- ion, O- particle flux in order of 1018 m-2 s-1 is evaluated at a distance of 10 cm from the target. Production yield of O- ion on the ITO target by one Ar+ ion impingement at a kinetic energy of 244 eV is estimated to be 3.3  ×  10-3 as the minimum value.

Ultrasonically controlled particle size distribution of explosives: a safe method.

PubMed

Patil, Mohan Narayan; Gore, G M; Pandit, Aniruddha B

2008-03-01

Size reduction of the high energy materials (HEM's) by conventional methods (mechanical means) is not safe as they are very sensitive to friction and impact. Modified crystallization techniques can be used for the same purpose. The solute is dissolved in the solvent and crystallized via cooling or is precipitated out using an antisolvent. The various crystallization parameters such as temperature, antisolvent addition rate and agitation are adjusted to get the required final crystal size and morphology. The solvent-antisolvent ratio, time of crystallization and yield of the product are the key factors for controlling antisolvent based precipitation process. The advantages of cavitationally induced nucleation can be coupled with the conventional crystallization process. This study includes the effect of the ultrasonically generated acoustic cavitation phenomenon on the solvent antisolvent based precipitation process. CL20, a high-energy explosive compound, is a polyazapolycyclic caged polynitramine. CL-20 has greater energy output than existing (in-use) energetic ingredients while having an acceptable level of insensitivity to shock and other external stimuli. The size control and size distribution manipulation of the high energy material (CL20) has been successfully carried out safely and quickly along with an increase in the final mass yield, compared to the conventional antisolvent based precipitation process.

Plasma-laser ion discrimination by TOF technique applied to coupled SiC detectors.

NASA Astrophysics Data System (ADS)

Cavallaro, Salvatore

2018-01-01

The rate estimation of nuclear reactions induced in high intensity laser-target interaction (≥1016 W/cm2), is strongly depending on the neutron detection efficiency and ion charge discrimination, according to particles involved in exit open-channels. Ion discrimination is basically performed by means of analysis of pits observed on track detector, which is critically dependent on calibration and/or fast TOF devices based on SiC and diamond detectors. Last setup is used to determine the ion energy and to obtain a rough estimation of yields. However, for each TOF interval, the dependence of yield from the energy deposited in the detector sensitive region, introduces a distortion in the ion spectra. Moreover, if two ion species are present in the same spectrum, the discrimination of their contribution is not attainable. In this paper a new method is described which allows to discriminate the contribution of two ion species in the wide energy range of nuclear reactions induced in laser-target interactions. The method is based on charge response of two TOF-SiC detectors, of suitable thicknesses, placed in adjacent positions. In presence of two ion species, the response of the detectors, associated with different energy losses, can determine the ion specific contribution to each TOF interval.

Cassava: a basic energy source in the tropics

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

Cock, J.H.

1982-11-19

Cassava (Manihot esculenta) is the fourth most important source of food energy in the tropics. More than two-thirds of the total production of this crop is used as food for humans, with lesser amounts being used for animal feed and industrial purposes. The ingestion of high levels of cassava has been associated with chronic cyanide toxicity in parts of Africa, but this appears to be related to inadequate processing of the root and poor overall nutrition. Although cassava is not a complete food it is important as a cheap source of calories. The crop has a high yield potential undermore » good conditions, and compared to other crops it excels under suboptimal conditions, thus offering the possibility of using marginal land to increase total agricultural production. Breeding programs that bring together germ plasm from different regions coupled with improved agronomic practices can markedly increase yields. The future demand for fresh cassava may depend on improved storage methods. The markets for cassava as a substitute for cereal flours in bakery products and as an energy source in animal feed rations are likely to expand. The use of cassava as a source of ethanol for fuel depends on finding an efficient source of energy for distillation or an improved method of separating ethanol from water. 7 figures, 8 tables.« less

Cassava: a basic energy source in the tropics.

PubMed

Cock, J H

1982-11-19

Cassava (Manihot esculenta) is the fourth most important source of food energy in the tropics. More than two-thirds of the total production of this crop is used as food for humans, with lesser amounts being used for animal feed and industrial purposes. The ingestion of high levels of cassava has been associated with chronic cyanide toxicity in parts of Africa, but this appears to be related to inadequate processing of the root and poor overall nutrition. Although cassava is not a complete food it is important as a cheap source of calories. The crop has a high yield potential under good conditions, and compared to other crops it excels under suboptimal conditions, thus offering the possibility of using marginal land to increase total agricultural production. Breeding programs that bring together germ plasm from different regions coupled with improved agronomic practices can markedly increase yields. The future demand for fresh cassava may depend on improved storage methods. The markets for cassava as a substitute for cereal flours in bakery products and as an energy source in animal feed rations are likely to expand. The use of cassava as a source of ethanol for fuel depends on finding an efficient source of energy for distillation or an improved method of separating ethanol from water.

Coulomb suppression in the low-energy p-p elastic scattering via the Trojan Horse Method

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

Tumino, A.; Universita degli Studi di Enna 'Kore', Enna; Spitaleri, C.

2010-11-24

We present here an important test of the main feature of the Trojan Horse Method (THM), namely the suppression of Coulomb effects in the entrance channel due to off-energy-shell effects. This is done by measuring the THM p-p elastic scattering via the p+d{yields}p+p+n reaction at 4.7 and 5 MeV, corresponding to a p-p relative energy ranging from 80 to 670 keV. In contrast to the on-energy-shell (OES) case, the extracted p-p cross section does not exhibit the Coulomb-nuclear interference minimum due to the suppression of the Coulomb amplitude. This is confirmed by the half-off-energy shell (HOES) calculations and strengthened bymore » the agreement with the calculated OES nuclear cross sections.« less

Cluster Free Energies from Simple Simulations of Small Numbers of Aggregants: Nucleation of Liquid MTBE from Vapor and Aqueous Phases.

PubMed

Patel, Lara A; Kindt, James T

2017-03-14

We introduce a global fitting analysis method to obtain free energies of association of noncovalent molecular clusters using equilibrated cluster size distributions from unbiased constant-temperature molecular dynamics (MD) simulations. Because the systems simulated are small enough that the law of mass action does not describe the aggregation statistics, the method relies on iteratively determining a set of cluster free energies that, using appropriately weighted sums over all possible partitions of N monomers into clusters, produces the best-fit size distribution. The quality of these fits can be used as an objective measure of self-consistency to optimize the cutoff distance that determines how clusters are defined. To showcase the method, we have simulated a united-atom model of methyl tert-butyl ether (MTBE) in the vapor phase and in explicit water solution over a range of system sizes (up to 95 MTBE in the vapor phase and 60 MTBE in the aqueous phase) and concentrations at 273 K. The resulting size-dependent cluster free energy functions follow a form derived from classical nucleation theory (CNT) quite well over the full range of cluster sizes, although deviations are more pronounced for small cluster sizes. The CNT fit to cluster free energies yielded surface tensions that were in both cases lower than those for the simulated planar interfaces. We use a simple model to derive a condition for minimizing non-ideal effects on cluster size distributions and show that the cutoff distance that yields the best global fit is consistent with this condition.

Parametrization of semiempirical models against ab initio crystal data: evaluation of lattice energies of nitrate salts.

PubMed

Beaucamp, Sylvain; Mathieu, Didier; Agafonov, Viatcheslav

2005-09-01

A method to estimate the lattice energies E(latt) of nitrate salts is put forward. First, E(latt) is approximated by its electrostatic component E(elec). Then, E(elec) is correlated with Mulliken atomic charges calculated on the species that make up the crystal, using a simple equation involving two empirical parameters. The latter are fitted against point charge estimates of E(elec) computed on available X-ray structures of nitrate crystals. The correlation thus obtained yields lattice energies within 0.5 kJ/g from point charge values. A further assessment of the method against experimental data suggests that the main source of error arises from the point charge approximation.

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model.

PubMed

Kroonblawd, Matthew P; Pietrucci, Fabio; Saitta, Antonino Marco; Goldman, Nir

2018-04-10

We demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTB model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol -1 .

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model

DOE PAGES

Kroonblawd, Matthew P.; Pietrucci, Fabio; Saitta, Antonino Marco; ...

2018-03-15

Here, we demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTBmore » model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol –1.« less

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model

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

Kroonblawd, Matthew P.; Pietrucci, Fabio; Saitta, Antonino Marco

Here, we demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTBmore » model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol –1.« less

Activation cross-sections of proton induced reactions on vanadium in the 37-65 MeV energy range

NASA Astrophysics Data System (ADS)

Ditrói, F.; Tárkányi, F.; Takács, S.; Hermanne, A.

2016-08-01

Experimental excitation functions for proton induced reactions on natural vanadium in the 37-65 MeV energy range were measured with the activation method using a stacked foil irradiation technique. By using high resolution gamma spectrometry cross-section data for the production of 51,48Cr, 48V, 48,47,46,44m,44g,43Sc and 43,42K were determined. Comparisons with the earlier published data are presented and results predicted by different theoretical codes (EMPIRE and TALYS) are included. Thick target yields were calculated from a fit to our experimental excitation curves and compared with the earlier experimental yield data. Depth distribution curves to be used for thin layer activation (TLA) are also presented.

Methane production through anaerobic digestion of various energy crops grown in sustainable crop rotations.

PubMed

Amon, Thomas; Amon, Barbara; Kryvoruchko, Vitaliy; Machmüller, Andrea; Hopfner-Sixt, Katharina; Bodiroza, Vitomir; Hrbek, Regina; Friedel, Jürgen; Pötsch, Erich; Wagentristl, Helmut; Schreiner, Matthias; Zollitsch, Werner

2007-12-01

Biogas production is of major importance for the sustainable use of agrarian biomass as renewable energy source. Economic biogas production depends on high biogas yields. The project aimed at optimising anaerobic digestion of energy crops. The following aspects were investigated: suitability of different crop species and varieties, optimum time of harvesting, specific methane yield and methane yield per hectare. The experiments covered 7 maize, 2 winter wheat, 2 triticale varieties, 1 winter rye, and 2 sunflower varieties and 6 variants with permanent grassland. In the course of the vegetation period, biomass yield and biomass composition were measured. Anaerobic digestion was carried out in eudiometer batch digesters. The highest methane yields of 7500-10200 m(N)(3)ha(-1) were achieved from maize varieties with FAO numbers (value for the maturity of the maize) of 300 to 600 harvested at "wax ripeness". Methane yields of cereals ranged from 3200 to 4500 m(N)(3)ha(-1). Cereals should be harvested at "grain in the milk stage" to "grain in the dough stage". With sunflowers, methane yields between 2600 and 4550 m(N)(3)ha(-1) were achieved. There were distinct differences between the investigated sunflower varieties. Alpine grassland can yield 2700-3500 m(N)(3)CH(4)ha(-1). The methane energy value model (MEVM) was developed for the different energy crops. It estimates the specific methane yield from the nutrient composition of the energy crops. Energy crops for biogas production need to be grown in sustainable crop rotations. The paper outlines possibilities for optimising methane yield from versatile crop rotations that integrate the production of food, feed, raw materials and energy. These integrated crop rotations are highly efficient and can provide up to 320 million t COE which is 96% of the total energy demand of the road traffic of the EU-25 (the 25 Member States of the European Union).

Quantum chemical calculations for polymers and organic compounds

NASA Technical Reports Server (NTRS)

Lopez, J.; Yang, C.

1982-01-01

The relativistic effects of the orbiting electrons on a model compound were calculated. The computational method used was based on 'Modified Neglect of Differential Overlap' (MNDO). The compound tetracyanoplatinate was used since empirical measurement and calculations along "classical" lines had yielded many known properties. The purpose was to show that for large molecules relativity effects could not be ignored and that these effects could be calculated and yield data in closer agreement to empirical measurements. Both the energy band structure and molecular orbitals are depicted.

Low-Temperature Extraction of Oil From Shale

NASA Technical Reports Server (NTRS)

Compton, L. E.

1985-01-01

Technique increases recovery and energy efficiency. Advantages of method greater product yield and, because of the relatively low temperatures, minimal gas formation, smaller amounts of char byproduct, and less carbonate-rock decomposition. Up to 94 percent by weight of organic material in shale extracted.

Comparison of Atomic Oxygen Erosion Yields of Materials at Various Energy and Impact Angles

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Waters, Deborah L.; Thorson, Stephen D.; deGroh, Kim, K.; Snyder, Aaron; Miller, Sharon

2006-01-01

The atomic oxygen erosion yields of various materials, measured in volume of material oxidized per incident atomic oxygen atom, are compared to the commonly accepted standard of Kapton H (DuPont) polyimide. The ratios of the erosion yield of Kapton H to the erosion yield of various materials are not consistent at different atomic oxygen energies. Although it is most convenient to use isotropic thermal energy RF plasma ashers to assess atomic oxygen durability, the results can be misleading because the relative erosion rates at thermal energies are not necessarily the same as low Earth orbital (LEO) energies of approx.4.5 eV. An experimental investigation of the relative atomic oxygen erosion yields of a wide variety of polymers and carbon was conducted using isotropic thermal energy (approx.0.1 eV) and hyperthermal energy (approx.70 eV) atomic oxygen using an RF plasma asher and an end Hall ion source. For hyperthermal energies, the atomic oxygen erosion yields relative to normal incident Kapton H were compared for sweeping atomic oxygen arrival with that of normal incidence arrival. The results of isotropic thermal energy, normal incident, and sweeping incident atomic oxygen are also compared with measured or projected LEO values.

Rare isotope beam energy measurements and scintillator developments for ReA3

NASA Astrophysics Data System (ADS)

Lin, Ling-Ying

The ReAccelerator for 3 MeV/u beams (ReA3) at the National Superconducting Cyclotron Laboratory (NSCL) in Michigan State University can stop rare isotope beams produced by in-flight fragmentation and reaccelerate them in a superconducting linac. The precise knowledge of the energy and the energy spread of the ion beams extracted from the ReA3 linac is essential for experimental requirement in many applications. Beam energy determination methods such as implantation on a Si detector and/or using calibrated linac settings are precise within a few tens of keV/u. In order to determine beam energies with good resolution of less than 0.5 % FWHM, a 45 degree bending magnet with a movable slit is used to determine the absolute beam energy based on the magnetic rigidity. Two methods have been developed for the energy calibration of the beam analyzing magnet: gamma-ray nuclear resonance reactions and a time-of-flight (TOF) technique. The resonance energies of gamma-ray resonant reactions provide well-known and precise calibration points. The gamma ray yields of the 27Al(p,gamma)28Si at Ep= 992 keV and 632 keV resonances and 58Ni(p,gamma)59Cu at Ep= 1843 keV resonance have been measured with the high efficiency CAESAR (CAESium iodide ARray) and SuN (Summing NaI(Tl)) detectors. By fitting the observed resonant gamma-ray yields, not only the beam energy can be precisely correlated with the magnetic field but also beam energy spread can be obtained. The measured beam energy spread is consistent with beam optics calculations. A time-of-flight system for determining the absolute energy of ion beams and calibrating the 45 degree magnetic analyzer has been developed in ReA3 by using two identical secondary electron monitors (grid-MCP detectors) with appropriate separation. The TOF technique is applicable to the variety of beam energies and ion particles. Velocities of ion beam are determined by simultaneously measuring the arrival time of beam bunches at the two detectors with respect to the acceleration RF clock. The time-of-flight system can provide beam energy information with precision of <0.1%. Scintillators are widely used to reliably measure beam profiles and beam distributions. At low energies, scintillator-based diagnostic devices are more problematic because of their fast light yield degradation under ion bombardment. The degradation of the scintillation yield of single crystal YAG: Ce under He+ irradiation at low energies between 28 and 58 keV has been systematically studied. The scintillator was irradiated at the rare isotope ReAccelerator (ReA) facility. The scintillation emission is attributed to its rapid 5d-4f transition of Ce3+ ions. As the bombardment time increases, an exponential decay of the light output is observed due to the induced radiation damage of the crystal lattice. The decrease of the experimentally observed light yield as a function of particle fluence is found to be in fair agreement with the Birks model. Analysis indicates that the damage cross section of scintillation centers slightly decreases with the ion energy. The scintillator degrades slower under higher-energy irradiation. In order to investigate scintillation degradation over a wide range of irradiation energies and scintillator materials, the scintillation processes for KBr, YAG:Ce, CaF2:Eu and CsI:Tl crystals under H2 + irradiation in the energy range of 600-2150 keV/u have been investigated. The data indicates that YAG:Ce and CsI:Tl can maintain stable luminescence under continuous ion bombardment for at least a total fluence of 1.8x10 12 ions/mm2. On the other hand, the luminescence of CaF2:Eu shows a rapid initial decay but then maintains a nearly constant luminescence yield. The extraordinary scintillation response of KBr is initially enhanced under ion bombardment, approaches a maximum, and then eventually decays. The scintillation efficiency of the CsI:Tl scintillator is superior to the other materials. The low-energy H2+ bombardment (25 keV/u) on the YAG:Ce scintillator can lead to the significant degradation of the scintillation yields. Different scintillation degradation responses for the low- and high-energy bombardments can be attributed to the transmission loss of the emitted light inside the crystal caused by displacement damages.

Free energy calculation of single molecular interaction using Jarzynski's identity method: the case of HIV-1 protease inhibitor system

NASA Astrophysics Data System (ADS)

Li, De-Chang; Ji, Bao-Hua

2012-06-01

Jarzynski' identity (JI) method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and experiments. However, JI method has not yet been well tested in complex systems such as ligand-receptor molecular pairs. In this paper, we applied a huge number of steered molecular dynamics (SMD) simulations to dissociate the protease of human immunodeficiency type I virus (HIV-1 protease) and its inhibitors. We showed that because of intrinsic complexity of the ligand-receptor system, the energy barrier predicted by JI method at high pulling rates is much higher than experimental results. However, with a slower pulling rate and fewer switch times of simulations, the predictions of JI method can approach to the experiments. These results suggested that the JI method is more appropriate for reconstructing free energy landscape using the data taken from experiments, since the pulling rates used in experiments are often much slower than those in SMD simulations. Furthermore, we showed that a higher loading stiffness can produce higher precision of calculation of energy landscape because it yields a lower mean value and narrower bandwidth of work distribution in SMD simulations.

Nuclear Proton-proton Elastic Scattering via the Trojan Horse Method

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

Tumino, A.; Universita degli Studi di Enna 'Kore', Enna; Spitaleri, C.

2009-08-26

We present here an important test of the main feature of the Trojan Horse Method (THM), namely the suppression of Coulomb effects in the entrance channel due to off-energy-shell effects. This is done by measuring the THM p--p elastic scattering via the p+d{yields}p+p+n reaction at 4.7 and 5 MeV, corresponding to a p--p relative energy ranging from 80 to 670 keV. In contrast to the on-energy-shell (OES) case, the extracted p-p cross section does not exhibit the Coulomb-nuclear interference minimum due to the suppression of the Coulomb amplitude. This is confirmed by the half-off-energy shell (HOES) calculations and strengthened bymore » the agreement with the calculated OES nuclear cross sections.« less

Waveform inversion of acoustic waves for explosion yield estimation

DOE PAGES

Kim, K.; Rodgers, A. J.

2016-07-08

We present a new waveform inversion technique to estimate the energy of near-surface explosions using atmospheric acoustic waves. Conventional methods often employ air blast models based on a homogeneous atmosphere, where the acoustic wave propagation effects (e.g., refraction and diffraction) are not taken into account, and therefore, their accuracy decreases with increasing source-receiver distance. In this study, three-dimensional acoustic simulations are performed with a finite difference method in realistic atmospheres and topography, and the modeled acoustic Green's functions are incorporated into the waveform inversion for the acoustic source time functions. The strength of the acoustic source is related to explosionmore » yield based on a standard air blast model. The technique was applied to local explosions (<10 km) and provided reasonable yield estimates (<~30% error) in the presence of realistic topography and atmospheric structure. In conclusion, the presented method can be extended to explosions recorded at far distance provided proper meteorological specifications.« less

Waveform inversion of acoustic waves for explosion yield estimation

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

Kim, K.; Rodgers, A. J.

We present a new waveform inversion technique to estimate the energy of near-surface explosions using atmospheric acoustic waves. Conventional methods often employ air blast models based on a homogeneous atmosphere, where the acoustic wave propagation effects (e.g., refraction and diffraction) are not taken into account, and therefore, their accuracy decreases with increasing source-receiver distance. In this study, three-dimensional acoustic simulations are performed with a finite difference method in realistic atmospheres and topography, and the modeled acoustic Green's functions are incorporated into the waveform inversion for the acoustic source time functions. The strength of the acoustic source is related to explosionmore » yield based on a standard air blast model. The technique was applied to local explosions (<10 km) and provided reasonable yield estimates (<~30% error) in the presence of realistic topography and atmospheric structure. In conclusion, the presented method can be extended to explosions recorded at far distance provided proper meteorological specifications.« less

Energy dependence of fission product yields from 235U, 238U, and 239Pu with monoenergetic neutrons between thermal and 14.8 MeV

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

Gooden, Matthew; Arnold, Charles; Bhike, Megha

Under a joint collaboration between TUNL-LANL-LLNL, a set of absolute fission product yield measurements has been performed. The energy dependence of a number of cumulative fission product yields (FPY) have been measured using quasi-monoenergetic neutron beams for three actinide targets, 235U, 238U and 239Pu, between 0.5 and 14.8 MeV. The FPYs were measured by a combination of fission counting using specially designed dual-fission chambers and γ-ray counting. Each dual-fission chamber is a back-to-back ionization chamber encasing an activation target in the center with thin deposits of the same target isotope in each chamber. This method allows for the direct measurementmore » of the total number of fissions in the activation target with no reference to the fission cross-section, thus reducing uncertainties. γ-ray counting of the activation target was performed on well-shielded HPGe detectors over a period of two months post irradiation to properly identify fission products. Reported are absolute cumulative fission product yields for incident neutron energies of 0.5, 1.37, 2.4, 3.6, 4.6, 5.5, 7.5, 8.9 and 14.8 MeV. Preliminary results from thermal irradiations at the MIT research reactor will also be presented and compared to present data and evaluations.« less

Energy dependence of fission product yields from 235U, 238U, and 239Pu with monoenergetic neutrons between thermal and 14.8 MeV

DOE PAGES

Gooden, Matthew; Arnold, Charles; Bhike, Megha; ...

2017-09-13

Under a joint collaboration between TUNL-LANL-LLNL, a set of absolute fission product yield measurements has been performed. The energy dependence of a number of cumulative fission product yields (FPY) have been measured using quasi-monoenergetic neutron beams for three actinide targets, 235U, 238U and 239Pu, between 0.5 and 14.8 MeV. The FPYs were measured by a combination of fission counting using specially designed dual-fission chambers and γ-ray counting. Each dual-fission chamber is a back-to-back ionization chamber encasing an activation target in the center with thin deposits of the same target isotope in each chamber. This method allows for the direct measurementmore » of the total number of fissions in the activation target with no reference to the fission cross-section, thus reducing uncertainties. γ-ray counting of the activation target was performed on well-shielded HPGe detectors over a period of two months post irradiation to properly identify fission products. Reported are absolute cumulative fission product yields for incident neutron energies of 0.5, 1.37, 2.4, 3.6, 4.6, 5.5, 7.5, 8.9 and 14.8 MeV. Preliminary results from thermal irradiations at the MIT research reactor will also be presented and compared to present data and evaluations.« less

Metabolic engineering of biomass for high energy density: oilseed-like triacylglycerol yields from plant leaves.

PubMed

Vanhercke, Thomas; El Tahchy, Anna; Liu, Qing; Zhou, Xue-Rong; Shrestha, Pushkar; Divi, Uday K; Ral, Jean-Philippe; Mansour, Maged P; Nichols, Peter D; James, Christopher N; Horn, Patrick J; Chapman, Kent D; Beaudoin, Frederic; Ruiz-López, Noemi; Larkin, Philip J; de Feyter, Robert C; Singh, Surinder P; Petrie, James R

2014-02-01

High biomass crops have recently attracted significant attention as an alternative platform for the renewable production of high energy storage lipids such as triacylglycerol (TAG). While TAG typically accumulates in seeds as storage compounds fuelling subsequent germination, levels in vegetative tissues are generally low. Here, we report the accumulation of more than 15% TAG (17.7% total lipids) by dry weight in Nicotiana tabacum (tobacco) leaves by the co-expression of three genes involved in different aspects of TAG production without severely impacting plant development. These yields far exceed the levels found in wild-type leaf tissue as well as previously reported engineered TAG yields in vegetative tissues of Arabidopsis thaliana and N. tabacum. When translated to a high biomass crop, the current levels would translate to an oil yield per hectare that exceeds those of most cultivated oilseed crops. Confocal fluorescence microscopy and mass spectrometry imaging confirmed the accumulation of TAG within leaf mesophyll cells. In addition, we explored the applicability of several existing oil-processing methods using fresh leaf tissue. Our results demonstrate the technical feasibility of a vegetative plant oil production platform and provide for a step change in the bioenergy landscape, opening new prospects for sustainable food, high energy forage, biofuel and biomaterial applications. © 2013 CSIRO. Plant Biotechnology Journal published by Society for Experimental Biology, Association of Applied Biologists and John Wiley & Sons Ltd.

Photoluminescence properties of Tb3Al5O12:Ce3+ garnet synthesized by the metal organic decomposition method

NASA Astrophysics Data System (ADS)

Onishi, Yuya; Nakamura, Toshihiro; Adachi, Sadao

2017-02-01

Tb3Al5O12:Ce3+ garnet (TAG:Ce3+) phosphor was synthesized by the metal organic decomposition (MOD) method and subsequent calcination at Tc = 800-1200°C for 1 h in air. The effects of Ce3+ concentration on the phosphor properties were investigated in detail using X-ray diffraction (XRD) analysis, photoluminescence (PL) analysis, PL excitation (PLE) spectroscopy, and PL decay measurements. The maximum intensity in the Ce3+ yellow emission was observed at the Ce3+ concentration of ∼0.20%. PLE and PL decay measurements suggested an evidence of the energy transfer from Tb3+ to Ce3+. Calcination temperature dependence of the XRD and PL intensities yielded an energy of ∼1.5 eV both for the TAG formation in the MOD process and for the optical activation of Ce3+ in its lattice sites. Temperature dependences of the PL intensity for the TAG:Ce3+ yellow-emitting and K2SiF6:Mn4+ red-emitting phosphors were also examined for the future solid-state lighting applications at T = 20-500 K in 10-K steps. The data of TAG:Ce3+ were analyzed using a theoretical model with considering a reservoir level of Et ∼9 meV, yielding a quenching energy of Eq ∼0.35 eV, whereas the K2SiF6:Mn4+ red-emitting phosphor data yielded a value of Eq ∼1.0 eV. The schematic energy-level diagrams for Tb3+ and Ce3+ were proposed for the sake of a better understanding of these ions in the TAG host.

Diffusion quantum Monte Carlo calculations of SrFeO 3 and LaFeO 3

DOE PAGES

Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C.; ...

2017-07-18

The equations of state, formation energy, and migration energy barrier of the oxygen vacancy in SrFeO 3 and LaFeO 3 were calculated in this paper with the diffusion quantum Monte Carlo (DMC) method. Calculations were also performed with various Density Functional Theory (DFT) approximations for comparison. DMC reproduces the measured cohesive energies of these materials with errors below 0.23(5) eV and the structural properties within 1% of the experimental values. The DMC formation energies of the oxygen vacancy in SrFeO 3 and LaFeO 3 under oxygen-rich conditions are 1.3(1) and 6.24(7) eV, respectively. Similar calculations with semi-local DFT approximations formore » LaFeO 3 yielded vacancy formation energies 1.5 eV lower. Comparison of charge density evaluated with DMC and DFT approximations shows that DFT tends to overdelocalize the electrons in defected SrFeO 3 and LaFeO 3. Finally, calculations with DMC and local density approximation yield similar vacancy migration energy barriers, indicating that steric/electrostatic effects mainly determine migration barriers in these materials.« less

Carbohydrates as a source of energy and matter for the origin of life

NASA Technical Reports Server (NTRS)

Weber, A. L.

1991-01-01

Recently, we proposed a new model of early glycolysis in which the oxidation of glyceraldehyde self-hemiacetals yielded energy rich polyglyceric acid instead of energy rich thioesters. In this model, polyglyceric acid not only acts as an energy source for phosphoanhydride synthesis, but also as an autocatalyst that can replicate the sequence of D and L residues in its structure. We began our investigation of this new hypothesis - the triose model - by developing a thermal method for the racemization-free synthesis of polyglyceric acid. The hydrolytic stability and the role of chirality in interactions of polyglyceric acid were studied using this thermal polymer. Next, we established that the 2- and 3-glycerol esters of polyglyceric acid are energy rich by measuring the Gibbs free energy change of hydrolysis of the 2- and 3-glycerol esters of 2 and 3-O-L glyceroyl-glyceric acid methyl ester - a model of polyglyceric acid. Recently, we discovered that glyceraldehyde is bound and oxidized to glyceric acid on the surface of ferric hydroxide and that soluble ferric ion catalyzes the rearrangement of glyceraldehyde to lactic acid. We are exploring the possibility that these reactions could yield polyglyceric acid and polylactic acid under plausible prebiotic conditions.

Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems.

PubMed

Veeraraghavan, Srikant; Mazziotti, David A

2014-03-28

We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502-R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C2, CN, Cr2, and NO2.

A new method for testing pile by single-impact energy and P-S curve

NASA Astrophysics Data System (ADS)

Xu, Zhao-Yong; Duan, Yong-Kang; Wang, Bin; Hu, Yi-Li; Yang, Run-Hai; Xu, Jun; Zhao, Jin-Ming

2004-11-01

By studying the pile-formula and stress-wave methods ( e.g., CASE method), the authors propose a new method for testing piles using the single-impact energy and P-S curves. The vibration and wave figures are recorded, and the dynamic and static displacements are measured by different transducers near the top of piles when the pile is impacted by a heavy hammer or micro-rocket. By observing the transformation coefficient of driving energy (total energy), the consumed energy of wave motion and vibration and so on, the vertical bearing capacity for single pile is measured and calculated. Then, using the vibration wave diagram, the dynamic relation curves between the force ( P) and the displacement ( S) is calculated and the yield points are determined. Using the static-loading test, the dynamic results are checked and the relative constants of dynamic-static P-S curves are determined. Then the subsidence quantity corresponding to the bearing capacity is determined. Moreover, the shaped quality of the pile body can be judged from the formation of P-S curves.

Analysis of Photovoltaic System Energy Performance Evaluation Method

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

Kurtz, S.; Newmiller, J.; Kimber, A.

2013-11-01

Documentation of the energy yield of a large photovoltaic (PV) system over a substantial period can be useful to measure a performance guarantee, as an assessment of the health of the system, for verification of a performance model to then be applied to a new system, or for a variety of other purposes. Although the measurement of this performance metric might appear to be straight forward, there are a number of subtleties associated with variations in weather and imperfect data collection that complicate the determination and data analysis. A performance assessment is most valuable when it is completed with amore » very low uncertainty and when the subtleties are systematically addressed, yet currently no standard exists to guide this process. This report summarizes a draft methodology for an Energy Performance Evaluation Method, the philosophy behind the draft method, and the lessons that were learned by implementing the method.« less

Energy Distribution among Reaction Products. III: The Method of Measured Relaxation Applied to H + Cl2

NASA Technical Reports Server (NTRS)

Pacey, P. D.; Polyani, J. C.

1971-01-01

The method of measured relaxation is described for the determination of initial vibrational energy distribution in the products of exothermic reaction. Hydrogen atoms coming from an orifice were diffused into flowing chlorine gas. Measurements were made of the resultant ir chemiluminescence at successive points along the line of flow. The concurrent processes of reaction, diffusion, flow, radiation, and deactivation were analyzed in some detail on a computer. A variety of relaxation models were used in an attempt to place limits on k(nu prime), the rate constant for reaction to form HCl in specified vibrational energy levels: H+Cl2 yields (sup K(nu prime) HCl(sub nu prime) + Cl. The set of k(?) obtained from this work is in satisfactory agreement with those obtained by another experimental method (the method of arrested relaxation described in Parts IV and V of the present series.

Comparison of direct DNA strand breaks induced by low energy electrons with different inelastic cross sections

NASA Astrophysics Data System (ADS)

Li, Jun-Li; Li, Chun-Yan; Qiu, Rui; Yan, Cong-Chong; Xie, Wen-Zhang; Zeng, Zhi; Tung, Chuan-Jong

2013-09-01

In order to study the influence of inelastic cross sections on the simulation of direct DNA strand breaks induced by low energy electrons, six different sets of inelastic cross section data were calculated and loaded into the Geant4-DNA code to calculate the DNA strand break yields under the same conditions. The six sets of the inelastic cross sections were calculated by applying the dielectric function method of Emfietzoglou's optical-data treatments, with two different optical datasets and three different dispersion models, using the same Born corrections. Results show that the inelastic cross sections have a notable influence on the direct DNA strand break yields. The yields simulated with the inelastic cross sections based on Hayashi's optical data are greater than those based on Heller's optical data. The discrepancies are about 30-45% for the single strand break yields and 45-80% for the double strand break yields. Among the yields simulated with cross sections of the three different dispersion models, generally the greatest are those of the extended-Drude dispersion model, the second are those of the extended-oscillator-Drude dispersion model, and the last are those of the Ashley's δ-oscillator dispersion model. For the single strand break yields, the differences between the first two are very little and the differences between the last two are about 6-57%. For the double strand break yields, the biggest difference between the first two can be about 90% and the differences between the last two are about 17-70%.

Physical Pretreatment Methods for Improving Microalgae Anaerobic Biodegradability.

PubMed

Córdova, Olivia; Passos, Fabiana; Chamy, Rolando

2018-05-01

Microalgae may be a potential feedstock for biogas production through anaerobic digestion. However, this process is limited by the hydrolytic stage, due to the complex and resistant microalgae cell wall components. This fact hinders biomass conversion into biogas, demanding the application of pretreatment techniques for inducing cell damage and/or lysis and organic matter solubilisation. In this study, sonication, thermal, ultrasound, homogeneizer, hydrothermal and steam explosion pretreatments were evaluated in different conditions for comparing their effects on anaerobic digestion performance in batch reactors. The results showed that the highest biomass solubilisation values were reached for steam explosion (65-73%) and ultrasound (33-57%). In fact, only applied energies higher than 220 W or temperatures higher than 80 °C induced cell wall lysis in C. sorokiniana. Nonetheless, the highest methane yields were not correlated to biogas production. Thermal hydrolysis and steam explosion showed lower methane yields in respect to non-pretreated biomass, suggesting the presence of toxic compounds that inhibited the biological process. Accordingly, these pretreatment techniques led to a negative energy balance. The best pretreatment method among the ones evaluated was thermal pretreatment, with four times more energy produced that demanded.

Benchmark solutions for the galactic heavy-ion transport equations with energy and spatial coupling

NASA Technical Reports Server (NTRS)

Ganapol, Barry D.; Townsend, Lawrence W.; Lamkin, Stanley L.; Wilson, John W.

1991-01-01

Nontrivial benchmark solutions are developed for the galactic heavy ion transport equations in the straightahead approximation with energy and spatial coupling. Analytical representations of the ion fluxes are obtained for a variety of sources with the assumption that the nuclear interaction parameters are energy independent. The method utilizes an analytical LaPlace transform inversion to yield a closed form representation that is computationally efficient. The flux profiles are then used to predict ion dose profiles, which are important for shield design studies.

Combined pretreatment of electrolysis and ultra-sonication towards enhancing solubilization and methane production from mixed microalgae biomass.

PubMed

Kumar, Gopalakrishnan; Sivagurunathan, Periyasamy; Zhen, Guangyin; Kobayashi, Takuro; Kim, Sang-Hyoun; Xu, Kaiqin

2017-12-01

This study investigated the effect of combination of pretreatment methods such as ultra-sonication and electrolysis for the minimum energy input to recover the maximal carbohydrate and solubilization (in terms of sCOD) from mixed microalgae biomass. The composition of the soluble chemical oxygen demand (COD), protein, carbohydrate revealed that the hydrolysis method had showed positive impact on the increasing quantity and thus enhanced methane yields. As a result, the combination of these 2 pretreatments showed the greatest yield of soluble protein and carbohydrate as 279 and 309mg/L, which is the recovery of nearly 85 and 90% in terms of total content of them. BMP tests showed peak methane production yield of 257mL/gVS added , for the hydrolysate of combined pretreatment as compared to the control experiment of 138mL/gVS added. Copyright © 2017 Elsevier Ltd. All rights reserved.

A consistent transported PDF model for treating differential molecular diffusion

NASA Astrophysics Data System (ADS)

Wang, Haifeng; Zhang, Pei

2016-11-01

Differential molecular diffusion is a fundamentally significant phenomenon in all multi-component turbulent reacting or non-reacting flows caused by the different rates of molecular diffusion of energy and species concentrations. In the transported probability density function (PDF) method, the differential molecular diffusion can be treated by using a mean drift model developed by McDermott and Pope. This model correctly accounts for the differential molecular diffusion in the scalar mean transport and yields a correct DNS limit of the scalar variance production. The model, however, misses the molecular diffusion term in the scalar variance transport equation, which yields an inconsistent prediction of the scalar variance in the transported PDF method. In this work, a new model is introduced to remedy this problem that can yield a consistent scalar variance prediction. The model formulation along with its numerical implementation is discussed, and the model validation is conducted in a turbulent mixing layer problem.

Chapter 17: Residential Behavior Evaluation Protocol. The Uniform Methods Project: Methods for Determining Energy Efficiency Savings for Specific Measures

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

Kurnik, Charles W.; Stewart, James; Todd, Annika

Residential behavior-based (BB) programs use strategies grounded in the behavioral and social sciences to influence household energy use. These may include providing households with real-time or delayed feedback about their energy use; supplying energy efficiency education and tips; rewarding households for reducing their energy use; comparing households to their peers; and establishing games, tournaments, and competitions. BB programs often target multiple energy end uses and encourage energy savings, demand savings, or both. Savings from BB programs are usually a small percentage of energy use, typically less than 5 percent. Utilities will continue to implement residential BB programs as large-scale, randomizedmore » control trials (RCTs); however, some are now experimenting with alternative program designs that are smaller scale; involve new communication channels such as the web, social media, and text messaging; or that employ novel strategies for encouraging behavior change (for example, Facebook competitions). These programs will create new evaluation challenges and may require different evaluation methods than those currently employed to verify any savings they generate. Quasi-experimental methods, however, require stronger assumptions to yield valid savings estimates and may not measure savings with the same degree of validity and accuracy as randomized experiments.« less

Laser-induced fluorescence spectroscopy for improved chemical analysis

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

Gelbwachs, J.A.

1983-09-01

This report summarizes the progress achieved over the past five years in the laser-induced fluorescence spectroscopy (LIFS) for improved chemical analysis program. Our initial efforts yielded significantly lower detection limits for trace elemental analysis by the use of both cw and pulsed laser excitations. New methods of LIFS were developed that were shown to overcome many of the traditional limitations to LIFS techniques. LIFS methods have been applied to yield fundamental scientific data that further the understanding of forces between atoms and other atoms and molecules. In recent work, two-photon ionization was combined with LIFS and applied, for the firstmore » time, to the study of energy transfer in ions.« less

Recycling WEEE: Extraction and concentration of silver from waste crystalline silicon photovoltaic modules.

PubMed

Dias, Pablo; Javimczik, Selene; Benevit, Mariana; Veit, Hugo; Bernardes, Andréa Moura

2016-11-01

Photovoltaic modules (or panels) are important power generators with limited lifespans. The modules contain known pollutants and valuable materials such as silicon, silver, copper, aluminum and glass. Thus, recycling such waste is of great importance. To date, there have been few published studies on recycling silver from silicon photovoltaic panels, even though silicon technology represents the majority of the photovoltaic market. In this study, the extraction of silver from waste modules is justified and evaluated. It is shown that the silver content in crystalline silicon photovoltaic modules reaches 600g/t. Moreover, two methods to concentrate silver from waste modules were studied, and the use of pyrolysis was evaluated. In the first method, the modules were milled, sieved and leached in 64% nitric acid solution with 99% sodium chloride; the silver concentration yield was 94%. In the second method, photovoltaic modules were milled, sieved, subjected to pyrolysis at 500°C and leached in 64% nitric acid solution with 99% sodium chloride; the silver concentration yield was 92%. The first method is preferred as it consumes less energy and presents a higher yield of silver. This study shows that the use of pyrolysis does not assist in the extraction of silver, as the yield was similar for both methods with and without pyrolysis. Copyright © 2016 Elsevier Ltd. All rights reserved.

Extending Measurements to En=30 MeV and Beyond

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

Duke, Dana Lynn

The majority of energy release in the fission process is due to the kinetic energy of the fission fragments. Average Total Kinetic Energy measurements for the major actinides over a wide range of incident neutron energies were performed at LANSCE using a Frisch-gridded ionization chamber. The experiments and results of the 238U(n,f) and 235U(n,f) will be presented, including (En), (A), and mass yield distributions as a function of neutron energy. A preliminary (En) for 239Pu(n,f) will also be shown. The (En) shows a clear structure at multichance fission thresholds for all the reactions that we studied. The fragment masses aremore » determined using the iterative double energy (2E) method, with a resolution of A = 4 - 5 amu. The correction for the prompt fission neutrons is the main source of uncertainty, especially at high incident neutron energies, since the behavior of nubar(A,En) is largely unknown. Different correction methods will be discussed.« less

Quantum partner-dance in the 12C + 12C system yields sub-Coulomb fusion resonances

NASA Astrophysics Data System (ADS)

Diaz-Torres, Alexis; Wiescher, Michael

2014-03-01

A preliminary study of the 12C + 12C sub-Coulomb fusion reaction using the time-dependent wave-packet method is presented. The theoretical sub-Coulomb fusion resonances seem to correspond well with observations. The present method might be a more suitable tool for expanding the cross-section predictions towards lower energies than the commonly used potential-model approximation.

Conformational Sampling of a Biomolecular Rugged Energy Landscape.

PubMed

Rydzewski, Jakub; Jakubowski, Rafal; Nicosia, Giuseppe; Nowak, Wieslaw

2018-01-01

The protein structure refinement using conformational sampling is important in hitherto protein studies. In this paper, we examined the protein structure refinement by means of potential energy minimization using immune computing as a method of sampling conformations. The method was tested on the x-ray structure and 30 decoys of the mutant of [Leu]Enkephalin, a paradigmatic example of the biomolecular multiple-minima problem. In order to score the refined conformations, we used a standard potential energy function with the OPLSAA force field. The effectiveness of the search was assessed using a variety of methods. The robustness of sampling was checked by the energy yield function which measures quantitatively the number of the peptide decoys residing in an energetic funnel. Furthermore, the potential energy-dependent Pareto fronts were calculated to elucidate dissimilarities between peptide conformations and the native state as observed by x-ray crystallography. Our results showed that the probed potential energy landscape of [Leu]Enkephalin is self-similar on different metric scales and that the local potential energy minima of the peptide decoys are metastable, thus they can be refined to conformations whose potential energy is decreased by approximately 250 kJ/mol.

Pair 2-electron reduced density matrix theory using localized orbitals

NASA Astrophysics Data System (ADS)

Head-Marsden, Kade; Mazziotti, David A.

2017-08-01

Full configuration interaction (FCI) restricted to a pairing space yields size-extensive correlation energies but its cost scales exponentially with molecular size. Restricting the variational two-electron reduced-density-matrix (2-RDM) method to represent the same pairing space yields an accurate lower bound to the pair FCI energy at a mean-field-like computational scaling of O (r3) where r is the number of orbitals. In this paper, we show that localized molecular orbitals can be employed to generate an efficient, approximately size-extensive pair 2-RDM method. The use of localized orbitals eliminates the substantial cost of optimizing iteratively the orbitals defining the pairing space without compromising accuracy. In contrast to the localized orbitals, the use of canonical Hartree-Fock molecular orbitals is shown to be both inaccurate and non-size-extensive. The pair 2-RDM has the flexibility to describe the spectra of one-electron RDM occupation numbers from all quantum states that are invariant to time-reversal symmetry. Applications are made to hydrogen chains and their dissociation, n-acene from naphthalene through octacene, and cadmium telluride 2-, 3-, and 4-unit polymers. For the hydrogen chains, the pair 2-RDM method recovers the majority of the energy obtained from similar calculations that iteratively optimize the orbitals. The localized-orbital pair 2-RDM method with its mean-field-like computational scaling and its ability to describe multi-reference correlation has important applications to a range of strongly correlated phenomena in chemistry and physics.

Ultra-broadband nonlinear saturable absorption of high-yield MoS2 nanosheets

NASA Astrophysics Data System (ADS)

Wei, Rongfei; Zhang, Hang; Hu, Zhongliang; Qiao, Tian; He, Xin; Guo, Qiangbing; Tian, Xiangling; Chen, Zhi; Qiu, Jianrong

2016-07-01

High-yield MoS2 nanosheets with strong nonlinear optical (NLO) responses in a broad near-infrared range were synthesized by a facile hydrothermal method. The observation of saturable absorption, which was excited by the light with photon energy smaller than the gap energy of MoS2, can be attributed to the enhancement of the hybridization between the Mo d-orbital and S p-orbital by the oxygen incorporation into MoS2. High-yield MoS2 nanosheets with high modulation depth and large saturable intensity generated a stable, passively Q-switched fiber laser pulse at 1.56 μm. The high output power of 1.08 mW can be attained under a very low pump power of 30.87 mW. Compared to recently reported passively Q-switched fiber lasers utilizing exfoliated MoS2 nanosheets, the efficiency of the laser for our passive Q-switching operation is larger and reaches 3.50%. This research may extend the understanding on the NLO properties of MoS2 and indicate the feasibility of the high-yield MoS2 nanosheets to passively Q-switched fiber laser effectively at low pump strengths.

Modeling central metabolism and energy biosynthesis across microbial life

DOE PAGES

Edirisinghe, Janaka N.; Weisenhorn, Pamela; Conrad, Neal; ...

2016-08-08

Here, automatically generated bacterial metabolic models, and even some curated models, lack accuracy in predicting energy yields due to poor representation of key pathways in energy biosynthesis and the electron transport chain (ETC). Further compounding the problem, complex interlinking pathways in genome-scale metabolic models, and the need for extensive gapfilling to support complex biomass reactions, often results in predicting unrealistic yields or unrealistic physiological flux profiles. As a result, to overcome this challenge, we developed methods and tools to build high quality core metabolic models (CMM) representing accurate energy biosynthesis based on a well studied, phylogenetically diverse set of modelmore » organisms. We compare these models to explore the variability of core pathways across all microbial life, and by analyzing the ability of our core models to synthesize ATP and essential biomass precursors, we evaluate the extent to which the core metabolic pathways and functional ETCs are known for all microbes. 6,600 (80 %) of our models were found to have some type of aerobic ETC, whereas 5,100 (62 %) have an anaerobic ETC, and 1,279 (15 %) do not have any ETC. Using our manually curated ETC and energy biosynthesis pathways with no gapfilling at all, we predict accurate ATP yields for nearly 5586 (70 %) of the models under aerobic and anaerobic growth conditions. This study revealed gaps in our knowledge of the central pathways that result in 2,495 (30 %) CMMs being unable to produce ATP under any of the tested conditions. We then established a methodology for the systematic identification and correction of inconsistent annotations using core metabolic models coupled with phylogenetic analysis. In conclusion, we predict accurate energy yields based on our improved annotations in energy biosynthesis pathways and the implementation of diverse ETC reactions across the microbial tree of life. We highlighted missing annotations that were essential to energy biosynthesis in our models. We examine the diversity of these pathways across all microbial life and enable the scientific community to explore the analyses generated from this large-scale analysis of over 8000 microbial genomes.« less

Modeling central metabolism and energy biosynthesis across microbial life

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

Edirisinghe, Janaka N.; Weisenhorn, Pamela; Conrad, Neal

Here, automatically generated bacterial metabolic models, and even some curated models, lack accuracy in predicting energy yields due to poor representation of key pathways in energy biosynthesis and the electron transport chain (ETC). Further compounding the problem, complex interlinking pathways in genome-scale metabolic models, and the need for extensive gapfilling to support complex biomass reactions, often results in predicting unrealistic yields or unrealistic physiological flux profiles. As a result, to overcome this challenge, we developed methods and tools to build high quality core metabolic models (CMM) representing accurate energy biosynthesis based on a well studied, phylogenetically diverse set of modelmore » organisms. We compare these models to explore the variability of core pathways across all microbial life, and by analyzing the ability of our core models to synthesize ATP and essential biomass precursors, we evaluate the extent to which the core metabolic pathways and functional ETCs are known for all microbes. 6,600 (80 %) of our models were found to have some type of aerobic ETC, whereas 5,100 (62 %) have an anaerobic ETC, and 1,279 (15 %) do not have any ETC. Using our manually curated ETC and energy biosynthesis pathways with no gapfilling at all, we predict accurate ATP yields for nearly 5586 (70 %) of the models under aerobic and anaerobic growth conditions. This study revealed gaps in our knowledge of the central pathways that result in 2,495 (30 %) CMMs being unable to produce ATP under any of the tested conditions. We then established a methodology for the systematic identification and correction of inconsistent annotations using core metabolic models coupled with phylogenetic analysis. In conclusion, we predict accurate energy yields based on our improved annotations in energy biosynthesis pathways and the implementation of diverse ETC reactions across the microbial tree of life. We highlighted missing annotations that were essential to energy biosynthesis in our models. We examine the diversity of these pathways across all microbial life and enable the scientific community to explore the analyses generated from this large-scale analysis of over 8000 microbial genomes.« less

Modeling central metabolism and energy biosynthesis across microbial life.

PubMed

Edirisinghe, Janaka N; Weisenhorn, Pamela; Conrad, Neal; Xia, Fangfang; Overbeek, Ross; Stevens, Rick L; Henry, Christopher S

2016-08-08

Automatically generated bacterial metabolic models, and even some curated models, lack accuracy in predicting energy yields due to poor representation of key pathways in energy biosynthesis and the electron transport chain (ETC). Further compounding the problem, complex interlinking pathways in genome-scale metabolic models, and the need for extensive gapfilling to support complex biomass reactions, often results in predicting unrealistic yields or unrealistic physiological flux profiles. To overcome this challenge, we developed methods and tools ( http://coremodels.mcs.anl.gov ) to build high quality core metabolic models (CMM) representing accurate energy biosynthesis based on a well studied, phylogenetically diverse set of model organisms. We compare these models to explore the variability of core pathways across all microbial life, and by analyzing the ability of our core models to synthesize ATP and essential biomass precursors, we evaluate the extent to which the core metabolic pathways and functional ETCs are known for all microbes. 6,600 (80 %) of our models were found to have some type of aerobic ETC, whereas 5,100 (62 %) have an anaerobic ETC, and 1,279 (15 %) do not have any ETC. Using our manually curated ETC and energy biosynthesis pathways with no gapfilling at all, we predict accurate ATP yields for nearly 5586 (70 %) of the models under aerobic and anaerobic growth conditions. This study revealed gaps in our knowledge of the central pathways that result in 2,495 (30 %) CMMs being unable to produce ATP under any of the tested conditions. We then established a methodology for the systematic identification and correction of inconsistent annotations using core metabolic models coupled with phylogenetic analysis. We predict accurate energy yields based on our improved annotations in energy biosynthesis pathways and the implementation of diverse ETC reactions across the microbial tree of life. We highlighted missing annotations that were essential to energy biosynthesis in our models. We examine the diversity of these pathways across all microbial life and enable the scientific community to explore the analyses generated from this large-scale analysis of over 8000 microbial genomes.

Effect of concentrate feeding method on the performance of dairy cows in early to mid lactation.

PubMed

Purcell, P J; Law, R A; Gordon, A W; McGettrick, S A; Ferris, C P

2016-04-01

The objective of the current study was to determine the effects of concentrate feeding method on milk yield and composition, dry matter (DM) intake (DMI), body weight and body condition score, reproductive performance, energy balance, and blood metabolites of housed (i.e., accommodated indoors) dairy cows in early to mid lactation. Eighty-eight multiparous Holstein-Friesian cows were managed on 1 of 4 concentrate feeding methods (CFM; 22 cows per CFM) for the first 21 wk postpartum. Cows on all 4 CFM were offered grass silage plus maize silage (in a 70:30 ratio on a DM basis) ad libitum throughout the study. In addition, cows had a target concentrate allocation of 11 kg/cow per day (from d 13 postpartum) via 1 of 4 CFM, consisting of (1) offered on a flat-rate basis via an out-of-parlor feeding system, (2) offered based on individual cow's milk yields in early lactation via an out-of-parlor feeding system, (3) offered as part of a partial mixed ration (target intake of 5 kg/cow per day) with additional concentrate offered based on individual cow's milk yields in early lactation via an out-of-parlor feeding system, and (4) offered as part of a partial mixed ration containing a fixed quantity of concentrate for each cow in the group. In addition, all cows were offered 1 kg/cow per day of concentrate pellets via an in-parlor feeding system. We detected no effect of CFM on concentrate or total DMI, mean daily milk yield, concentrations and yields of milk fat and protein, or metabolizable energy intakes, requirements, or balances throughout the study. We also found no effects of CFM on mean or final body weight, mean or final body condition score, conception rates to first service, or any of the blood metabolites examined. The results of this study suggest that CFM has little effect on the overall performance of higher-yielding dairy cows in early to mid lactation when offered diets based on conserved forages. Copyright © 2016 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Intrinsic light yield and light loss coefficient of Bi4Ge3O12 single crystals

NASA Astrophysics Data System (ADS)

Yawai, Nattasuda; Chewpraditkul, Weerapong; Wanarak, Chalerm; Nikl, Martin; Ratanatongchai, Wichian

2014-10-01

In this paper we present the scintillation properties of polished Bi4Ge3O12 (BGO) crystals grown by the Bridgman method. The light yield (LY) and energy resolution were measured using XP5200B photomultiplier. At 662 keV γ-rays, high LY of 9680 photons/MeV and good energy resolution of 8.6% were obtained for a 5 × 5 × 1 mm3 BGO sample. The intrinsic LY and light loss coefficient were evaluated. The photofraction in pulse height spectrum of 662 keV γ-rays and the mass attenuation coefficient at 59.5 and 662 keV γ-rays were also determined and compared with the theoretical ones calculated using the WinXCom program.

Sub-barrier radioactive ion beam investigations using a new methodology and analysis for the stacked target technique

NASA Astrophysics Data System (ADS)

Fisichella, M.; Shotter, A. C.; Di Pietro, A.; Figuera, P.; Lattuada, M.; Marchetta, C.; Privitera, V.; Romano, L.; Ruiz, C.; Zadro, M.

2015-12-01

For low energy reaction studies involving radioactive ion beams, the experimental reaction yields are generally small due to the low intensity of the beams. For this reason, the stacked target technique has been often used to measure excitation functions. This technique offers considerable advantages since the reaction cross-section at several energies can be simultaneously measured. In a further effort to increase yields, thick targets are also employed. The main disadvantage of the method is the degradation of the beam quality as it passes through the stack due to the statistical nature of energy loss processes and any nonuniformity of the stacked targets. This degradation can lead to ambiguities of associating effective beam energies to reaction product yields for the targets within the stack and, as a consequence, to an error in the determination of the excitation function for the reaction under study. A thorough investigation of these ambiguities is reported, and a best practice procedure of analyzing data obtained using the stacked target technique with radioactive ion beams is recommended. Using this procedure a re-evaluation is reported of some previously published sub-barrier fusion data in order to demonstrate the possibility of misinterpretations of derived excitation functions. In addition, this best practice procedure has been used to evaluate, from a new data set, the sub-barrier fusion excitation function for the reaction 6Li+120Sn .

Glycolytic strategy as a tradeoff between energy yield and protein cost

PubMed Central

Flamholz, Avi; Noor, Elad; Bar-Even, Arren; Liebermeister, Wolfram; Milo, Ron

2013-01-01

Contrary to the textbook portrayal of glycolysis as a single pathway conserved across all domains of life, not all sugar-consuming organisms use the canonical Embden–Meyerhoff–Parnass (EMP) glycolytic pathway. Prokaryotic glucose metabolism is particularly diverse, including several alternative glycolytic pathways, the most common of which is the Entner–Doudoroff (ED) pathway. The prevalence of the ED pathway is puzzling as it produces only one ATP per glucose—half as much as the EMP pathway. We argue that the diversity of prokaryotic glucose metabolism may reflect a tradeoff between a pathway’s energy (ATP) yield and the amount of enzymatic protein required to catalyze pathway flux. We introduce methods for analyzing pathways in terms of thermodynamics and kinetics and show that the ED pathway is expected to require several-fold less enzymatic protein to achieve the same glucose conversion rate as the EMP pathway. Through genomic analysis, we further show that prokaryotes use different glycolytic pathways depending on their energy supply. Specifically, energy-deprived anaerobes overwhelmingly rely upon the higher ATP yield of the EMP pathway, whereas the ED pathway is common among facultative anaerobes and even more common among aerobes. In addition to demonstrating how protein costs can explain the use of alternative metabolic strategies, this study illustrates a direct connection between an organism’s environment and the thermodynamic and biochemical properties of the metabolic pathways it employs. PMID:23630264

Efficient multidimensional free energy calculations for ab initio molecular dynamics using classical bias potentials

NASA Astrophysics Data System (ADS)

VandeVondele, Joost; Rothlisberger, Ursula

2000-09-01

We present a method for calculating multidimensional free energy surfaces within the limited time scale of a first-principles molecular dynamics scheme. The sampling efficiency is enhanced using selected terms of a classical force field as a bias potential. This simple procedure yields a very substantial increase in sampling accuracy while retaining the high quality of the underlying ab initio potential surface and can thus be used for a parameter free calculation of free energy surfaces. The success of the method is demonstrated by the applications to two gas phase molecules, ethane and peroxynitrous acid, as test case systems. A statistical analysis of the results shows that the entire free energy landscape is well converged within a 40 ps simulation at 500 K, even for a system with barriers as high as 15 kcal/mol.

Diffusion-controlled reactions modeling in Geant4-DNA

NASA Astrophysics Data System (ADS)

Karamitros, M.; Luan, S.; Bernal, M. A.; Allison, J.; Baldacchino, G.; Davidkova, M.; Francis, Z.; Friedland, W.; Ivantchenko, V.; Ivantchenko, A.; Mantero, A.; Nieminem, P.; Santin, G.; Tran, H. N.; Stepan, V.; Incerti, S.

2014-10-01

Context Under irradiation, a biological system undergoes a cascade of chemical reactions that can lead to an alteration of its normal operation. There are different types of radiation and many competing reactions. As a result the kinetics of chemical species is extremely complex. The simulation becomes then a powerful tool which, by describing the basic principles of chemical reactions, can reveal the dynamics of the macroscopic system. To understand the dynamics of biological systems under radiation, since the 80s there have been on-going efforts carried out by several research groups to establish a mechanistic model that consists in describing all the physical, chemical and biological phenomena following the irradiation of single cells. This approach is generally divided into a succession of stages that follow each other in time: (1) the physical stage, where the ionizing particles interact directly with the biological material; (2) the physico-chemical stage, where the targeted molecules release their energy by dissociating, creating new chemical species; (3) the chemical stage, where the new chemical species interact with each other or with the biomolecules; (4) the biological stage, where the repairing mechanisms of the cell come into play. This article focuses on the modeling of the chemical stage. Method This article presents a general method of speeding-up chemical reaction simulations in fluids based on the Smoluchowski equation and Monte-Carlo methods, where all molecules are explicitly simulated and the solvent is treated as a continuum. The model describes diffusion-controlled reactions. This method has been implemented in Geant4-DNA. The keys to the new algorithm include: (1) the combination of a method to compute time steps dynamically with a Brownian bridge process to account for chemical reactions, which avoids costly fixed time step simulations; (2) a k-d tree data structure for quickly locating, for a given molecule, its closest reactants. The performance advantage is presented in terms of complexity, and the accuracy of the new algorithm is demonstrated by simulating radiation chemistry in the context of the Geant4-DNA project. Application The time-dependent radiolytic yields of the main chemical species formed after irradiation are computed for incident protons at different energies (from 50 MeV to 500 keV). Both the time-evolution and energy dependency of the yields are discussed. The evolution, at one microsecond, of the yields of hydroxyls and solvated electrons with respect to the linear energy transfer is compared to theoretical and experimental data. According to our results, at high linear energy transfer, modeling radiation chemistry in the trading compartment representation might be adopted.

In-situ determination of energy species yields of intense particle beams

DOEpatents

Kugel, H.W.; Kaita, R.

1983-09-26

Objects of the present invention are provided for a particle beam having a full energy component at least as great as 25 keV, which is directed onto a beamstop target, such that Rutherford backscattering, preferably near-surface backscattering occurs. The geometry, material composition and impurity concentration of the beam stop are predetermined, using any suitable conventional technique. The energy-yield characteristic response of backscattered particles is measured over a range of angles using a fast ion electrostatic analyzer having a microchannel plate array at its focal plane. The knee of the resulting yield curve, on a plot of yield versus energy, is analyzed to determine the energy species components of various beam particles having the same mass.

C2 Fragmentation Energy of C60 Revisited: Theory Disagrees with Most Experiments

NASA Technical Reports Server (NTRS)

Boese, A. Daniel; Scuseria, Gustavo E.

1998-01-01

Following our earlier work on the subject, we have carried out density functional theory (DFT) and second-order Moller-Plesset perturbation theory (MP2) calculations of the dissociation energy of the reaction C60 yields C58 + C2 using polarized basis sets and geometries optimized with DFT methods. The present theoretical results support an electronic fragmentation energy D(sub e) around 10-11 eV in disagreement with most experimental results that place the dissociation energy D(sub o) (including zero point energy) around 7-8 eV. The plausible errors remaining in the theoretical calculations are unlikely to account for this big difference (2-4 eV).

Angular and velocity distributions of tungsten sputtered by low energy argon ions

NASA Astrophysics Data System (ADS)

Marenkov, E.; Nordlund, K.; Sorokin, I.; Eksaeva, A.; Gutorov, K.; Jussila, J.; Granberg, F.; Borodin, D.

2017-12-01

Sputtering by ions with low near-threshold energies is investigated. Experiments and simulations are conducted for tungsten sputtering by low-energy, 85-200 eV Ar atoms. The angular distributions of sputtered particles are measured. A new method for molecular dynamics simulation of sputtering taking into account random crystallographic surface orientation is developed, and applied for the case under consideration. The simulations approximate experimental results well. At low energies the distributions acquire "butterfly-like" shape with lower sputtering yields for close to normal angles comparing to the cosine distribution. The energy distributions of sputtered particles were simulated. The Thompson distribution remains valid down to near-threshold 85 eV case.

Solvent Assisted Delamination Crack Growth Behavior of Amorphous Thermoplastic Materials

DTIC Science & Technology

1989-02-01

72CRD285. October 1972. 4. Standard Method of Test for Plane- Strain Fracture Toughness of Metallic Materials. 1988 Annual Book of ASTM Standards, Technical...intensity factor K I or the associated strain energy release rate, G I . ASTM compact tension test yields stress intensity factor, KI, via Equation 1...are such that a constant deadweight load results in increasing strain energy release rate with increasing crack length. Figure 3 shows the neat resin

Evaluation of preservation methods for improving biogas production and enzymatic conversion yields of annual crops

PubMed Central

2011-01-01

Background The use of energy crops and agricultural residues is expected to increase to fulfil the legislative demands of bio-based components in transport fuels. Ensiling methods, adapted from the feed sector, are suitable storage methods to preserve fresh crops throughout the year for, for example, biogas production. Various preservation methods, namely ensiling with and without acid addition for whole crop maize, fibre hemp and faba bean were investigated. For the drier fibre hemp, alkaline urea treatment was studied as well. These treatments were also explored as mild pretreatment methods to improve the disassembly and hydrolysis of these lignocellulosic substrates. Results The investigated storage treatments increased the availability of the substrates for biogas production from hemp and in most cases from whole maize but not from faba bean. Ensiling of hemp, without or with addition of formic acid, increased methane production by more than 50% compared to fresh hemp. Ensiling resulted in substantially increased methane yields also from maize, and the use of formic acid in ensiling of maize further enhanced methane yields by 16%, as compared with fresh maize. Ensiled faba bean, in contrast, yielded somewhat less methane than the fresh material. Acidic additives preserved and even increased the amount of the valuable water-soluble carbohydrates during storage, which affected most significantly the enzymatic hydrolysis yield of maize. However, preservation without additives decreased the enzymatic hydrolysis yield especially in maize, due to its high content of soluble sugars that were already converted to acids during storage. Urea-based preservation significantly increased the enzymatic hydrolysability of hemp. Hemp, preserved with urea, produced the highest carbohydrate increase of 46% in enzymatic hydrolysis as compared to the fresh material. Alkaline pretreatment conditions of hemp improved also the methane yields. Conclusions The results of the present work show that ensiling and alkaline preservation of fresh crop materials are useful pretreatment methods for methane production. Improvements in enzymatic hydrolysis were also promising. While all three crops still require a more powerful pretreatment to release the maximum amount of carbohydrates, anaerobic preservation is clearly a suitable storage and pretreatment method prior to production of platform sugars from fresh crops. PMID:21771298

Passive designs and renewable energy systems optimization of a net zero energy building in Embrun/France

NASA Astrophysics Data System (ADS)

Harkouss, F.; Biwole, P. H.; Fardoun, F.

2018-05-01

Buildings’ optimization is a smart method to inspect the available design choices starting from passive strategies, to energy efficient systems and finally towards the adequate renewable energy system to be implemented. This paper outlines the methodology and the cost-effectiveness potential for optimizing the design of net-zero energy building in a French city; Embrun. The non-dominated sorting genetic algorithm is chosen in order to minimize thermal, electrical demands and life cycle cost while reaching the net zero energy balance; and thus getting the Pareto-front. Elimination and Choice Expressing the Reality decision making method is applied to the Pareto-front so as to obtain one optimal solution. A wide range of energy efficiency measures are investigated, besides solar energy systems are employed to produce required electricity and hot water for domestic purposes. The results indicate that the appropriate selection of the passive parameters is very important and critical in reducing the building energy consumption. The optimum design parameters yield to a decrease of building’s thermal loads and life cycle cost by 32.96% and 14.47% respectively.

Barrierless Reactions with Loose Transition States Govern the Yields and Lifetimes of Organic Nitrates Derived from Isoprene

EPA Science Inventory

The chemical reaction mechanism of NO addition to two β and δ isoprene hydroxy–peroxy radical isomers is examined in detail using density functional theory, coupled cluster methods, and the energy resolved master equation formalism to provide estimates of rate co...

Screening and identification of glyceollins and their metabolites by electrospray ionization tandem mass spectrometry with precursor ion scanning

USDA-ARS?s Scientific Manuscript database

A method has been developed for screening glyceollins and their metabolites based upon precursor ion scanning. Under higher-energy collision conditions, employing a triple quadrupole mass spectrometer in the negative ion mode, deprotonated glyceollin precursors yield a diagnostic radical product ion...

Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations

PubMed Central

2017-01-01

In order to reliably predict and understand the breathing behavior of highly flexible metal–organic frameworks from thermodynamic considerations, an accurate estimation of the free energy difference between their different metastable states is a prerequisite. Herein, a variety of free energy estimation methods are thoroughly tested for their ability to construct the free energy profile as a function of the unit cell volume of MIL-53(Al). The methods comprise free energy perturbation, thermodynamic integration, umbrella sampling, metadynamics, and variationally enhanced sampling. A series of molecular dynamics simulations have been performed in the frame of each of the five methods to describe structural transformations in flexible materials with the volume as the collective variable, which offers a unique opportunity to assess their computational efficiency. Subsequently, the most efficient method, umbrella sampling, is used to construct an accurate free energy profile at different temperatures for MIL-53(Al) from first principles at the PBE+D3(BJ) level of theory. This study yields insight into the importance of the different aspects such as entropy contributions and anharmonic contributions on the resulting free energy profile. As such, this thorough study provides unparalleled insight in the thermodynamics of the large structural deformations of flexible materials. PMID:29131647

Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations.

PubMed

Demuynck, Ruben; Rogge, Sven M J; Vanduyfhuys, Louis; Wieme, Jelle; Waroquier, Michel; Van Speybroeck, Veronique

2017-12-12

In order to reliably predict and understand the breathing behavior of highly flexible metal-organic frameworks from thermodynamic considerations, an accurate estimation of the free energy difference between their different metastable states is a prerequisite. Herein, a variety of free energy estimation methods are thoroughly tested for their ability to construct the free energy profile as a function of the unit cell volume of MIL-53(Al). The methods comprise free energy perturbation, thermodynamic integration, umbrella sampling, metadynamics, and variationally enhanced sampling. A series of molecular dynamics simulations have been performed in the frame of each of the five methods to describe structural transformations in flexible materials with the volume as the collective variable, which offers a unique opportunity to assess their computational efficiency. Subsequently, the most efficient method, umbrella sampling, is used to construct an accurate free energy profile at different temperatures for MIL-53(Al) from first principles at the PBE+D3(BJ) level of theory. This study yields insight into the importance of the different aspects such as entropy contributions and anharmonic contributions on the resulting free energy profile. As such, this thorough study provides unparalleled insight in the thermodynamics of the large structural deformations of flexible materials.

Assessment of TMY generation methods for solar power production estimation

NASA Astrophysics Data System (ADS)

Zebner, H.

2010-09-01

This paper deals with the evaluation of different methods commonly employed in the solar power industry for the generation of representative data sets with solar resource information and further climate parameters. The quality of energy yield simulation data sets is defined by the accuracy of the data source (e. g. measurement device or calculation model) and its representativeness for the typical meteorological conditions at the location of the investigated power plant site. Supposing that data with high accuracy is available the next challenge is to prepare a best-possible input data set for the energy production simulation software. Such programs are often limited to the simulation of one-year data sets with hourly frequency (i. e. 8760 values). The data set shall therefore contain values which are most representative for each hour of the year and reflect the dynamical behaviour of the resource. As simple averaging of long-term data would not fulfil these requirements, certain methods for selecting such a typical meteorological year (TMY) have been developed in recent years. Presently, there are three to four different methods recommended in scientific literature or suggested by practitioners in the solar industry. The evaluation in this paper seeks to test the most commonly used methods with high precision data from the baseline surface radiation network (BSRN). From a long-term time series retrieved from a station in a region suitable for the development of solar power plants a TMY is created by utilizing different generation methods. The resulting data set is then compared to the average over all years in order to evaluate the general representativeness. As the plant operator is interested in the average production over the life time of a plant the result of an energy yield simulation performed with each of the different data set is then compared to the mean production gained by simulating the yield of for each single year and then averaging the results obtained for the individual years. As outcome of this evaluation information on the meteorological representativeness and suitability for energy production estimation of each method is achieved. This is regarded as an important step in assuring the validity of production forecasts based on TMYs in the context of solar power plant development - an area which is characterised by very specific needs for solar input values (e. g. DNI) and lack in the concurrent availability of additional parameters such as temperature and humidity.

Determination of denudation rates by the measurement of meteoric 10Be in Guadiana river sediment samples (Spain) by low-energy AMS.

PubMed

Padilla, S; López-Gutiérrez, J M; Sampath, D M R; Boski, T; Nieto, J M; García-León, M

2018-09-01

The concentration of meteoric 10 Be in estuarine sediment samples has been measured by Spanish Accelerator for Radionuclides Analysis (SARA) at CNA and subsequently used to assess the denudation rate in Guadiana river basin together with the sediment budget method, on both sides of the frontier between Spain and Portugal. The two methods yielded coincident results. The estimation by the 10 Be method gave the denudation rate of (0.76 ± 0.10) × 10 -2  cm/y. After correcting for an approximate 80% attenuation of the sediment discharge into the ocean, caused by the river dams, the sediment budget method yielded the rate of (0.77 ± 0.17) × 10 -2  cm/y. Copyright © 2018 Elsevier Ltd. All rights reserved.

Life-cycle analysis of greenhouse gas emissions from renewable jet fuel production.

PubMed

de Jong, Sierk; Antonissen, Kay; Hoefnagels, Ric; Lonza, Laura; Wang, Michael; Faaij, André; Junginger, Martin

2017-01-01

The introduction of renewable jet fuel (RJF) is considered an important emission mitigation measure for the aviation industry. This study compares the well-to-wake (WtWa) greenhouse gas (GHG) emission performance of multiple RJF conversion pathways and explores the impact of different co-product allocation methods. The insights obtained in this study are of particular importance if RJF is included as an emission mitigation instrument in the global Carbon Offsetting and Reduction Scheme for International Aviation (CORSIA). Fischer-Tropsch pathways yield the highest GHG emission reduction compared to fossil jet fuel (86-104%) of the pathways in scope, followed by Hydrothermal Liquefaction (77-80%) and sugarcane- (71-75%) and corn stover-based Alcohol-to-Jet (60-75%). Feedstock cultivation, hydrogen and conversion inputs were shown to be major contributors to the overall WtWa GHG emission performance. The choice of allocation method mainly affects pathways yielding high shares of co-products or producing co-products which effectively displace carbon intensive products (e.g., electricity). Renewable jet fuel can contribute to significant reduction of aviation-related GHG emissions, provided the right feedstock and conversion technology are used. The GHG emission performance of RJF may be further improved by using sustainable hydrogen sources or applying carbon capture and storage. Based on the character and impact of different co-product allocation methods, we recommend using energy and economic allocation (for non-energy co-products) at a global level, as it leverages the universal character of energy allocation while adequately valuing non-energy co-products.

Thoracic-abdominal imaging with a novel dual-layer spectral detector CT: intra-individual comparison of image quality and radiation dose with 128-row single-energy acquisition.

PubMed

Haneder, Stefan; Siedek, Florian; Doerner, Jonas; Pahn, Gregor; Grosse Hokamp, Nils; Maintz, David; Wybranski, Christian

2018-01-01

Background A novel, multi-energy, dual-layer spectral detector computed tomography (SDCT) is commercially available now with the vendor's claim that it yields the same or better quality of polychromatic, conventional CT images like modern single-energy CT scanners without any radiation dose penalty. Purpose To intra-individually compare the quality of conventional polychromatic CT images acquired with a dual-layer spectral detector (SDCT) and the latest generation 128-row single-energy-detector (CT128) from the same manufacturer. Material and Methods Fifty patients underwent portal-venous phase, thoracic-abdominal CT scans with the SDCT and prior CT128 imaging. The SDCT scanning protocol was adapted to yield a similar estimated dose length product (DLP) as the CT128. Patient dose optimization by automatic tube current modulation and CT image reconstruction with a state-of-the-art iterative algorithm were identical on both scanners. CT image contrast-to-noise ratio (CNR) was compared between the SDCT and CT128 in different anatomic structures. Image quality and noise were assessed independently by two readers with 5-point-Likert-scales. Volume CT dose index (CTDI vol ), and DLP were recorded and normalized to 68 cm acquisition length (DLP 68 ). Results The SDCT yielded higher mean CNR values of 30.0% ± 2.0% (26.4-32.5%) in all anatomic structures ( P < 0.001) and excellent scores for qualitative parameters surpassing the CT128 (all P < 0.0001) with substantial inter-rater agreement (κ ≥ 0.801). Despite adapted scan protocols the SDCT yielded lower values for CTDI vol (-10.1 ± 12.8%), DLP (-13.1 ± 13.9%), and DLP 68 (-15.3 ± 16.9%) than the CT128 (all P < 0.0001). Conclusion The SDCT scanner yielded better CT image quality compared to the CT128 and lower radiation dose parameters.

Asetek's Warm-Water Liquid Cooling System Yields Energy Cost Savings at

Science.gov Websites

NREL | Energy Systems Integration Facility | NREL Asetek Asetek's Warm-Water Liquid Cooling System Yields Energy Cost Savings at NREL Asetek's RackCDU liquid cooling system was installed and tested at the Energy Systems Integration Facility's (ESIF's) ultra-energy-efficient high-performance

Microscopic predictions of fission yields based on the time dependent GCM formalism

NASA Astrophysics Data System (ADS)

Regnier, D.; Dubray, N.; Schunck, N.; Verrière, M.

2016-03-01

Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r-process to fuel cycle optimization in nuclear energy. The need for a predictive theory applicable where no data is available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. One of the most promising theoretical frameworks is the time-dependent generator coordinate method (TDGCM) applied under the Gaussian overlap approximation (GOA). Previous studies reported promising results by numerically solving the TDGCM+GOA equation with a finite difference technique. However, the computational cost of this method makes it difficult to properly control numerical errors. In addition, it prevents one from performing calculations with more than two collective variables. To overcome these limitations, we developed the new code FELIX-1.0 that solves the TDGCM+GOA equation based on the Galerkin finite element method. In this article, we briefly illustrate the capabilities of the solver FELIX-1.0, in particular its validation for n+239Pu low energy induced fission. This work is the result of a collaboration between CEA,DAM,DIF and LLNL on nuclear fission theory.

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

Dholabhai, Pratik P., E-mail: pratik.dholabhai@asu.ed; Anwar, Shahriar, E-mail: anwar@asu.ed; Adams, James B., E-mail: jim.adams@asu.ed

Kinetic lattice Monte Carlo (KLMC) model is developed for investigating oxygen vacancy diffusion in praseodymium-doped ceria. The current approach uses a database of activation energies for oxygen vacancy migration, calculated using first-principles, for various migration pathways in praseodymium-doped ceria. Since the first-principles calculations revealed significant vacancy-vacancy repulsion, we investigate the importance of that effect by conducting simulations with and without a repulsive interaction. Initially, as dopant concentrations increase, vacancy concentration and thus conductivity increases. However, at higher concentrations, vacancies interfere and repel one another, and dopants trap vacancies, creating a 'traffic jam' that decreases conductivity, which is consistent with themore » experimental findings. The modeled effective activation energy for vacancy migration slightly increased with increasing dopant concentration in qualitative agreement with the experiment. The current methodology comprising a blend of first-principle calculations and KLMC model provides a very powerful fundamental tool for predicting the optimal dopant concentration in ceria related materials. -- graphical abstract: Ionic conductivity in praseodymium doped ceria as a function of dopant concentration calculated using the kinetic lattice Monte Carlo vacancy-repelling model, which predicts the optimal composition for achieving maximum conductivity. Display Omitted Research highlights: {yields} KLMC method calculates the accurate time-dependent diffusion of oxygen vacancies. {yields} KLMC-VR model predicts a dopant concentration of {approx}15-20% to be optimal in PDC. {yields} At higher dopant concentration, vacancies interfere and repel one another, and dopants trap vacancies. {yields} Activation energy for vacancy migration increases as a function of dopant content« less

Compressive properties of commercially available polyurethane foams as mechanical models for osteoporotic human cancellous bone

PubMed Central

Patel, Purvi SD; Shepherd, Duncan ET; Hukins, David WL

2008-01-01

Background Polyurethane (PU) foam is widely used as a model for cancellous bone. The higher density foams are used as standard biomechanical test materials, but none of the low density PU foams are universally accepted as models for osteoporotic (OP) bone. The aim of this study was to determine whether low density PU foam might be suitable for mimicking human OP cancellous bone. Methods Quasi-static compression tests were performed on PU foam cylinders of different lengths (3.9 and 7.7 mm) and of different densities (0.09, 0.16 and 0.32 g.cm-3), to determine the Young's modulus, yield strength and energy absorbed to yield. Results Young's modulus values were 0.08–0.93 MPa for the 0.09 g.cm-3 foam and from 15.1–151.4 MPa for the 0.16 and 0.32 g.cm-3 foam. Yield strength values were 0.01–0.07 MPa for the 0.09 g.cm-3 foam and from 0.9–4.5 MPa for the 0.16 and 0.32 g.cm-3 foam. The energy absorbed to yield was found to be negligible for all foam cylinders. Conclusion Based on these results, it is concluded that 0.16 g.cm-3 PU foam may prove to be suitable as an OP cancellous bone model when fracture stress, but not energy dissipation, is of concern. PMID:18844988

An energy analysis of torrefaction for upgrading microalga residue as a solid fuel.

PubMed

Chen, Wei-Hsin; Huang, Ming-Yueh; Chang, Jo-Shu; Chen, Chun-Yen; Lee, Wen-Jhy

2015-06-01

The torrefaction characteristics and energy utilization of microalga Chlamydomonas sp. JSC4 (C. sp. JSC4) residue under the combination of temperature and duration are studied by examining contour maps. The torrefaction temperature on the contour line of solid yield has a trend to linearly decrease with increasing duration. An index of relative energy efficiency (REE) is introduced to identify the performance of energy utilization for upgrading biomass. For a fixed energy yield, the optimal operation can be found to maximize the heating value of the biomass and minimize the solid yield. The energy utilization under the combination of a high temperature and a short duration is more efficient than that of a low temperature and a long duration. The maximum REE along the contour line of energy yield is always exhibited at the highest temperature (300°C) where the energy efficiency can be enlarged by a factor of at least 2.36. Copyright © 2015 Elsevier Ltd. All rights reserved.

Monte Carlo proton dose calculations using a radiotherapy specific dual-energy CT scanner for tissue segmentation and range assessment

NASA Astrophysics Data System (ADS)

Almeida, Isabel P.; Schyns, Lotte E. J. R.; Vaniqui, Ana; van der Heyden, Brent; Dedes, George; Resch, Andreas F.; Kamp, Florian; Zindler, Jaap D.; Parodi, Katia; Landry, Guillaume; Verhaegen, Frank

2018-06-01

Proton beam ranges derived from dual-energy computed tomography (DECT) images from a dual-spiral radiotherapy (RT)-specific CT scanner were assessed using Monte Carlo (MC) dose calculations. Images from a dual-source and a twin-beam DECT scanner were also used to establish a comparison to the RT-specific scanner. Proton ranges extracted from conventional single-energy CT (SECT) were additionally performed to benchmark against literature values. Using two phantoms, a DECT methodology was tested as input for GEANT4 MC proton dose calculations. Proton ranges were calculated for different mono-energetic proton beams irradiating both phantoms; the results were compared to the ground truth based on the phantom compositions. The same methodology was applied in a head-and-neck cancer patient using both SECT and dual-spiral DECT scans from the RT-specific scanner. A pencil-beam-scanning plan was designed, which was subsequently optimized by MC dose calculations, and differences in proton range for the different image-based simulations were assessed. For phantoms, the DECT method yielded overall better material segmentation with  >86% of the voxel correctly assigned for the dual-spiral and dual-source scanners, but only 64% for a twin-beam scanner. For the calibration phantom, the dual-spiral scanner yielded range errors below 1.2 mm (0.6% of range), like the errors yielded by the dual-source scanner (<1.1 mm, <0.5%). With the validation phantom, the dual-spiral scanner yielded errors below 0.8 mm (0.9%), whereas SECT yielded errors up to 1.6 mm (2%). For the patient case, where the absolute truth was missing, proton range differences between DECT and SECT were on average in  ‑1.2  ±  1.2 mm (‑0.5%  ±  0.5%). MC dose calculations were successfully performed on DECT images, where the dual-spiral scanner resulted in media segmentation and range accuracy as good as the dual-source CT. In the patient, the various methods showed relevant range differences.

Development of a CSP plant energy yield calculation tool applying predictive models to analyze plant performance sensitivities

NASA Astrophysics Data System (ADS)

Haack, Lukas; Peniche, Ricardo; Sommer, Lutz; Kather, Alfons

2017-06-01

At early project stages, the main CSP plant design parameters such as turbine capacity, solar field size, and thermal storage capacity are varied during the techno-economic optimization to determine most suitable plant configurations. In general, a typical meteorological year with at least hourly time resolution is used to analyze each plant configuration. Different software tools are available to simulate the annual energy yield. Software tools offering a thermodynamic modeling approach of the power block and the CSP thermal cycle, such as EBSILONProfessional®, allow a flexible definition of plant topologies. In EBSILON, the thermodynamic equilibrium for each time step is calculated iteratively (quasi steady state), which requires approximately 45 minutes to process one year with hourly time resolution. For better presentation of gradients, 10 min time resolution is recommended, which increases processing time by a factor of 5. Therefore, analyzing a large number of plant sensitivities, as required during the techno-economic optimization procedure, the detailed thermodynamic simulation approach becomes impracticable. Suntrace has developed an in-house CSP-Simulation tool (CSPsim), based on EBSILON and applying predictive models, to approximate the CSP plant performance for central receiver and parabolic trough technology. CSPsim significantly increases the speed of energy yield calculations by factor ≥ 35 and has automated the simulation run of all predefined design configurations in sequential order during the optimization procedure. To develop the predictive models, multiple linear regression techniques and Design of Experiment methods are applied. The annual energy yield and derived LCOE calculated by the predictive model deviates less than ±1.5 % from the thermodynamic simulation in EBSILON and effectively identifies the optimal range of main design parameters for further, more specific analysis.

Modeling of life limiting phenomena in the discharge chamber of an electron bombardment ion thruster

NASA Technical Reports Server (NTRS)

Handoo, Arvind K.; Ray, Pradosh K.

1991-01-01

An experimental facility to study the low energy sputtering of metal surfaces with ions produced by an ion gun is described. The energy of the ions ranged from 10 to 500 eV. Cesium ions with energies from 100 to 500 eV were used initially to characterize the operation of the ion gun. Next, argon and xenon ions were used to measure the sputtering yields of cobalt (Co), Cadmium (Cd), and Chromium (Cr) at an operating temperature of 2x10(exp -5) Torr. The ion current ranged from 0.0135 micro-A at 500 eV. The targets were electroplated on a copper substrate. The surface density of the electroplated material was approx. 50 micro-g/sq cm. The sputtered atoms were collected on an aluminum foil surrounding the target. Radioactive tracers were used to measure the sputtering yields. The sputtering yields of Cr were found to be much higher than those of Co and Cd. The yields of Co and Cd were comparable, with Co providing the higher yields. Co and Cd targets were observed to sputter at energies as low as 10 eV for both argon and xenon ions. The Cr yields could not be measured below 20 eV for argon ions and 15 eV for xenon ions. On a linear scale the yield energy curves near the threshold energies exhibit a concave nature.

Extended methods using thick-targets for nuclear reaction data of radioactive isotopes

NASA Astrophysics Data System (ADS)

Ebata, Shuichiro; Aikawa, Masayuki; Imai, Shotaro

2017-09-01

The nuclear transmutation is a technology to dispose of radioactive wastes. However, we do not have enough basic data for its developments, such as thick-target yields (TTY) and the interaction cross sections for radioactive material. We suggest two methods to estimate the TTY using inverse kinematics and to obtain the excitation function of the interaction cross sections which is named the thick-target transmission (T3) method. We deduce the energy-dependent conversion relation between the TTYs of the original system and its inverse kinematics, which can be replaced to a constant coefficient in the high energy region. Furthermore we show the usefulness of the T3 method to investigate the excitation function of the 12C + 27Al reaction in the simulation.

Site-Specific Management of Miscanthus Genotypes for Combustion and Anaerobic Digestion: A Comparison of Energy Yields.

PubMed

Kiesel, Andreas; Nunn, Christopher; Iqbal, Yasir; Van der Weijde, Tim; Wagner, Moritz; Özgüven, Mensure; Tarakanov, Ivan; Kalinina, Olena; Trindade, Luisa M; Clifton-Brown, John; Lewandowski, Iris

2017-01-01

In Europe, the perennial C 4 grass miscanthus is currently mainly cultivated for energy generation via combustion. In recent years, anaerobic digestion has been identified as a promising alternative utilization pathway. Anaerobic digestion produces a higher-value intermediate (biogas), which can be upgraded to biomethane, stored in the existing natural gas infrastructure and further utilized as a transport fuel or in combined heat and power plants. However, the upgrading of the solid biomass into gaseous fuel leads to conversion-related energy losses, the level of which depends on the cultivation parameters genotype, location, and harvest date. Thus, site-specific crop management needs to be adapted to the intended utilization pathway. The objectives of this paper are to quantify (i) the impact of genotype, location and harvest date on energy yields of anaerobic digestion and combustion and (ii) the conversion losses of upgrading solid biomass into biogas. For this purpose, five miscanthus genotypes (OPM 3, 6, 9, 11, 14), three cultivation locations (Adana, Moscow, Stuttgart), and up to six harvest dates (August-March) were assessed. Anaerobic digestion yielded, on average, 35% less energy than combustion. Genotype, location, and harvest date all had significant impacts on the energy yield. For both, this is determined by dry matter yield and ash content and additionally by substrate-specific methane yield for anaerobic digestion and moisture content for combustion. Averaged over all locations and genotypes, an early harvest in August led to 25% and a late harvest to 45% conversion losses. However, each utilization option has its own optimal harvest date, determined by biomass yield, biomass quality, and cutting tolerance. By applying an autumn green harvest for anaerobic digestion and a delayed harvest for combustion, the conversion-related energy loss was reduced to an average of 18%. This clearly shows that the delayed harvest required to maintain biomass quality for combustion is accompanied by high energy losses through yield reduction over winter. The pre-winter harvest applied in the biogas utilization pathway avoids these yield losses and largely compensates for the conversion-related energy losses of anaerobic digestion.

Site-Specific Management of Miscanthus Genotypes for Combustion and Anaerobic Digestion: A Comparison of Energy Yields

PubMed Central

Kiesel, Andreas; Nunn, Christopher; Iqbal, Yasir; Van der Weijde, Tim; Wagner, Moritz; Özgüven, Mensure; Tarakanov, Ivan; Kalinina, Olena; Trindade, Luisa M.; Clifton-Brown, John; Lewandowski, Iris

2017-01-01

In Europe, the perennial C4 grass miscanthus is currently mainly cultivated for energy generation via combustion. In recent years, anaerobic digestion has been identified as a promising alternative utilization pathway. Anaerobic digestion produces a higher-value intermediate (biogas), which can be upgraded to biomethane, stored in the existing natural gas infrastructure and further utilized as a transport fuel or in combined heat and power plants. However, the upgrading of the solid biomass into gaseous fuel leads to conversion-related energy losses, the level of which depends on the cultivation parameters genotype, location, and harvest date. Thus, site-specific crop management needs to be adapted to the intended utilization pathway. The objectives of this paper are to quantify (i) the impact of genotype, location and harvest date on energy yields of anaerobic digestion and combustion and (ii) the conversion losses of upgrading solid biomass into biogas. For this purpose, five miscanthus genotypes (OPM 3, 6, 9, 11, 14), three cultivation locations (Adana, Moscow, Stuttgart), and up to six harvest dates (August–March) were assessed. Anaerobic digestion yielded, on average, 35% less energy than combustion. Genotype, location, and harvest date all had significant impacts on the energy yield. For both, this is determined by dry matter yield and ash content and additionally by substrate-specific methane yield for anaerobic digestion and moisture content for combustion. Averaged over all locations and genotypes, an early harvest in August led to 25% and a late harvest to 45% conversion losses. However, each utilization option has its own optimal harvest date, determined by biomass yield, biomass quality, and cutting tolerance. By applying an autumn green harvest for anaerobic digestion and a delayed harvest for combustion, the conversion-related energy loss was reduced to an average of 18%. This clearly shows that the delayed harvest required to maintain biomass quality for combustion is accompanied by high energy losses through yield reduction over winter. The pre-winter harvest applied in the biogas utilization pathway avoids these yield losses and largely compensates for the conversion-related energy losses of anaerobic digestion. PMID:28367151

Bone geometry, structure and mineral distribution using Dual energy X ray Absorptiometry (DXA)

NASA Technical Reports Server (NTRS)

Whalen, Robert; Cleek, Tammy

1993-01-01

Dual energy x-ray absorptiometry (DXA) is currently the most widely used method of analyzing regional and whole body changes in bone mineral content (BMC) and areal (g/sq cm) bone mineral density (BMD). However, BMC and BMD do not provide direct measures of long bone geometry, structure, or strength nor do regional measurements detect localized changes in other regions of the same bone. The capabilities of DXA can be enhanced significantly by special processing of pixel BMC data which yields cross-sectional geometric and structural information. We have extended this method of analysis in order to develop non-uniform structural beam models of long bones.

On the Heating of Ions in Noncylindrical Z-Pinches

NASA Astrophysics Data System (ADS)

Svirsky, E. B.

2018-01-01

The method proposed here for analyzing processes in a hot plasma of noncylindrical Z-pinches is based on separation of the group of high-energy ions into a special fraction. Such ions constitute an insignificant fraction ( 10%) of the total volume of the Z-pinch plasma, but these ions contribute the most to the formation of conditions in which the pinch becomes a source of nuclear fusion products and X-ray radiation. The method allows a quite correct approach to obtaining quantitative estimates of the plasma parameters, the nuclear fusion energy yield, and the features of neutron fluxes in experiments with Z-pinches.

Fission Product Yield Study of 235U, 238U and 239Pu Using Dual-Fission Ionization Chambers

NASA Astrophysics Data System (ADS)

Bhatia, C.; Fallin, B.; Howell, C.; Tornow, W.; Gooden, M.; Kelley, J.; Arnold, C.; Bond, E.; Bredeweg, T.; Fowler, M.; Moody, W.; Rundberg, R.; Rusev, G.; Vieira, D.; Wilhelmy, J.; Becker, J.; Macri, R.; Ryan, C.; Sheets, S.; Stoyer, M.; Tonchev, A.

2014-05-01

To resolve long-standing differences between LANL and LLNL regarding the correct fission basis for analysis of nuclear test data [M.B. Chadwick et al., Nucl. Data Sheets 111, 2891 (2010); H. Selby et al., Nucl. Data Sheets 111, 2891 (2010)], a collaboration between TUNL/LANL/LLNL has been established to perform high-precision measurements of neutron induced fission product yields. The main goal is to make a definitive statement about the energy dependence of the fission yields to an accuracy better than 2-3% between 1 and 15 MeV, where experimental data are very scarce. At TUNL, we have completed the design, fabrication and testing of three dual-fission chambers dedicated to 235U, 238U, and 239Pu. The dual-fission chambers were used to make measurements of the fission product activity relative to the total fission rate, as well as for high-precision absolute fission yield measurements. The activation method was employed, utilizing the mono-energetic neutron beams available at TUNL. Neutrons of 4.6, 9.0, and 14.5 MeV were produced via the 2H(d,n)3He reaction, and for neutrons at 14.8 MeV, the 3H(d,n)4He reaction was used. After activation, the induced γ-ray activity of the fission products was measured for two months using high-resolution HPGe detectors in a low-background environment. Results for the yield of seven fission fragments of 235U, 238U, and 239Pu and a comparison to available data at other energies are reported. For the first time results are available for neutron energies between 2 and 14 MeV.

Laser-induced-fluorescence spectroscopy for improved chemical analysis. Progress report, 1978-1983

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

Gelbwachs, J.A.

1983-09-01

This report summarizes the progress achieved over the past five years in the laser-induced fluorescence spectroscopy (LIFS) for improved chemical analysis program. Our initial efforts yielded significantly lower detection limits for trace elemental analysis by the use of both cw and pulsed laser excitations. New methods of LIFS were developed that were shown to overcome many of the traditional limitations to LIFS techniques. LIFS methods have been applied to yield fundamental scientific data that further the understanding of forces between atoms and other atoms and molecules. In recent work, two-photon ionization was combined with LIFS and applied, for the firstmore » time, to the study of energy transfer in ions.« less

Laser-induced-fluorescence spectroscopy for improved chemical analysis. Progress report, 1978-1983

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

Gelbwachs, J.A.

1983-09-01

This report summarizes the progress achieved over the past five years in the laser-induced-fluorescence spectroscopy (LIFS) for improved chemical-analysis program. Our initial efforts yielded significantly lower detection limits for trace elemental analysis by the use of both cw and pulsed-laser excitations. New methods of LIFS were developed that were shown to overcome many of the traditional limitations to LIFS techniques. LIFS methods have been applied to yield fundamental scientific data that further the understanding of forces between atoms and other atoms and molecules. In recent work, two-photon ionization was combined with LIFS and applied, for the first time, to themore » study of energy transfer in ions.« less

Satellite passive microwave detection of surface water inundation changes over the pan-Arctic from AMSR

NASA Astrophysics Data System (ADS)

Du, J.; Kimball, J. S.; Jones, L. A.; Watts, J. D.

2016-12-01

Climate is one of the key drivers of crop suitability and productivity in a region. The influence of climate and weather on the growing season determine the amount of time crops spend in each growth phase, which in turn impacts productivity and, more importantly, yields. Planting date can have a strong influence on yields with earlier planting generally resulting in higher yields, a sensitivity that is also present in some crop models. Furthermore, planting date is already changing and may continue, especially if longer growing seasons caused by future climate change drive early (or late) planting decisions. Crop models need an accurate method to predict plant date to allow these models to: 1) capture changes in crop management to adapt to climate change, 2) accurately model the timing of crop phenology, and 3) improve crop simulated influences on carbon, nutrient, energy, and water cycles. Previous studies have used climate as a predictor for planting date. Climate as a plant date predictor has more advantages than fixed plant dates. For example, crop expansion and other changes in land use (e.g., due to changing temperature conditions), can be accommodated without additional model inputs. As such, a new methodology to implement a predictive planting date based on climate inputs is added to the Accelerated Climate Model for Energy (ACME) Land Model (ALM). The model considers two main sources of climate data important for planting: precipitation and temperature. This method expands the current temperature threshold planting trigger and improves the estimated plant date in ALM. Furthermore, the precipitation metric for planting, which synchronizes the crop growing season with the wettest months, allows tropical crops to be introduced to the model. This presentation will demonstrate how the improved model enhances the ability of ALM to capture planting date compared with observations. More importantly, the impact of changing the planting date and introducing tropical crops will be explored. Those impacts include discussions on productivity, yield, and influences on carbon and energy fluxes.

Generalized Jastrow variational method for liquid3He-4He mixtures at T=0 K

NASA Astrophysics Data System (ADS)

Mirabbaszadeh, K.

1989-07-01

The ground state energy of a dilute solution of mass-3 fermions in liquid4He is analyzed by a variational procedure based on the Jastrow many body theory. The antisymmetry of the wave function for fermions is incorporated following the procedure given by Lado, Inguva, and Smith. A set of coupled integrodifferential equations is solved in the hypernetted chain approximation yielding expressions for the binding energy of3He-4He mixtures; the radial distribution function is given together with the total energy for various values of density and the interparticle separation r s.

Calculations of the Electron Energy Distribution Function in a Uranium Plasma by Analytic and Monte Carlo Techniques. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Bathke, C. G.

1976-01-01

Electron energy distribution functions were calculated in a U235 plasma at 1 atmosphere for various plasma temperatures and neutron fluxes. The distributions are assumed to be a summation of a high energy tail and a Maxwellian distribution. The sources of energetic electrons considered are the fission-fragment induced ionization of uranium and the electron induced ionization of uranium. The calculation of the high energy tail is reduced to an electron slowing down calculation, from the most energetic source to the energy where the electron is assumed to be incorporated into the Maxwellian distribution. The pertinent collisional processes are electron-electron scattering and electron induced ionization and excitation of uranium. Two distinct methods were employed in the calculation of the distributions. One method is based upon the assumption of continuous slowing and yields a distribution inversely proportional to the stopping power. An iteration scheme is utilized to include the secondary electron avalanche. In the other method, a governing equation is derived without assuming continuous electron slowing. This equation is solved by a Monte Carlo technique.

A simple method for determining stress intensity factors for a crack in bi-material interface

NASA Astrophysics Data System (ADS)

Morioka, Yuta

Because of violently oscillating nature of stress and displacement fields near the crack tip, it is difficult to obtain stress intensity factors for a crack between two dis-similar media. For a crack in a homogeneous medium, it is a common practice to find stress intensity factors through strain energy release rates. However, individual strain energy release rates do not exist for bi-material interface crack. Hence it is necessary to find alternative methods to evaluate stress intensity factors. Several methods have been proposed in the past. However they involve mathematical complexity and sometimes require additional finite element analysis. The purpose of this research is to develop a simple method to find stress intensity factors in bi-material interface cracks. A finite element based projection method is proposed in the research. It is shown that the projection method yields very accurate stress intensity factors for a crack in isotropic and anisotropic bi-material interfaces. The projection method is also compared to displacement ratio method and energy method proposed by other authors. Through comparison it is found that projection method is much simpler to apply with its accuracy comparable to that of displacement ratio method.

Performance evaluation of the inverse dynamics method for optimal spacecraft reorientation

NASA Astrophysics Data System (ADS)

Ventura, Jacopo; Romano, Marcello; Walter, Ulrich

2015-05-01

This paper investigates the application of the inverse dynamics in the virtual domain method to Euler angles, quaternions, and modified Rodrigues parameters for rapid optimal attitude trajectory generation for spacecraft reorientation maneuvers. The impact of the virtual domain and attitude representation is numerically investigated for both minimum time and minimum energy problems. Owing to the nature of the inverse dynamics method, it yields sub-optimal solutions for minimum time problems. Furthermore, the virtual domain improves the optimality of the solution, but at the cost of more computational time. The attitude representation also affects solution quality and computational speed. For minimum energy problems, the optimal solution can be obtained without the virtual domain with any considered attitude representation.

Preparation of biodiesel with the help of ultrasonic and hydrodynamic cavitation.

PubMed

Ji, Jianbing; Wang, Jianli; Li, Yongchao; Yu, Yunliang; Xu, Zhichao

2006-12-22

An alkali-catalyzed biodiesel production method with power ultrasonic (19.7 kHz) has been developed that allows a short reaction time and high yield because of emulsification and cavitation of the liquid-liquid immiscible system. Orthogonality experiments were employed to evaluate the effects of synthesis parameters. Furthermore, hydrodynamic cavitation was used for biodiesel production in comparison to ultrasonic method. Both methods were proved to be efficient, and time and energy saving for the preparation of biodiesel by transesterification of soybean oil.

Evapotranspiration from areas of native vegetation in west-central Florida

USGS Publications Warehouse

Bidlake, W.R.; Woodham, W.M.; Lopez, Miguel Angel

1996-01-01

The micrometeorological methods of energy-balance Bowen ratio and eddy correlation probably are suitable for determining evapotranspiration from unforested sites, but the aerodynamic effects of tall tree canopies need to be considered when the methods are used for forested sites. Potential evapotranspiration methods might not yield reliable estimates of evapotranspiration for all areas of native vegetation. Estimates of annual evapotranspiration ranged from 970 millimeters for a cypress swamp site to 1,060 millimeters for a pine flatwood site.

Synthesis of Biodiesel from Crude Palm Oil by Using Contact Glow Discharge Electrolysis

NASA Astrophysics Data System (ADS)

Saksono, Nelson; Aditya Siswosoebrotho, Danar; Pranata, Jeremia J. C.; Bismo, Setijo

2018-03-01

This research has evaluated the use of Contact Glow Discharge Electrolysis method in the synthesis of biodiesel. The purpose of this research is to get the synthesis process and biodiesel product. The solution used is the mix of Crude Palm Oil and methanol with molar ratio of 1:24, and catalyst of NaOH and KOH with variation of concentration 0.5% - 1.5%-wt. The result shows that the biodiesel can be made from transesterification reaction that may be initiated by radical methoxide. The use of electrolyte KOH is better than NaOH based on the yield of biodiesel and the energy consumption. The optimum yield reaches 97%, at the synthesis for 30 minutes with the use of KOH 1%-wt with the energy consumption of 1.32 kJ/mL.

Mass cultures of marine algae for energy farming in coastal deserts

NASA Astrophysics Data System (ADS)

Wagener, K.

1983-09-01

This paper provides a description of construction and subsequent operation of a seawater based system for biomass farming of micro-algae. Seawater was pumped through shallow artificial ponds located in coastal areas of Calabria, Italy. We describe pond construction, mixing procedure for micro algae mass cultures, optimization of the carbon and mineral nutrient budget, potential algal yields, methods for harvesting micro-algae, a source of energy to run the seawater pumps, and environmental variables of the pond system under subtropical conditions of Calabria, Italy.

Dissociation energy and photochemistry of NO[sub 3

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

Davis, H.F.; Kim, Bongsoo; Johnston, H.S.

1993-03-11

The photodissociation of NO[sub 3] was studied using the method of molecular beam photofragmentation translational spectroscopy. The existence of two photodissociation channels was confirmed under collision-free conditions. At excitation energies below D[sub 0](O-NO[sub 2]) for internally cold NO[sub 3], the authors observe a large quantum yield (0.70 [+-] 0.10 at 588 nm) for a concerted three-center rearrangement resulting in NO([sup 2][Pi]) + O[sub 2]([sup 3][Sigma][sub g][sup [minus

Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene

NASA Astrophysics Data System (ADS)

Kadioglu, Yelda; Santana, Juan A.; Özaydin, H. Duygu; Ersan, Fatih; Aktürk, O. Üzengi; Aktürk, Ethem; Reboredo, Fernando A.

2018-06-01

We have studied the structural stability of monolayer and bilayer arsenene (As) in the buckled (b) and washboard (w) phases with diffusion quantum Monte Carlo (DMC) and density functional theory (DFT) calculations. DMC yields cohesive energies of 2.826(2) eV/atom for monolayer b-As and 2.792(3) eV/atom for w-As. In the case of bilayer As, DMC and DFT predict that AA-stacking is the more stable form of b-As, while AB is the most stable form of w-As. The DMC layer-layer binding energies for b-As-AA and w-As-AB are 30(1) and 53(1) meV/atom, respectively. The interlayer separations were estimated with DMC at 3.521(1) Å for b-As-AA and 3.145(1) Å for w-As-AB. A comparison of DMC and DFT results shows that the van der Waals density functional method yields energetic properties of arsenene close to DMC, while the DFT + D3 method closely reproduced the geometric properties from DMC. The electronic properties of monolayer and bilayer arsenene were explored with various DFT methods. The bandgap values vary significantly with the DFT method, but the results are generally qualitatively consistent. We expect the present work to be useful for future experiments attempting to prepare multilayer arsenene and for further development of DFT methods for weakly bonded systems.

Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces

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

Venghaus, Florian; Eisfeld, Wolfgang, E-mail: wolfgang.eisfeld@uni-bielefeld.de

2016-03-21

Robust diabatization techniques are key for the development of high-dimensional coupled potential energy surfaces (PESs) to be used in multi-state quantum dynamics simulations. In the present study we demonstrate that, besides the actual diabatization technique, common problems with the underlying electronic structure calculations can be the reason why a diabatization fails. After giving a short review of the theoretical background of diabatization, we propose a method based on the block-diagonalization to analyse the electronic structure data. This analysis tool can be used in three different ways: First, it allows to detect issues with the ab initio reference data and ismore » used to optimize the setup of the electronic structure calculations. Second, the data from the block-diagonalization are utilized for the development of optimal parametrized diabatic model matrices by identifying the most significant couplings. Third, the block-diagonalization data are used to fit the parameters of the diabatic model, which yields an optimal initial guess for the non-linear fitting required by standard or more advanced energy based diabatization methods. The new approach is demonstrated by the diabatization of 9 electronic states of the propargyl radical, yielding fully coupled full-dimensional (12D) PESs in closed form.« less

Calculating the free energy of transfer of small solutes into a model lipid membrane: Comparison between metadynamics and umbrella sampling

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

Bochicchio, Davide; Panizon, Emanuele; Ferrando, Riccardo

2015-10-14

We compare the performance of two well-established computational algorithms for the calculation of free-energy landscapes of biomolecular systems, umbrella sampling and metadynamics. We look at benchmark systems composed of polyethylene and polypropylene oligomers interacting with lipid (phosphatidylcholine) membranes, aiming at the calculation of the oligomer water-membrane free energy of transfer. We model our test systems at two different levels of description, united-atom and coarse-grained. We provide optimized parameters for the two methods at both resolutions. We devote special attention to the analysis of statistical errors in the two different methods and propose a general procedure for the error estimation inmore » metadynamics simulations. Metadynamics and umbrella sampling yield the same estimates for the water-membrane free energy profile, but metadynamics can be more efficient, providing lower statistical uncertainties within the same simulation time.« less

Oil shale as an energy source in Israel

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

Fainberg, V.; Hetsroni, G.

1996-01-01

Reserves, characteristics, energetics, chemistry, and technology of Israeli oil shales are described. Oil shale is the only source of energy and the only organic natural resource in Israel. Its reserves of about 12 billion tons will be enough to meet Israel`s requirements for about 80 years. The heating value of the oil shale is 1,150 kcal/kg, oil yield is 6%, and sulfur content of the oil is 5--7%. A method of oil shale processing, providing exhaustive utilization of its energy and chemical potential, developed in the Technion, is described. The principal feature of the method is a two-stage pyrolysis ofmore » the oil shale. As a result, gas and aromatic liquids are obtained. The gas may be used for energy production in a high-efficiency power unit, or as a source for chemical synthesis. The liquid products can be an excellent source for production of chemicals.« less

Computational scheme for pH-dependent binding free energy calculation with explicit solvent.

PubMed

Lee, Juyong; Miller, Benjamin T; Brooks, Bernard R

2016-01-01

We present a computational scheme to compute the pH-dependence of binding free energy with explicit solvent. Despite the importance of pH, the effect of pH has been generally neglected in binding free energy calculations because of a lack of accurate methods to model it. To address this limitation, we use a constant-pH methodology to obtain a true ensemble of multiple protonation states of a titratable system at a given pH and analyze the ensemble using the Bennett acceptance ratio (BAR) method. The constant pH method is based on the combination of enveloping distribution sampling (EDS) with the Hamiltonian replica exchange method (HREM), which yields an accurate semi-grand canonical ensemble of a titratable system. By considering the free energy change of constraining multiple protonation states to a single state or releasing a single protonation state to multiple states, the pH dependent binding free energy profile can be obtained. We perform benchmark simulations of a host-guest system: cucurbit[7]uril (CB[7]) and benzimidazole (BZ). BZ experiences a large pKa shift upon complex formation. The pH-dependent binding free energy profiles of the benchmark system are obtained with three different long-range interaction calculation schemes: a cutoff, the particle mesh Ewald (PME), and the isotropic periodic sum (IPS) method. Our scheme captures the pH-dependent behavior of binding free energy successfully. Absolute binding free energy values obtained with the PME and IPS methods are consistent, while cutoff method results are off by 2 kcal mol(-1) . We also discuss the characteristics of three long-range interaction calculation methods for constant-pH simulations. © 2015 The Protein Society.

Energy yields in the prebiotic synthesis of hydrogen cyanide and formaldehyde

NASA Technical Reports Server (NTRS)

Stribling, R.; Miller, S. L.

1986-01-01

Prebiotic experiments are usually reported in terms of carbon yields, i.e., the yield of product based on the total carbon in the system. These experiments usually involve a large input of energy and are designed to maximize the yields of product. However, large inputs of energy result in multiple activation of the reactants and products. A more realistic prebiotic experiment is to remove the products of the activation step so they are not exposed a second time to the energy source. This is equivalent to transporting the products synthesized in the primitive atmosphere to the ocean, and thereby protecting them from destruction by atmospheric energy sources. Experiments of this type, using lower inputs of energy, give energy yields (moles of products/joule) which can be used to estimate the relative importance of the different energy sources on the primitive earth. Simulated prebiotic atmospheres containing either CH4, CO or CO2 with N2, H2O and variable amounts of H2 were subjected to a high frequency Tesla coil. Samples of the aqueous phase were taken at various time intervals from 1 hr to 7 days, and the energy yields were obtained by extrapolation to zero time. The samples were analyzed for HCN with the cyanide electrode and for H2CO by chromotropic acid. The spark energy was estimated by calorimetry. The temperature rise in an insulated discharge flask was compared with the temperature rise from a resistance heater in the same flask. These results will be compared with calculated production rates of HCN and H2CO from lightning and a number of photochemical processes on the primitive Earth.

High-yield production of graphene by liquid-phase exfoliation of graphite.

PubMed

Hernandez, Yenny; Nicolosi, Valeria; Lotya, Mustafa; Blighe, Fiona M; Sun, Zhenyu; De, Sukanta; McGovern, I T; Holland, Brendan; Byrne, Michele; Gun'Ko, Yurii K; Boland, John J; Niraj, Peter; Duesberg, Georg; Krishnamurthy, Satheesh; Goodhue, Robbie; Hutchison, John; Scardaci, Vittorio; Ferrari, Andrea C; Coleman, Jonathan N

2008-09-01

Fully exploiting the properties of graphene will require a method for the mass production of this remarkable material. Two main routes are possible: large-scale growth or large-scale exfoliation. Here, we demonstrate graphene dispersions with concentrations up to approximately 0.01 mg ml(-1), produced by dispersion and exfoliation of graphite in organic solvents such as N-methyl-pyrrolidone. This is possible because the energy required to exfoliate graphene is balanced by the solvent-graphene interaction for solvents whose surface energies match that of graphene. We confirm the presence of individual graphene sheets by Raman spectroscopy, transmission electron microscopy and electron diffraction. Our method results in a monolayer yield of approximately 1 wt%, which could potentially be improved to 7-12 wt% with further processing. The absence of defects or oxides is confirmed by X-ray photoelectron, infrared and Raman spectroscopies. We are able to produce semi-transparent conducting films and conducting composites. Solution processing of graphene opens up a range of potential large-area applications, from device and sensor fabrication to liquid-phase chemistry.

Production of biodiesel from coastal macroalgae (Chara vulgaris) and optimization of process parameters using Box-Behnken design.

PubMed

Siddiqua, Shaila; Mamun, Abdullah Al; Enayetul Babar, Sheikh Md

2015-01-01

Renewable biodiesels are needed as an alternative to petroleum-derived transport fuels, which contribute to global warming and are of limited availability. Algae biomass, are a potential source of renewable energy, and they can be converted into energy such as biofuels. This study introduces an integrated method for the production of biodiesel from Chara vulgaris algae collected from the coastal region of Bangladesh. The Box-Behnken design based on response surface methods (RSM) used as the statistical tool to optimize three variables for predicting the best performing conditions (calorific value and yield) of algae biodiesel. The three parameters for production condition were chloroform (X1), sodium chloride concentration (X2) and temperature (X3). Optimal conditions were estimated by the aid of statistical regression analysis and surface plot chart. The optimal condition of biodiesel production parameter for 12 g of dry algae biomass was observed to be 198 ml chloroform with 0.75 % sodium chloride at 65 °C temperature, where the calorific value of biodiesel is 9255.106 kcal/kg and yield 3.6 ml.

Development of a Solid-State Fermentation System for Producing Bioethanol from Food Waste

NASA Astrophysics Data System (ADS)

Honda, Hiroaki; Ohnishi, Akihiro; Fujimoto, Naoshi; Suzuki, Masaharu

Liquid fermentation is the a conventional method of producing bioethanol. However, this method results in the formation of high concentrations waste after distillation and futher treatment requires more energy and is costly(large amounts of costly energy).Saccharification of dried raw garbage was tested for 12 types of Koji starters under the following optimum culture conditions: temperature of 30°C and initial moisture content of 50%.Among all the types, Aspergillus oryzae KBN650 had the highest saccharifying power. The ethanol-producing ability of the raw garbage was investigated for 72 strains of yeast, of which Saccharomyces cerevisiae A30 had the highest ethanol production(yield)under the following optimum conditions: 1 :1 ratio of dried garbage and saccharified garbage by weight, and initial moisture content of 60%. Thus, the solid-state fermentation system consisted of the following 4 processes: moisture control, saccharification, ethanol production and distillation. This system produced 0.6kg of ethanol from 9.6kg of garbage. Moreover the ethanol yield from all sugars was calculated to be 0.37.

Toward Designed Singlet Fission: Electronic States and Photophysics of 1,3-Diphenylisobenzofuran

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

Schwerin, A.F.; Miller, J.; Johnson, J.C.

2009-12-21

Single crystal molecular structure and solution photophysical properties are reported for 1,3-diphenylisobenzofuran (1), of interest as a model compound in studies of singlet fission. For the ground state of 1 and of its radical cation (1{sup +{sm_bullet}}) and anion (1{sup -{sm_bullet}}), we report the UV-visible absorption spectra, and for neutral 1, also the magnetic circular dichroism (MCD) and the decomposition of the absorption spectrum into purely polarized components, deduced from fluorescence polarization. These results were used to identify a series of singlet excited states. For the first excited singlet and triplet states of 1, the transient visible absorption spectra, S{submore » 1} {yields} S{sub x} and sensitized T{sub 1} {yields} T{sub x}, and single exponential lifetimes, {tau}{sub F} = {approx} 5.3 ns and {tau}{sub T} = {approx}200 {mu}s, are reported. The spectra and lifetimes of S{sub 1} {yields} S{sub 0} fluorescence and sensitized T{sub 1} {yields} T{sub x} absorption of 1 were obtained in a series of solvents, as was the fluorescence quantum yield, {Phi}{sub F} = 0.95-0.99. No phosphorescence has been detected. The first triplet excitation energy of solid 1 (11,400 cm{sup -1}) was obtained by electron energy loss spectroscopy, in agreement with previously reported solution values. The fluorescence excitation spectrum suggests an onset of a nonradiative channel at {approx} 37,000 cm{sup -1}. Excitation energies and relative transition intensities are in agreement with those of ab initio (CC2) calculations after an empirical 3000 cm{sup -1} adjustment of the initial state energy to correct differentially for a better quality description of the initial relative to the terminal state of an absorption transition. The interpretation of the MCD spectrum used the semiempirical PPP method, whose results for the S{sub 0} {yields} S{sub x} spectrum require no empirical adjustment and are otherwise nearly identical with the CC2 results in all respects including the detailed nature of the electronic excitation. The ground state geometry of 1 was also calculated by the MP2, B3LYP, and CAS methods. The calculations provided a prediction of changes of molecular geometry upon excitation or ionization and permitted an interpretation of the spectra in terms of molecular orbitals involved. Computations suggest that 1 can exist as two nearly isoenergetic conformers of C{sub 2} or C{sub s} symmetry. Linear dichroism measurements in stretched polyethylene provide evidence for their existence and show that they orient to different degrees, permitting a separation of their spectra in the region of the purely polarized first absorption band. Their excitation energies are nearly identical, but the Franck-Condon envelopes of their first transition differ to a surprising degree.« less

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.

Classical trajectory studies of gas phase reaction dynamics and kinetics using ab initio potential energy surfaces

NASA Technical Reports Server (NTRS)

Jaffe, Richard L.; Pattengill, Merle D.; Schwenke, David W.

1989-01-01

Strategies for constructing global potential energy surfaces from a limited number of accurate ab initio electronic energy calculations are discussed. Generally, these data are concentrated in small regions of configuration space (e.g., in the vicinity of saddle points and energy minima) and difficulties arise in generating a potential function that is globally well-behaved. Efficient computer codes for carrying out classical trajectory calculations on vector and parallel processors are also described. Illustrations are given from recent work on the following chemical systems: Ca + HF yields CaF + H, H + H + H2 yields H2 + H2, N + O2 yields NO + O and O + N2 yields NO + N. The dynamics and kinetics of metathesis, dissociation, recombination, energy transfer and complex formation processes will be discussed.

Well-to-wheels analysis of fast pyrolysis pathways with the GREET model.

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

Han, J.; Elgowainy, A.; Palou-Rivera, I.

The pyrolysis of biomass can help produce liquid transportation fuels with properties similar to those of petroleum gasoline and diesel fuel. Argonne National Laboratory conducted a life-cycle (i.e., well-to-wheels [WTW]) analysis of various pyrolysis pathways by expanding and employing the Greenhouse Gases, Regulated Emissions, and Energy Use in Transportation (GREET) model. The WTW energy use and greenhouse gas (GHG) emissions from the pyrolysis pathways were compared with those from the baseline petroleum gasoline and diesel pathways. Various pyrolysis pathway scenarios with a wide variety of possible hydrogen sources, liquid fuel yields, and co-product application and treatment methods were considered. Atmore » one extreme, when hydrogen is produced from natural gas and when bio-char is used for process energy needs, the pyrolysis-based liquid fuel yield is high (32% of the dry mass of biomass input). The reductions in WTW fossil energy use and GHG emissions relative to those that occur when baseline petroleum fuels are used, however, is modest, at 50% and 51%, respectively, on a per unit of fuel energy basis. At the other extreme, when hydrogen is produced internally via reforming of pyrolysis oil and when bio-char is sequestered in soil applications, the pyrolysis-based liquid fuel yield is low (15% of the dry mass of biomass input), but the reductions in WTW fossil energy use and GHG emissions are large, at 79% and 96%, respectively, relative to those that occur when baseline petroleum fuels are used. The petroleum energy use in all scenarios was restricted to biomass collection and transportation activities, which resulted in a reduction in WTW petroleum energy use of 92-95% relative to that found when baseline petroleum fuels are used. Internal hydrogen production (i.e., via reforming of pyrolysis oil) significantly reduces fossil fuel use and GHG emissions because the hydrogen from fuel gas or pyrolysis oil (renewable sources) displaces that from fossil fuel natural gas and the amount of fossil natural gas used for hydrogen production is reduced; however, internal hydrogen production also reduces the potential petroleum energy savings (per unit of biomass input basis) because the fuel yield declines dramatically. Typically, a process that has a greater liquid fuel yield results in larger petroleum savings per unit of biomass input but a smaller reduction in life-cycle GHG emissions. Sequestration of the large amount of bio-char co-product (e.g., in soil applications) provides a significant carbon dioxide credit, while electricity generation from bio-char combustion provides a large energy credit. The WTW energy and GHG emissions benefits observed when a pyrolysis oil refinery was integrated with a pyrolysis reactor were small when compared with those that occur when pyrolysis oil is distributed to a distant refinery, since the activities associated with transporting the oil between the pyrolysis reactors and refineries have a smaller energy and emissions footprint than do other activities in the pyrolysis pathway.« less

High-Z Nanoparticle/Polymer Nanocomposites for Gamma-Ray Scintillation Detectors

NASA Astrophysics Data System (ADS)

Liu, Chao

An affordable and reliable solution for spectroscopic gamma-ray detection has long been sought after due to the needs from research, defense, and medical applications. Scintillators resolve gamma energy by proportionally converting a single high-energy photon into a number of photomultiplier-tube-detectable low-energy photons, which is considered a more affordable solution for general purposes compared to the delicate semiconductor detectors. An ideal scintillator should simultaneously exhibit the following characteristics: 1) high atomic number (Z) for high gamma stopping power and photoelectron production; 2) high light yield since the energy resolution is inversely proportional to the square root of light yield; 3) short emission decay lifetime; and 4) low cost and scalable production. However, commercial scintillators made from either inorganic single crystals or plastics fail to satisfy all requirements due to their intrinsic material properties and fabrication limitations. The concept of adding high-Z constituents into plastic scintillators to harness high Z, low cost, and fast emission in the resulting nanocomposite scintillators is not new in and of itself. Attempts have been made by adding organometallics, quantum dots, and scintillation nanocrystals into the plastic matrix. High-Z organometallics have long been used to improve the Z of plastic scintillators; however, their strong spin-orbit coupling effect entails careful triplet energy matching using expensive triplet emitters to avoid severe quenching of the light yield. On the other hand, reported quantum dot- and nanocrystal-polymer nanocomposites suffer from moderate Z and high optical loss due to aggregation and self-absorption at loadings higher than 10 wt%, limiting their potential for practical application. This dissertation strives to improve the performance of nanoparticle-based nanocomposite scintillators. One focus is to synthesize transparent nanocomposites with higher loadings of high-Z inorganic nanoparticles. A facile single-precursor method is first developed to synthesize HfO2 nanoparticles, the highest-Z simple oxide with band gap larger than polyvinyltoluene, with uniform size distribution around 5 nm. A nanoparticle-surface-modification protocol is then developed for the fabrication of transparent nanocomposite monoliths with high nanoparticle loadings (up to 40 wt%). Using this method, transparent HfO2-loaded blue-emitting nanocomposite scintillators (2 mm thick, transmittance at 550 nm >75%) have been fabricated capable of producing a full energy photopeak for 662 keV gamma rays, with the best deconvoluted photopeak energy resolution < 8%, representing a significant improvement over previous nanoparticle-based nanocomposite scintillators. Although the HfO2 work represents a great improvement over previous reports, it is also found in this system that the light yield deteriorates at higher nanoparticle loadings. This is attributed to the trapping of fast electron energy deposited in the non-emitting nanoparticles. To overcome this deterioration issue, a revisit to the previously proposed quantum-dot-loaded nanocomposite scintillator is made with significant improvements. Transparent, ultra-high-loading (up to 60 wt%) CdxZn1-xS/ZnS core/shell quantum dot/polymer nanocomposite monoliths are first synthesized by in situ copolymerization of the partially mathacrylate-functionalized quantum dots in a monomer solution. With efficient Forster resonance energy transfer from the high-atomic-number quantum dots to lower-band-gap organic dyes, quantum-dot-borne excitons are extracted for photon production. The resulting nanocomposites thus exhibit unprecedented simultaneous enhancements in both light yield (visible photons produced per MeV of gamma photon energy) and gamma attenuation power. In a best demonstration, a 60 wt% quantum-dot nanocomposite scintillator exhibits a light yield of 9255 photons/MeV and a photopeak resolution of 9.8% under 662 keV Cs-137 gamma irradiation, demonstrating the potential of this model system for future high-performance low-cost spectroscopic gamma detectors.

Comparison of Hyperthermal Ground Laboratory Atomic Oxygen Erosion Yields With Those in Low Earth Orbit

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Dill, Grace C.; Loftus, Ryan J.; deGroh, Kim K.; Miller, Sharon K.

2013-01-01

The atomic oxygen erosion yields of 26 materials (all polymers except for pyrolytic graphite) were measured in two directed hyperthermal radio frequency (RF) plasma ashers operating at 30 or 35 kHz with air. The hyperthermal asher results were compared with thermal energy asher results and low Earth orbital (LEO) results from the Materials International Space Station Experiment 2 and 7 (MISSE 2 and 7) flight experiments. The hyperthermal testing was conducted to a significant portion of the atomic oxygen fluence similar polymers were exposed to during the MISSE 2 and 7 missions. Comparison of the hyperthermal asher prediction of LEO erosion yields with thermal energy asher erosion yields indicates that except for the fluorocarbon polymers of PTFE and FEP, the hyperthermal energy ashers are a much more reliable predictor of LEO erosion yield than thermal energy asher testing, by a factor of four.

Calculation of total free energy yield as an alternative approach for predicting the importance of potential chemolithotrophic reactions in geothermal springs.

PubMed

Dodsworth, Jeremy A; McDonald, Austin I; Hedlund, Brian P

2012-08-01

To inform hypotheses regarding the relative importance of chemolithotrophic metabolisms in geothermal environments, we calculated free energy yields of 26 chemical reactions potentially supporting chemolithotrophy in two US Great Basin hot springs, taking into account the effects of changing reactant and product activities on the Gibbs free energy as each reaction progressed. Results ranged from 1.2 × 10(-5) to 3.6 J kg(-1) spring water, or 3.7 × 10(-5) to 11.5 J s(-1) based on measured flow rates, with aerobic oxidation of CH(4) or NH4 + giving the highest average yields. Energy yields calculated without constraining pH were similar to those at constant pH except for reactions where H(+) was consumed, which often had significantly lower yields when pH was unconstrained. In contrast to the commonly used normalization of reaction chemical affinities per mole of electrons transferred, reaction energy yields for a given oxidant varied by several orders of magnitude and were more sensitive to differences in the activities of products and reactants. The high energy yield of aerobic ammonia oxidation is consistent with previous observations of significant ammonia oxidation rates and abundant ammonia-oxidizing archaea in sediments of these springs. This approach offers an additional lens through which to view the thermodynamic landscape of geothermal springs. © 2012 Federation of European Microbiological Societies. Published by Blackwell Publishing Ltd. All rights reserved.

Correlated natural transition orbital framework for low-scaling excitation energy calculations (CorNFLEx).

PubMed

Baudin, Pablo; Kristensen, Kasper

2017-06-07

We present a new framework for calculating coupled cluster (CC) excitation energies at a reduced computational cost. It relies on correlated natural transition orbitals (NTOs), denoted CIS(D')-NTOs, which are obtained by diagonalizing generalized hole and particle density matrices determined from configuration interaction singles (CIS) information and additional terms that represent correlation effects. A transition-specific reduced orbital space is determined based on the eigenvalues of the CIS(D')-NTOs, and a standard CC excitation energy calculation is then performed in that reduced orbital space. The new method is denoted CorNFLEx (Correlated Natural transition orbital Framework for Low-scaling Excitation energy calculations). We calculate second-order approximate CC singles and doubles (CC2) excitation energies for a test set of organic molecules and demonstrate that CorNFLEx yields excitation energies of CC2 quality at a significantly reduced computational cost, even for relatively small systems and delocalized electronic transitions. In order to illustrate the potential of the method for large molecules, we also apply CorNFLEx to calculate CC2 excitation energies for a series of solvated formamide clusters (up to 4836 basis functions).

High-yield hydrogen production from biomass by in vitro metabolic engineering: Mixed sugars coutilization and kinetic modeling.

PubMed

Rollin, Joseph A; Martin del Campo, Julia; Myung, Suwan; Sun, Fangfang; You, Chun; Bakovic, Allison; Castro, Roberto; Chandrayan, Sanjeev K; Wu, Chang-Hao; Adams, Michael W W; Senger, Ryan S; Zhang, Y-H Percival

2015-04-21

The use of hydrogen (H2) as a fuel offers enhanced energy conversion efficiency and tremendous potential to decrease greenhouse gas emissions, but producing it in a distributed, carbon-neutral, low-cost manner requires new technologies. Herein we demonstrate the complete conversion of glucose and xylose from plant biomass to H2 and CO2 based on an in vitro synthetic enzymatic pathway. Glucose and xylose were simultaneously converted to H2 with a yield of two H2 per carbon, the maximum possible yield. Parameters of a nonlinear kinetic model were fitted with experimental data using a genetic algorithm, and a global sensitivity analysis was used to identify the enzymes that have the greatest impact on reaction rate and yield. After optimizing enzyme loadings using this model, volumetric H2 productivity was increased 3-fold to 32 mmol H2⋅L(-1)⋅h(-1). The productivity was further enhanced to 54 mmol H2⋅L(-1)⋅h(-1) by increasing reaction temperature, substrate, and enzyme concentrations--an increase of 67-fold compared with the initial studies using this method. The production of hydrogen from locally produced biomass is a promising means to achieve global green energy production.

High-yield hydrogen production from biomass by in vitro metabolic engineering: Mixed sugars coutilization and kinetic modeling

PubMed Central

Rollin, Joseph A.; Martin del Campo, Julia; Myung, Suwan; Sun, Fangfang; You, Chun; Bakovic, Allison; Castro, Roberto; Chandrayan, Sanjeev K.; Wu, Chang-Hao; Adams, Michael W. W.; Senger, Ryan S.; Zhang, Y.-H. Percival

2015-01-01

The use of hydrogen (H2) as a fuel offers enhanced energy conversion efficiency and tremendous potential to decrease greenhouse gas emissions, but producing it in a distributed, carbon-neutral, low-cost manner requires new technologies. Herein we demonstrate the complete conversion of glucose and xylose from plant biomass to H2 and CO2 based on an in vitro synthetic enzymatic pathway. Glucose and xylose were simultaneously converted to H2 with a yield of two H2 per carbon, the maximum possible yield. Parameters of a nonlinear kinetic model were fitted with experimental data using a genetic algorithm, and a global sensitivity analysis was used to identify the enzymes that have the greatest impact on reaction rate and yield. After optimizing enzyme loadings using this model, volumetric H2 productivity was increased 3-fold to 32 mmol H2⋅L−1⋅h−1. The productivity was further enhanced to 54 mmol H2⋅L−1⋅h−1 by increasing reaction temperature, substrate, and enzyme concentrations—an increase of 67-fold compared with the initial studies using this method. The production of hydrogen from locally produced biomass is a promising means to achieve global green energy production. PMID:25848015

Quantitative analysis of microbial biomass yield in aerobic bioreactor.

PubMed

Watanabe, Osamu; Isoda, Satoru

2013-12-01

We have studied the integrated model of reaction rate equations with thermal energy balance in aerobic bioreactor for food waste decomposition and showed that the integrated model has the capability both of monitoring microbial activity in real time and of analyzing biodegradation kinetics and thermal-hydrodynamic properties. On the other hand, concerning microbial metabolism, it was known that balancing catabolic reactions with anabolic reactions in terms of energy and electron flow provides stoichiometric metabolic reactions and enables the estimation of microbial biomass yield (stoichiometric reaction model). We have studied a method for estimating real-time microbial biomass yield in the bioreactor during food waste decomposition by combining the integrated model with the stoichiometric reaction model. As a result, it was found that the time course of microbial biomass yield in the bioreactor during decomposition can be evaluated using the operational data of the bioreactor (weight of input food waste and bed temperature) by the combined model. The combined model can be applied to manage a food waste decomposition not only for controlling system operation to keep microbial activity stable, but also for producing value-added products such as compost on optimum condition. Copyright © 2013 The Research Centre for Eco-Environmental Sciences, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.

High-yield hydrogen production from biomass by in vitro metabolic engineering: Mixed sugars coutilization and kinetic modeling

DOE PAGES

Rollin, Joseph A.; Martin del Campo, Julia; Myung, Suwan; ...

2015-04-06

The use of hydrogen (H 2) as a fuel offers enhanced energy conversion efficiency and tremendous potential to decrease greenhouse gas emissions, but producing it in a distributed, carbon-neutral, low-cost manner requires new technologies. Herein we demonstrate the complete conversion of glucose and xylose from plant biomass to H 2 and CO 2 based on an in vitro synthetic enzymatic pathway. Glucose and xylose were simultaneously converted to H 2 with a yield of two H 2 per carbon, the maximum possible yield. Parameters of a nonlinear kinetic model were fitted with experimental data using a genetic algorithm, and amore » global sensitivity analysis was used to identify the enzymes that have the greatest impact on reaction rate and yield. After optimizing enzyme loadings using this model, volumetric H 2 productivity was increased 3-fold to 32 mmol H 2∙L ₋1∙h ₋1. The productivity was further enhanced to 54 mmol H 2∙L ₋1∙h ₋1 by increasing reaction temperature, substrate, and enzyme concentrations—an increase of 67-fold compared with the initial studies using this method. The production of hydrogen from locally produced biomass is a promising means to achieve global green energy production.« less

Communication: Local energetic analysis of the interfacial and surface energies of graphene from the single layer to graphite

NASA Astrophysics Data System (ADS)

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

2015-12-01

Recent advances in scanning probe methods that provide direct access to the surface free energy of inorganic layered materials in terms of the Hamaker constant yield energetic values for monolayer graphene that differ substantially, by a factor of around 0.4, from bulk graphite. The onset of bulk deviating energy values was observed at a multilayer slab thickness of ˜3 nm, corresponding to a layer number of 10. The findings, complemented with extractions from water contact angle measurements and calculated interlayer binding energies, find short-range ordinary van der Waals interactions to be most prominently affected by dimensional constraints and many-body interactions.

Communication: Local energetic analysis of the interfacial and surface energies of graphene from the single layer to graphite.

PubMed

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

2015-12-28

Recent advances in scanning probe methods that provide direct access to the surface free energy of inorganic layered materials in terms of the Hamaker constant yield energetic values for monolayer graphene that differ substantially, by a factor of around 0.4, from bulk graphite. The onset of bulk deviating energy values was observed at a multilayer slab thickness of ∼3 nm, corresponding to a layer number of 10. The findings, complemented with extractions from water contact angle measurements and calculated interlayer binding energies, find short-range ordinary van der Waals interactions to be most prominently affected by dimensional constraints and many-body interactions.

Application of Ionic Liquids in the Microwave-Assisted Extraction of Proanthocyanidins from Larix gmelini Bark

PubMed Central

Yang, Lei; Sun, Xiaowei; Yang, Fengjian; Zhao, Chunjian; Zhang, Lin; Zu, Yuangang

2012-01-01

Ionic liquid based, microwave-assisted extraction (ILMAE) was successfully applied to the extraction of proanthocyanidins from Larix gmelini bark. In this work, in order to evaluate the performance of ionic liquids in the microwave-assisted extraction process, a series of 1-alkyl-3-methylimidazolium ionic liquids with different cations and anions were evaluated for extraction yield, and 1-butyl-3-methylimidazolium bromide was selected as the optimal solvent. In addition, the ILMAE procedure for the proanthocyanidins was optimized and compared with other conventional extraction techniques. Under the optimized conditions, satisfactory extraction yield of the proanthocyanidins was obtained. Relative to other methods, the proposed approach provided higher extraction yield and lower energy consumption. The Larix gmelini bark samples before and after extraction were analyzed by Thermal gravimetric analysis, Fourier-transform infrared spectroscopy and characterized by scanning electron microscopy. The results showed that the ILMAE method is a simple and efficient technique for sample preparation. PMID:22606036

Cesium hafnium chloride: A high light yield, non-hygroscopic cubic crystal scintillator for gamma spectroscopy

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

Burger, Arnold, E-mail: aburger@fisk.edu; Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235; Rowe, Emmanuel

We report on the scintillation properties of Cs{sub 2}HfCl{sub 6} (cesium hafnium chloride or CHC) as an example of a little-known class of non-hygroscopic compounds having the generic cubic crystal structure of K{sub 2}PtCl{sub 6}. The crystals are easily growable from the melt using the Bridgman method with minimal precursor treatments or purification. CHC scintillation is centered at 400 nm, with a principal decay time of 4.37 μs and a light yield of up to 54 000 photons/MeV when measured using a silicon CCD photodetector. The light yield is the highest ever reported for an undoped crystal, and CHC also exhibits excellent lightmore » yield nonproportionality. These desirable properties allowed us to build and test CHC gamma-ray spectrometers providing energy resolution of 3.3% at 662 keV.« less

Two-photon decay in gold atoms

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

Dunford, R. W.; Kanter, E. P.; Kraessig, B.

2006-07-15

We have measured the energy differential transition probabilities for the two-photon decay of K vacancies in gold atoms (nuclear charge Z=79). This is the heaviest atom for which this information has been obtained, and so is most sensitive to relativistic effects. The experiment determined the shape of the continuum radiation for the transitions 2s{yields}1s, 3s{yields}1s, 3d{yields}1s, and (4s+4d){yields}1s at an emission pair opening angle {theta}={pi}/2. Our results for 3d{yields}1s and (4s+4d){yields}1s extend to energies above and below the region of the intermediate state resonances. No relativistic calculations exist for Au, so we compare with calculations by Mu and Crasemann andmore » Tong et al. for Ag (Z=47) and Xe (Z=54). For equal-energy, back-to-back two-photon decay, the calculations show an increase in transition probability with Z for the 2s{yields}1s and 3d{yields}1s transitions. In contrast, our data, at Z=79, corrected for the angular distribution, give a smaller transition probability than the lower-Z experimental results of Ilakovac et al. and Mokler et al. for Ag and Xe. The shapes of the two-photon continua in our data are in general agreement with theory except that we find anomalously high values for the differential two-photon transition probability for the 3s{yields}1s transition near y=0.35, where y is the fraction of the transition energy carried by the lower-energy photon.« less

Two Instruments for Measuring Distributions of Low-Energy Charged Particles in Space

NASA Technical Reports Server (NTRS)

Bader, Michel; Fryer, Thomas B.; Witteborn, Fred C.

1961-01-01

Current estimates indicate that the bulk of interplanetary gas consists of protons with energies between 0 and 20 kev and concentrations of 1 to 105 particles/cu cm. Methods and instrumentation for measuring the energy and density distribution of such a gas are considered from the standpoint of suitability for space vehicle payloads. It is concluded that electrostatic analysis of the energy distribution can provide sufficient information in initial experiments. Both magnetic and electrostatic analyzers should eventually be used. Several instruments designed and constructed at the Ames Research Center for space plasma measurements, and the methods of calibration and data reduction are described. In particular, the instrument designed for operation on solar cell power has the following characteristics: weight, 1.1 pounds; size, 2 by 3 by 4 inches; and power consumption, 145 mw. The instrument is designed to yield information on the concentration, energy distribution, and the anisotropy of ion trajectories in the 0.2 to 20 kev range.

Size-Dependent Surface Energy Density of Spherical Face-Centered-Cubic Metallic Nanoparticles.

PubMed

Wei, Yaochi; Chen, Shaohua

2015-12-01

The surface energy density of nano-sized elements exhibits a significantly size-dependent behavior. Spherical nanoparticle, as an important element in nano-devices and nano-composites, has attracted many interesting studies on size effect, most of which are molecular dynamics (MD) simulations. However, the existing MD calculations yield two opposite size-dependent trends of surface energy density of nanoparticles. In order to clarify such a real underlying problem, atomistic calculations are carried out in the present paper for various spherical face-centered-cubic (fcc) metallic nanoparticles. Both the embedded atom method (EAM) potential and the modified embedded atom method (MEAM) one are adopted. It is found that the size-dependent trend of surface energy density of nanoparticles is not governed by the chosen potential function or variation trend of surface energy, but by the defined radius of spherical nanoparticles in MD models. The finding in the present paper should be helpful for further theoretical studies on surface/interface effect of nanoparticles and nanoparticle-reinforced composites.

Accelerated prompt gamma estimation for clinical proton therapy simulations.

PubMed

Huisman, Brent F B; Létang, J M; Testa, É; Sarrut, D

2016-11-07

There is interest in the particle therapy community in using prompt gammas (PGs), a natural byproduct of particle treatment, for range verification and eventually dose control. However, PG production is a rare process and therefore estimation of PGs exiting a patient during a proton treatment plan executed by a Monte Carlo (MC) simulation converges slowly. Recently, different approaches to accelerating the estimation of PG yield have been presented. Sterpin et al (2015 Phys. Med. Biol. 60 4915-46) described a fast analytic method, which is still sensitive to heterogeneities. El Kanawati et al (2015 Phys. Med. Biol. 60 8067-86) described a variance reduction method (pgTLE) that accelerates the PG estimation by precomputing PG production probabilities as a function of energy and target materials, but has as a drawback that the proposed method is limited to analytical phantoms. We present a two-stage variance reduction method, named voxelized pgTLE (vpgTLE), that extends pgTLE to voxelized volumes. As a preliminary step, PG production probabilities are precomputed once and stored in a database. In stage 1, we simulate the interactions between the treatment plan and the patient CT with low statistic MC to obtain the spatial and spectral distribution of the PGs. As primary particles are propagated throughout the patient CT, the PG yields are computed in each voxel from the initial database, as a function of the current energy of the primary, the material in the voxel and the step length. The result is a voxelized image of PG yield, normalized to a single primary. The second stage uses this intermediate PG image as a source to generate and propagate the number of PGs throughout the rest of the scene geometry, e.g. into a detection device, corresponding to the number of primaries desired. We achieved a gain of around 10 3 for both a geometrical heterogeneous phantom and a complete patient CT treatment plan with respect to analog MC, at a convergence level of 2% relative uncertainty in the 90% yield region. The method agrees with reference analog MC simulations to within 10 -4 , with negligible bias. Gains per voxel range from 10 2 to 10 4 . The presented generic PG yield estimator is drop-in usable with any geometry and beam configuration. We showed a gain of three orders of magnitude compared to analog MC. With a large number of voxels and materials, memory consumption may be a concern and we discuss the consequences and possible tradeoffs. The method is available as part of Gate 7.2.

Accelerated prompt gamma estimation for clinical proton therapy simulations

NASA Astrophysics Data System (ADS)

Huisman, Brent F. B.; Létang, J. M.; Testa, É.; Sarrut, D.

2016-11-01

There is interest in the particle therapy community in using prompt gammas (PGs), a natural byproduct of particle treatment, for range verification and eventually dose control. However, PG production is a rare process and therefore estimation of PGs exiting a patient during a proton treatment plan executed by a Monte Carlo (MC) simulation converges slowly. Recently, different approaches to accelerating the estimation of PG yield have been presented. Sterpin et al (2015 Phys. Med. Biol. 60 4915-46) described a fast analytic method, which is still sensitive to heterogeneities. El Kanawati et al (2015 Phys. Med. Biol. 60 8067-86) described a variance reduction method (pgTLE) that accelerates the PG estimation by precomputing PG production probabilities as a function of energy and target materials, but has as a drawback that the proposed method is limited to analytical phantoms. We present a two-stage variance reduction method, named voxelized pgTLE (vpgTLE), that extends pgTLE to voxelized volumes. As a preliminary step, PG production probabilities are precomputed once and stored in a database. In stage 1, we simulate the interactions between the treatment plan and the patient CT with low statistic MC to obtain the spatial and spectral distribution of the PGs. As primary particles are propagated throughout the patient CT, the PG yields are computed in each voxel from the initial database, as a function of the current energy of the primary, the material in the voxel and the step length. The result is a voxelized image of PG yield, normalized to a single primary. The second stage uses this intermediate PG image as a source to generate and propagate the number of PGs throughout the rest of the scene geometry, e.g. into a detection device, corresponding to the number of primaries desired. We achieved a gain of around 103 for both a geometrical heterogeneous phantom and a complete patient CT treatment plan with respect to analog MC, at a convergence level of 2% relative uncertainty in the 90% yield region. The method agrees with reference analog MC simulations to within 10-4, with negligible bias. Gains per voxel range from 102 to 104. The presented generic PG yield estimator is drop-in usable with any geometry and beam configuration. We showed a gain of three orders of magnitude compared to analog MC. With a large number of voxels and materials, memory consumption may be a concern and we discuss the consequences and possible tradeoffs. The method is available as part of Gate 7.2.

Frequency weighting derived from power absorption of fingers-hand-arm system under z(h)-axis vibration.

PubMed

Dong, Ren G; Welcome, Daniel E; McDowell, Thomas W; Wu, John Z; Schopper, Aaron W

2006-01-01

The objectives of this study are to derive the frequency weighting from three vibration power absorption (VPA) methods (finger VPA, palm VPA, and total or hand VPA), and to explore whether these energy methods are better than the currently accepted acceleration method. To calculate the VPA weightings, the mechanical impedance of eight subjects exposed to a broadband random vibration spectrum in the z(h)-axis using 18 combinations of hand couplings and applied forces was measured. The VPA weightings were compared with the frequency weighting specified in ISO 5349-1 [2001. Mechanical Vibration--Measurement and Evaluation of Human Exposure to Hand--Transmitted Vibration--Part 1: General Requirements. International Organization for Standardization, Geneva, Switzerland]. This study found that the hand and palm VPA weightings are very similar to the ISO weighting but the finger VPA weighting for the combined grip and push action is much higher than the ISO weighting at frequencies higher than 25 Hz. Therefore, this study predicted that the total power absorption of the entire hand-arm system is likely to be correlated with psychophysical response or subjective sensation. However, if the ISO weighting method cannot yield good predictions of the vibration-induced disorders in the fingers and hand, the hand and palm energy methods are unlikely to yield significantly better predictions. The finger VPA is a vibration measure between unweighted and ISO weighted accelerations. The palm VPA method may have some value for studying the disorders in the wrist-arm system.

Correlation of the neutron yield from the plasma focus upon variations in the magnetic field energy of the discharge circuit

NASA Astrophysics Data System (ADS)

Ablesimov, V. E.; Dolin, Yu. N.; Kalinychev, A. E.; Tsibikov, Z. S.

2017-10-01

The relation between neutron yield Y and magnetic field energy variations Δ W in the discharge circuit has been studied for a Mather-type plasma-focus camera. The activation technique (activation of silver isotopes) has been used to measure the integral yield of DD neutrons from the source. The time dependence of the neutron yield has been recorded by scintillation detectors. For the device used in the investigations, the neutron yield exhibits a linear dependence on variations in the magnetic field energy Δ W in the discharge circuit at the instant of neutron generation. It is also found that this dependence is related to the initial deuteron pressure in the discharge chamber.

Figures of merit for laser beam quality

NASA Technical Reports Server (NTRS)

Milster, T. D.; Walker, E. P.

1993-01-01

It was shown how full-width at half maximum (FWHM), full-width at 1/e(sup 2) (FW1/e(sup 2)), Strehl ratio, and encircled energy figures of merit vary with different types of aberration and measurement methods. The array sampling method and the slit-scan method are examined in detail. Our irradiance in the exit pupil of the optical system is a simple gaussian. It was found that in general the slit-scan method and the array method do not yield the same result. The width measurements for the central lobe of the diffraction pattern are very insensitive to aberration.

3% Yield Increase (HH3), All Energy Crops scenario of the 2016 Billion Ton Report

DOE Data Explorer

Davis, Maggie R. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000181319328); Hellwinkel, Chad [University of Tennessee] (ORCID:0000000173085058); Eaton, Laurence [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000312709626); Langholtz, Matthew H. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000281537154); Turhollow, Anthony [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000228159350); Brandt, Craig [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000214707379); Myers, Aaron (ORCID:0000000320373827)

2016-07-13

Scientific reason for data generation: to serve as an alternate high-yield scenario for the BT16 volume 1 agricultural scenarios to compare these projections of potential biomass supplies against a reference case (agricultural baseline 10.11578/1337885). The simulation runs from 2015 through 2040; a starting year of 2014 is used but not reported. Date the data set was last modified: 02/02/2016 How each parameter was produced (methods), format, and relationship to other data in the data set: This exogenous price simulations (also referred to as “specified-price” simulations) introduces a farmgate price, and POLYSYS solves for biomass supplies that may be brought to market in response to these prices. In specified-price scenarios, a specified farmgate price is offered constantly in all counties over all years of the simulation. This simulation begins in 2015 with an offered farmgate price for primary crop residues only between 2015 and 2018 and long-term contracts for dedicated crops beginning in 2019. Expected mature energy crop yield grows at a compounding rate of 3% beginning in 2016. The yield growth assumptions are fixed after crops are planted such that yield gains do not apply to crops already planted, but new plantings do take advantage of the gains in expected yield growth. Instruments used: Policy Analysis System –POLYSYS (version POLYS2015_V10_alt_JAN22B), an agricultural policy modeling system of U.S. agriculture (crops and livestock), supplied by the University of Tennessee Institute of Agriculture, Agricultural Policy Analysis Center.

2% Yield Increase (HH2), All Energy Crops scenario of the 2016 Billion Ton Report

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

Davis, Maggie R.; Hellwinkel, Chad; Eaton, Laurence

Scientific reason for data generation: to serve as an alternate high-yield scenario for the BT16 volume 1 agricultural scenarios to compare these projections of potential biomass supplies against a reference case (agricultural baseline 10.11578/1337885). The simulation runs from 2015 through 2040; a starting year of 2014 is used but not reported. Date the data set was last modified: 02/02/2016 How each parameter was produced (methods), format, and relationship to other data in the data set: This exogenous price simulations (also referred to as “specified-price” simulations) introduces a farmgate price, and POLYSYS solves for biomass supplies that may be brought tomore » market in response to these prices. In specified-price scenarios, a specified farmgate price is offered constantly in all counties over all years of the simulation. This simulation begins in 2015 with an offered farmgate price for primary crop residues only between 2015 and 2018 and long-term contracts for dedicated crops beginning in 2019. Expected mature energy crop yield grows at a compounding rate of 2% beginning in 2016. The yield growth assumptions are fixed after crops are planted such that yield gains do not apply to crops already planted, but new plantings do take advantage of the gains in expected yield growth. Instruments used: Policy Analysis System –POLYSYS (version POLYS2015_V10_alt_JAN22B), an agricultural policy modeling system of U.S. agriculture (crops and livestock), supplied by the University of Tennessee Institute of Agriculture, Agricultural Policy Analysis Center.« less

Enhanced biomethane production rate and yield from lignocellulosic ensiled forage ley by in situ anaerobic digestion treatment with endogenous cellulolytic enzymes.

PubMed

Speda, Jutta; Johansson, Mikaela A; Odnell, Anna; Karlsson, Martin

2017-01-01

Enzymatic treatment of lignocellulosic material for increased biogas production has so far focused on pretreatment methods. However, often combinations of enzymes and different physicochemical treatments are necessary to achieve a desired effect. This need for additional energy and chemicals compromises the rationale of using enzymes for low energy treatment to promote biogas production. Therefore, simpler and less energy intensive in situ anaerobic digester treatment with enzymes is desirable. However, investigations in which exogenous enzymes are added to treat the material in situ have shown mixed success, possibly because the enzymes used originated from organisms not evolutionarily adapted to the environment of anaerobic digesters. In this study, to examine the effect of enzymes endogenous to methanogenic microbial communities, cellulolytic enzymes were instead overproduced and collected from a dedicated methanogenic microbial community. By this approach, a solution with very high endogenous microbial cellulolytic activity was produced and tested for the effect on biogas production from lignocellulose by in situ anaerobic digester treatment. Addition of enzymes, endogenous to the environment of a mixed methanogenic microbial community, to the anaerobic digestion of ensiled forage ley resulted in significantly increased rate and yield of biomethane production. The enzyme solution had an instant effect on more readily available cellulosic material. More importantly, the induced enzyme solution also affected the biogas production rate from less accessible cellulosic material in a second slower phase of lignocellulose digestion. Notably, this effect was maintained throughout the experiment to completely digested lignocellulosic substrate. The induced enzyme solution collected from a microbial methanogenic community contained enzymes that were apparently active and stable in the environment of anaerobic digestion. The enzymatic activity had a profound effect on the biogas production rate and yield, comparable with the results of many pretreatment methods. Thus, application of such enzymes could enable efficient low energy in situ anaerobic digester treatment for increased biomethane production from lignocellulosic material.

Pathways between primary production and fisheries yields of large marine ecosystems.

PubMed

Friedland, Kevin D; Stock, Charles; Drinkwater, Kenneth F; Link, Jason S; Leaf, Robert T; Shank, Burton V; Rose, Julie M; Pilskaln, Cynthia H; Fogarty, Michael J

2012-01-01

The shift in marine resource management from a compartmentalized approach of dealing with resources on a species basis to an approach based on management of spatially defined ecosystems requires an accurate accounting of energy flow. The flow of energy from primary production through the food web will ultimately limit upper trophic-level fishery yields. In this work, we examine the relationship between yield and several metrics including net primary production, chlorophyll concentration, particle-export ratio, and the ratio of secondary to primary production. We also evaluate the relationship between yield and two additional rate measures that describe the export of energy from the pelagic food web, particle export flux and mesozooplankton productivity. We found primary production is a poor predictor of global fishery yields for a sample of 52 large marine ecosystems. However, chlorophyll concentration, particle-export ratio, and the ratio of secondary to primary production were positively associated with yields. The latter two measures provide greater mechanistic insight into factors controlling fishery production than chlorophyll concentration alone. Particle export flux and mesozooplankton productivity were also significantly related to yield on a global basis. Collectively, our analyses suggest that factors related to the export of energy from pelagic food webs are critical to defining patterns of fishery yields. Such trophic patterns are associated with temperature and latitude and hence greater yields are associated with colder, high latitude ecosystems.

Pathways between Primary Production and Fisheries Yields of Large Marine Ecosystems

PubMed Central

Friedland, Kevin D.; Stock, Charles; Drinkwater, Kenneth F.; Link, Jason S.; Leaf, Robert T.; Shank, Burton V.; Rose, Julie M.; Pilskaln, Cynthia H.; Fogarty, Michael J.

2012-01-01

The shift in marine resource management from a compartmentalized approach of dealing with resources on a species basis to an approach based on management of spatially defined ecosystems requires an accurate accounting of energy flow. The flow of energy from primary production through the food web will ultimately limit upper trophic-level fishery yields. In this work, we examine the relationship between yield and several metrics including net primary production, chlorophyll concentration, particle-export ratio, and the ratio of secondary to primary production. We also evaluate the relationship between yield and two additional rate measures that describe the export of energy from the pelagic food web, particle export flux and mesozooplankton productivity. We found primary production is a poor predictor of global fishery yields for a sample of 52 large marine ecosystems. However, chlorophyll concentration, particle-export ratio, and the ratio of secondary to primary production were positively associated with yields. The latter two measures provide greater mechanistic insight into factors controlling fishery production than chlorophyll concentration alone. Particle export flux and mesozooplankton productivity were also significantly related to yield on a global basis. Collectively, our analyses suggest that factors related to the export of energy from pelagic food webs are critical to defining patterns of fishery yields. Such trophic patterns are associated with temperature and latitude and hence greater yields are associated with colder, high latitude ecosystems. PMID:22276100

Characterizing and simulation the scintillation properties of zinc oxide nanowires in AAO membrane for medical imaging applications

NASA Astrophysics Data System (ADS)

Esfandi, F.; Saramad, S.; Rezaei Shahmirzadi, M.

2017-07-01

In this work, a new method is proposed for extracting some X-ray detection properties of ZnO nanowires electrodeposited on Anodized Aluminum Oxide (AAO) nanoporous template. The results show that the detection efficiency for 12μm thickness of zinc oxide nano scintillator at an energy of 9.8 keV, near the K-edge of ZnO (9.65 keV), is 24%. The X-rays that interact with AAO can also generate electrons that reach the nano scintillator. The scintillation events of these electrons are seen as a low energy tail in the spectrum. In addition, it is found that all the X-rays that are absorbed in 300 nm thickness of the gold layer on the top of the zinc oxide nanowires can participate in the scintillation process with an efficiency of 6%. Hence, the scintillation detection efficiency of the whole detector for 9.8 keV X-ray energy is 30%. The simulation results from Geant4 and the experimental detected photons per MeV energy deposition are also used to extract the light yield of the zinc oxide nano scintillator. The results show that the light yield of the zinc oxide nanowires deposited by the electrochemical method is approximately the same as for single crystal zinc oxide scintillator (9000). Much better spatial resolution of this nano scintillator in comparison to the bulk ones is an advantage which candidates this nano scintillator for medical imaging applications.

Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations.

PubMed

Riccardi, Demian; Guo, Hao-Bo; Parks, Jerry M; Gu, Baohua; Liang, Liyuan; Smith, Jeremy C

2013-01-08

Understanding aqueous phase processes involving group 12 metal cations is relevant to both environmental and biological sciences. Here, quantum chemical methods and polarizable continuum models are used to compute the hydration free energies of a series of divalent group 12 metal cations (Zn(2+), Cd(2+), and Hg(2+)) together with Cu(2+) and the anions OH(-), SH(-), Cl(-), and F(-). A cluster-continuum method is employed, in which gas-phase clusters of the ion and explicit solvent molecules are immersed in a dielectric continuum. Two approaches to define the size of the solute-water cluster are compared, in which the number of explicit waters used is either held constant or determined variationally as that of the most favorable hydration free energy. Results obtained with various polarizable continuum models are also presented. Each leg of the relevant thermodynamic cycle is analyzed in detail to determine how different terms contribute to the observed mean signed error (MSE) and the standard deviation of the error (STDEV) between theory and experiment. The use of a constant number of water molecules for each set of ions is found to lead to predicted relative trends that benefit from error cancellation. Overall, the best results are obtained with MP2 and the Solvent Model D polarizable continuum model (SMD), with eight explicit water molecules for anions and 10 for the metal cations, yielding a STDEV of 2.3 kcal mol(-1) and MSE of 0.9 kcal mol(-1) between theoretical and experimental hydration free energies, which range from -72.4 kcal mol(-1) for SH(-) to -505.9 kcal mol(-1) for Cu(2+). Using B3PW91 with DFT-D3 dispersion corrections (B3PW91-D) and SMD yields a STDEV of 3.3 kcal mol(-1) and MSE of 1.6 kcal mol(-1), to which adding MP2 corrections from smaller divalent metal cation water molecule clusters yields very good agreement with the full MP2 results. Using B3PW91-D and SMD, with two explicit water molecules for anions and six for divalent metal cations, also yields reasonable agreement with experimental values, due in part to fortuitous error cancellation associated with the metal cations. Overall, the results indicate that the careful application of quantum chemical cluster-continuum methods provides valuable insight into aqueous ionic processes that depend on both local and long-range electrostatic interactions with the solvent.

Measurements of fission product yield in the neutron-induced fission of 238U with average energies of 9.35 MeV and 12.52 MeV

NASA Astrophysics Data System (ADS)

Mukerji, Sadhana; Krishnani, Pritam Das; Shivashankar, Byrapura Siddaramaiah; Mulik, Vikas Kaluram; Suryanarayana, Saraswatula Venkat; Naik, Haladhara; Goswami, Ashok

2014-07-01

The yields of various fission products in the neutron-induced fission of 238U with the flux-weightedaveraged neutron energies of 9.35 MeV and 12.52 MeV were determined by using an off-line gammaray spectroscopic technique. The neutrons were generated using the 7Li(p, n) reaction at Bhabha Atomic Research Centre-Tata Institute of Fundamental Research Pelletron facility, Mumbai. The gamma- ray activities of the fission products were counted in a highly-shielded HPGe detector over a period of several weeks to identify the decaying fission products. At both the neutron energies, the fission-yield values are reported for twelve fission product. The results obtained from the present work have been compared with the similar data for mono-energetic neutrons of comparable energy from the literature and are found to be in good agreement. The peak-to-valley (P/V) ratios were calculated from the fission-yield data and were found to decreases for neutron energy from 9.35 to 12.52 MeV, which indicates the role of excitation energy. The effect of the nuclear structure on the fission product-yield is discussed.

Cultivating Fluorescent Flowers with Highly Luminescent Carbon Dots Fabricated by a Double Passivation Method.

PubMed

Han, Shuai; Chang, Tao; Zhao, Haiping; Du, Huanhuan; Liu, Shan; Wu, Baoshuang; Qin, Shenjun

2017-07-07

In this work, we present the fabrication of highly luminescent carbon dots (CDs) by a double passivation method with the assistance of Ca(OH)₂. In the reaction process, Ca 2+ protects the active functional groups from overconsumption during dehydration and carbonization, and the electron-withdrawing groups on the CD surface are converted to electron-donating groups by the hydroxyl ions. As a result, the fluorescence quantum yield of the CDs was found to increase with increasing Ca(OH)₂ content in the reaction process. A blue-shift optical spectrum of the CDs was also found with increasing Ca(OH)₂ content, which could be attributed to the increasing of the energy gaps for the CDs. The highly photoluminescent CDs obtained (quantum yield: 86%) were used to cultivate fluorescent carnations by a water culture method, while the results of fluorescence microscopy analysis indicated that the CDs had entered the plant tissue structure.

Sizing Single Cantilever Beam Specimens for Characterizing Facesheet/Core Peel Debonding in Sandwich Structure

NASA Technical Reports Server (NTRS)

Ratcliffe, James G.

2010-01-01

This paper details part of an effort focused on the development of a standardized facesheet/core peel debonding test procedure. The purpose of the test is to characterize facesheet/core peel in sandwich structure, accomplished through the measurement of the critical strain energy release rate associated with the debonding process. The specific test method selected for the standardized test procedure utilizes a single cantilever beam (SCB) specimen configuration. The objective of the current work is to develop a method for establishing SCB specimen dimensions. This is achieved by imposing specific limitations on specimen dimensions, with the objectives of promoting a linear elastic specimen response, and simplifying the data reduction method required for computing the critical strain energy release rate associated with debonding. The sizing method is also designed to be suitable for incorporation into a standardized test protocol. Preliminary application of the resulting sizing method yields practical specimen dimensions.

Chemically Adjusting Plasma Temperature, Energy and Reactivity (CAPTEAR) Method Using NOx and Combustion for Selective Synthesis of Sc3N@C80 Metallic Nitride Fullerenes

PubMed Central

Stevenson, Steven; Thompson, M. Corey; Coumbe, H. Louie; Mackey, Mary A.; Coumbe, Curtis E.; Phillips, J. Paige

2008-01-01

Goals are (1) to selectively synthesize MNFs in lieu of empty-cage fullerenes (e.g., C60, C70) without compromising MNF yield and (2) to test our hypothesis that MNFs possess a different set of optimal formation parameters than empty-cage fullerenes. In this work, we introduce a novel approach for the selective synthesis of metallic nitride fullerenes (MNFs). This new method is “Chemically Adjusting Plasma Temperature, Energy and Reactivity” (CAPTEAR). The CAPTEAR approach with copper nitrate hydrate uses NOx vapor from NOx generating solid reagents, air and combustion to “tune” the temperature, energy and reactivity of the plasma environment. The extent of temperature, energy and reactive environment is stoichiometrically varied until optimal conditions for selective MNF synthesis are achieved. Analysis of soot extracts indicate that percentages of C60 and Sc3N@C80 are inversely related, whereas the percentages of C70 and higher empty-cage C2n fullerenes are largely unaffected. Hence, there may be a “competitive link” in the formation and mechanism of C60 and Sc3N@C80. Using this CAPTEAR method, purified MNFs (96% Sc3N@C80, 12 mg) have been obtained in soot extracts without a significant penalty in milligram yield when compared to control soot extracts (4% Sc3N@C80, 13 mg Sc3N@C80). The CAPTEAR process with Cu(NO3)2·2.5 H2O uses an exothermic nitrate moiety to suppress empty-cage fullerene formation, whereas Cu functions as a catalyst additive to offset the reactive plasma environment and boost the Sc3N@C80 MNF production. PMID:18052069

Direct computation of general chemical energy differences: Application to ionization potentials, excitation, and bond energies.

PubMed

Beste, A; Harrison, R J; Yanai, T

2006-08-21

Chemists are mainly interested in energy differences. In contrast, most quantum chemical methods yield the total energy which is a large number compared to the difference and has therefore to be computed to a higher relative precision than would be necessary for the difference alone. Hence, it is desirable to compute energy differences directly, thereby avoiding the precision problem. Whenever it is possible to find a parameter which transforms smoothly from an initial to a final state, the energy difference can be obtained by integrating the energy derivative with respect to that parameter (cf. thermodynamic integration or adiabatic connection methods). If the dependence on the parameter is predominantly linear, accurate results can be obtained by single-point integration. In density functional theory and Hartree-Fock, we applied the formalism to ionization potentials, excitation energies, and chemical bond breaking. Example calculations for ionization potentials and excitation energies showed that accurate results could be obtained with a linear estimate. For breaking bonds, we introduce a nongeometrical parameter which gradually turns the interaction between two fragments of a molecule on. The interaction changes the potentials used to determine the orbitals as well as the constraint on the orbitals to be orthogonal.

Predicting Greenhouse Gas Emissions and Soil Carbon from Changing Pasture to an Energy Crop

PubMed Central

Duval, Benjamin D.; Anderson-Teixeira, Kristina J.; Davis, Sarah C.; Keogh, Cindy; Long, Stephen P.; Parton, William J.; DeLucia, Evan H.

2013-01-01

Bioenergy related land use change would likely alter biogeochemical cycles and global greenhouse gas budgets. Energy cane (Saccharum officinarum L.) is a sugarcane variety and an emerging biofuel feedstock for cellulosic bio-ethanol production. It has potential for high yields and can be grown on marginal land, which minimizes competition with grain and vegetable production. The DayCent biogeochemical model was parameterized to infer potential yields of energy cane and how changing land from grazed pasture to energy cane would affect greenhouse gas (CO2, CH4 and N2O) fluxes and soil C pools. The model was used to simulate energy cane production on two soil types in central Florida, nutrient poor Spodosols and organic Histosols. Energy cane was productive on both soil types (yielding 46–76 Mg dry mass⋅ha−1). Yields were maintained through three annual cropping cycles on Histosols but declined with each harvest on Spodosols. Overall, converting pasture to energy cane created a sink for GHGs on Spodosols and reduced the size of the GHG source on Histosols. This change was driven on both soil types by eliminating CH4 emissions from cattle and by the large increase in C uptake by greater biomass production in energy cane relative to pasture. However, the change from pasture to energy cane caused Histosols to lose 4493 g CO2 eq⋅m−2 over 15 years of energy cane production. Cultivation of energy cane on former pasture on Spodosol soils in the southeast US has the potential for high biomass yield and the mitigation of GHG emissions. PMID:23991028

Total and Differential Sputter Yields of Boron Nitride Measured by Quartz Crystal Microbalance (Preprint)

DTIC Science & Technology

2009-08-20

Nomenclature As = QCM sensor area E = ion energy E* = characteristic energy describing the differential sputter yield profile shape Eth...We report differential and total sputter yields for several grades of BN at ion energies down to 60 eV, obtained with a QCM deposition sensor 3-7,9...personal computer with LabView is used for data logging. Detailed discussion of the QCM sensor is provided in subsection IIF. B. Definition of Angles

Spallation of Cu by. pi. /sup -/ across the T = 1/2 resonances and at high energy

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

Haustein, P.E.

1979-09-01

Relative yields of 11 selected products (/sup 24/Na, /sup 43,44,46,47,48/Sc, /sup 55,56,57,58,60/Co) have been measured for the interaction of 0.6- and 0.9-GeV negative pions with Cu. In addition, the yields of /sup 24/Na and /sup 58/Co from Cu have been measured for 12-GeV ..pi../sup -/. Results at the two lower energies which correspond to the first two isospin T = 1/2 pion-nucleon resonances are compared with earlier studies of Cu spallation by ..pi../sup -/ at energies across the first T = 3/2 resonance, i.e., 50 to 350 MeV. The 12-GeV ..pi../sup -/ results are compared with similar investigations in whichmore » both energetic protons and heavy ions were used. For E/sub ..pi../ > or = 0.5 GeV no evidence of strong resonance effects can be found in the pattern of the spallation yields. As the pion energy is raised a smooth trend of enhanced yields of deep spallation products to near-target yields closely parallels the same trend observed for both high-energy proton and heavy-ion spallation of Cu. These results indicate that at high energy, pi-mesic spallation exhibits the same features of limiting fragmentation and factorization of the isotopic yields that have been observed previously in hadron induced spallation.« less

Measurement of light and charge yield of low-energy electronic recoils in liquid xenon

NASA Astrophysics Data System (ADS)

Goetzke, L. W.; Aprile, E.; Anthony, M.; Plante, G.; Weber, M.

2017-11-01

The dependence of the light and charge yield of liquid xenon on the applied electric field and recoil energy is important for dark matter detectors using liquid xenon time projections chambers. Few measurements have been made of this field dependence at recoil energies less than 10 keV. In this paper, we present results of such measurements using a specialized detector. Recoil energies are determined via the Compton coincidence technique at four drift fields relevant for liquid xenon dark matter detectors: 0.19, 0.48, 1.02, and 2.32 kV /cm . Mean recoil energies down to 1 keV were measured with unprecedented precision. We find that the charge and light yield are anticorrelated above ˜3 keV and that the field dependence becomes negligible below ˜6 keV . However, below 3 keV, we find a charge yield significantly higher than expectation and a reconstructed energy deviating from linearity.

Apparent Minimum Free Energy Requirements for Methanogenic Archaea and Sulfate-Reducing Bacteria in an Anoxic Marine Sediment

NASA Technical Reports Server (NTRS)

Hoehler, Tori M.; Alperin, Marc J.; Albert, Daniel B.; Martens, Christopher S.; DeVincenzi, Don (Technical Monitor)

2000-01-01

Among the most fundamental constraints governing the distribution of microorganisms in the environment is the availability of chemical energy at biologically useful levels. To assess the minimum free energy yield that can support microbial metabolism in situ, we examined the thermodynamics of H2-consuming processes in anoxic sediments from Cape Lookout Bight, NC, USA. Depth distributions of H2 partial pressure, along with a suite of relevant concentration data, were determined in sediment cores collected in November (at 14.5 C) and August (at 27 C) and used to calculate free energy yields for methanogenesis and sulfate reduction. At both times of year, and for both processes, free energy yields gradually decreased (became less negative) with depth before reaching an apparent asymptote. Sulfate reducing bacteria exhibited an asymptote of -19.1 +/- 1.7 kj(mol SO4(2-)(sup -1) while methanogenic archaea were apparently supported by energy yields as small as -10.6 +/- 0.7 kj(mol CH4)(sup -1).

Assessment of the GHG Reduction Potential from Energy Crops Using a Combined LCA and Biogeochemical Process Models: A Review

PubMed Central

Jiang, Dong; Hao, Mengmeng; Wang, Qiao; Huang, Yaohuan; Fu, Xinyu

2014-01-01

The main purpose for developing biofuel is to reduce GHG (greenhouse gas) emissions, but the comprehensive environmental impact of such fuels is not clear. Life cycle analysis (LCA), as a complete comprehensive analysis method, has been widely used in bioenergy assessment studies. Great efforts have been directed toward establishing an efficient method for comprehensively estimating the greenhouse gas (GHG) emission reduction potential from the large-scale cultivation of energy plants by combining LCA with ecosystem/biogeochemical process models. LCA presents a general framework for evaluating the energy consumption and GHG emission from energy crop planting, yield acquisition, production, product use, and postprocessing. Meanwhile, ecosystem/biogeochemical process models are adopted to simulate the fluxes and storage of energy, water, carbon, and nitrogen in the soil-plant (energy crops) soil continuum. Although clear progress has been made in recent years, some problems still exist in current studies and should be addressed. This paper reviews the state-of-the-art method for estimating GHG emission reduction through developing energy crops and introduces in detail a new approach for assessing GHG emission reduction by combining LCA with biogeochemical process models. The main achievements of this study along with the problems in current studies are described and discussed. PMID:25045736

Method and apparatus for altering material

DOEpatents

Stinnett, Regan W.; Greenly, John B.

2002-01-01

Methods and apparatus for thermally altering the near surface characteristics of a material are described. In particular, a repetitively pulsed ion beam system comprising a high energy pulsed power source and an ion beam generator are described which are capable of producing single species high voltage ion beams (0.25-2.5 MeV) at 1-1000 kW average power and over extended operating cycles (10.sup.8). Irradiating materials with such high energy, repetitively pulsed ion beams can yield surface treatments including localized high temperature anneals to melting, both followed by rapid thermal quenching to ambient temperatures to achieve both novel and heretofore commercially unachievable physical characteristics in a near surface layer of material.

Method and apparatus for altering material

DOEpatents

Stinnett, Regan W.; Greenly, John B.

1995-01-01

Methods and apparatus for thermally altering the near surface characteristics of a material are described. In particular, a repetitively pulsed ion beam system comprising a high energy pulsed power source and an ion beam generator are described which are capable of producing single species high voltage ion beams (0.25-2.5 MeV) at 1-1000 kW average power and over extended operating cycles (10.sup.8). Irradiating materials with such high energy, repetitively pulsed ion beams can yield surface treatments including localized high temperature anneals to melting, both followed by rapid thermal quenching to ambient temperatures to achieve both novel and heretofore commercially unachievable physical characteristics in a near surface layer of material.

Method and apparatus for altering material

DOEpatents

Stinnett, Regan W.; Greenly, John B.

2002-02-05

Methods and apparatus for thermally altering the near surface characteristics of a material are described. In particular, a repetitively pulsed ion beam system comprising a high energy pulsed power source and an ion beam generator are described which are capable of producing single species high voltage ion beams (0.25-2.5 MeV) at 1-1000 kW average power and over extended operating cycles (10.sup.8). Irradiating materials with such high energy, repetitively pulsed ion beams can yield surface treatments including localized high temperature anneals to melting, both followed by rapid thermal quenching to ambient temperatures to achieve both novel and heretofore commercially unachievable physical characteristics in a near surface layer of material.

Improved Monte Carlo Scheme for Efficient Particle Transfer in Heterogeneous Systems in the Grand Canonical Ensemble: Application to Vapor-Liquid Nucleation.

PubMed

Loeffler, Troy D; Sepehri, Aliasghar; Chen, Bin

2015-09-08

Reformulation of existing Monte Carlo algorithms used in the study of grand canonical systems has yielded massive improvements in efficiency. Here we present an energy biasing scheme designed to address targeting issues encountered in particle swap moves using sophisticated algorithms such as the Aggregation-Volume-Bias and Unbonding-Bonding methods. Specifically, this energy biasing scheme allows a particle to be inserted to (or removed from) a region that is more acceptable. As a result, this new method showed a several-fold increase in insertion/removal efficiency in addition to an accelerated rate of convergence for the thermodynamic properties of the system.

Developing a Hybrid Solar/Wind Powered Drip Irrigation System for Dragon Fruit Yield

NASA Astrophysics Data System (ADS)

Widiastuti, I.; Wijayanto, D. S.

2017-03-01

Irrigation operations take a large amount of water and energy which impact to total costs of crop production. Development of an efficient irrigation supplying precise amount of water and conserving the use of energy can have benefits not only by reducing the operating costs but also by enhancing the farmland productivity. This article presents an irrigation method that promotes sustainable use of water and energy appropriate for a developing tropical country. It proposes a drip irrigation system supported by a combined solar-wind electric power generation system for efficient use of water in dragon fruit cultivation. The electric power generated is used to drive a water pump filling a storage tank for irrigating a 3000 m2 dragon fruit yield in Nguntoronadi, Wonogiri, Indonesia. In designing the irrigation system, the plant’s water requirement was identified based on the value of reference evapotranspiration of the area. A cost/benefit analysis was performed to evaluate the economic feasibility of the proposed scheme. The installation of this solar and wind drip irrigation helps provide sufficient quantity of water to each plant using renewable energy sources which reduce dependence on fossil fuel.

Efficient solar-to-fuels production from a hybrid microbial-water-splitting catalyst system.

PubMed

Torella, Joseph P; Gagliardi, Christopher J; Chen, Janice S; Bediako, D Kwabena; Colón, Brendan; Way, Jeffery C; Silver, Pamela A; Nocera, Daniel G

2015-02-24

Photovoltaic cells have considerable potential to satisfy future renewable-energy needs, but efficient and scalable methods of storing the intermittent electricity they produce are required for the large-scale implementation of solar energy. Current solar-to-fuels storage cycles based on water splitting produce hydrogen and oxygen, which are attractive fuels in principle but confront practical limitations from the current energy infrastructure that is based on liquid fuels. In this work, we report the development of a scalable, integrated bioelectrochemical system in which the bacterium Ralstonia eutropha is used to efficiently convert CO2, along with H2 and O2 produced from water splitting, into biomass and fusel alcohols. Water-splitting catalysis was performed using catalysts that are made of earth-abundant metals and enable low overpotential water splitting. In this integrated setup, equivalent solar-to-biomass yields of up to 3.2% of the thermodynamic maximum exceed that of most terrestrial plants. Moreover, engineering of R. eutropha enabled production of the fusel alcohol isopropanol at up to 216 mg/L, the highest bioelectrochemical fuel yield yet reported by >300%. This work demonstrates that catalysts of biotic and abiotic origin can be interfaced to achieve challenging chemical energy-to-fuels transformations.

Algorithm-enabled partial-angular-scan configurations for dual-energy CT.

PubMed

Chen, Buxin; Zhang, Zheng; Xia, Dan; Sidky, Emil Y; Pan, Xiaochuan

2018-05-01

We seek to investigate an optimization-based one-step method for image reconstruction that explicitly compensates for nonlinear spectral response (i.e., the beam-hardening effect) in dual-energy CT, to investigate the feasibility of the one-step method for enabling two dual-energy partial-angular-scan configurations, referred to as the short- and half-scan configurations, on standard CT scanners without involving additional hardware, and to investigate the potential of the short- and half-scan configurations in reducing imaging dose and scan time in a single-kVp-switch full-scan configuration in which two full rotations are made for collection of dual-energy data. We use the one-step method to reconstruct images directly from dual-energy data through solving a nonconvex optimization program that specifies the images to be reconstructed in dual-energy CT. Dual-energy full-scan data are generated from numerical phantoms and collected from physical phantoms with the standard single-kVp-switch full-scan configuration, whereas dual-energy short- and half-scan data are extracted from the corresponding full-scan data. Besides visual inspection and profile-plot comparison, the reconstructed images are analyzed also in quantitative studies based upon tasks of linear-attenuation-coefficient and material-concentration estimation and of material differentiation. Following the performance of a computer-simulation study to verify that the one-step method can reconstruct numerically accurately basis and monochromatic images of numerical phantoms, we reconstruct basis and monochromatic images by using the one-step method from real data of physical phantoms collected with the full-, short-, and half-scan configurations. Subjective inspection based upon visualization and profile-plot comparison reveals that monochromatic images, which are used often in practical applications, reconstructed from the full-, short-, and half-scan data are largely visually comparable except for some differences in texture details. Moreover, quantitative studies based upon tasks of linear-attenuation-coefficient and material-concentration estimation and of material differentiation indicate that the short- and half-scan configurations yield results in close agreement with the ground-truth information and that of the full-scan configuration. The one-step method considered can compensate effectively for the nonlinear spectral response in full- and partial-angular-scan dual-energy CT. It can be exploited for enabling partial-angular-scan configurations on standard CT scanner without involving additional hardware. Visual inspection and quantitative studies reveal that, with the one-step method, partial-angular-scan configurations considered can perform at a level comparable to that of the full-scan configuration, thus suggesting the potential of the two partial-angular-scan configurations in reducing imaging dose and scan time in the standard single-kVp-switch full-scan CT in which two full rotations are performed. The work also yields insights into the investigation and design of other nonstandard scan configurations of potential practical significance in dual-energy CT. © 2018 American Association of Physicists in Medicine.

Redox Energy and Sulfur Chemistry in Prebiotic Polymer Synthesis and Replication

NASA Technical Reports Server (NTRS)

Weber, Arthur L.

1997-01-01

In the past year we have made significant progress in three research areas: (1) Most importantly, we discovered a new pathway of prebiotic amino acid synthesis in which formaldehyde and glycolaldehyde (substrates of the formose reaction) react with ammonia yielding alanine and homoserine in the presence of thiol catalysts. This thiol-dependent synthesis of amino acids undoubtedly occurs via amino acid thioester intermediates capable of forming peptides. This 'one-pot' reaction system operates under mild aqueous conditions, and like modern amino acid biosynthesis, uses sugar intermediates which are converted to amino acids by energy-yielding redox disproportionation. (2) Finally, in preparation for the analysis of Martian meteorite samples, we upgraded our HPLC system and developed an improved method capable of detecting a I femtomole of amino acid enantiomers. (3) We completed our analysis of the energetics of metabolism that revealed that life depends on biosynthetic processes driven by chemical energy made available by the redox disproportionation of carbon groups of sugars. We established that the favorable energy of redox disproportionation is based on the universal reduction potentials of carbon groups. We concluded that it is hard to imagine any other organic molecule besides sugars (formaldehyde oligomers) having the energy and reactivity needed to drive either modem biosynthesis or the chemical processes behind its origin.

Schematic microscopic approach to the description of M1 transitions between mixed-symmetry and fully symmetric collective states in {gamma}-soft nuclei based on RPA-IBM boson mapping

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

Jolos, R. V.; Shirikova, N. Yu.; Voronov, V. V.

A schematic microscopic method is developed to calculate the M1 transition probabilities between the mixed-symmetry and the fully symmetric states in {gamma}-soft nuclei. The method is based on the random-phase approximation-interacting boson model (RPA-IBM) boson mapping of the most collective isoscalar boson. All other boson modes with higher excitation energies, including the mixed-symmetry boson, are described in the framework of RPA. As an example the M1 transition probabilities are calculated for the {sup 124-134}Xe isotopes and compared with the experimental data. The results agree well with the data for the ratio B(M1;1{sub ms}{sup +}{yields}2{sub 2}{sup +})/B(M1;1{sub ms}{sup +}{yields}0{sub 1}{sup +}).more » However, the calculated ratio B(M1;2{sub ms}{sup +}{yields}2{sub 1}{sup +})/B(M1;1{sub ms}{sup +}{yields}0{sub 1}{sup +}) shows a significantly weaker dependence on the mass number than the experimental data.« less

Energetic conversion of European semi-natural grassland silages through the integrated generation of solid fuel and biogas from biomass: energy yields and the fate of organic compounds.

PubMed

Hensgen, Frank; Bühle, Lutz; Donnison, Iain; Heinsoo, Katrin; Wachendorf, Michael

2014-02-01

Twelve European habitat types were investigated to determine the influence of the IFBB technique (integrated generation of biogas and solid fuel from biomass) on the fate of organic compounds and energy yields of semi-natural grassland biomass. Concentration of organic compounds in silage and IFBB press cake (PC), mass flows within that system and methane yields of IFBB press fluids (PF) were determined. The gross energy yield of the IFBB technique was calculated in comparison to hay combustion (HC) and whole crop digestion (WCD). The IFBB treatment increased fibre and organic matter (OM) concentrations and lowered non-fibre carbohydrates and crude protein concentrations. The PF was highly digestible irrespective of habitat types, showing mean methane yields between 312.1 and 405.0 LN CH4 kg(-1) VS. Gross energy yields for the IFBB system (9.75-30.19MWh ha(-1)) were in the range of HC, outperformed WCD and were influenced by the habitat type. Copyright © 2013 Elsevier Ltd. All rights reserved.

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients

NASA Astrophysics Data System (ADS)

Shiozaki, Toru; Győrffy, Werner; Celani, Paolo; Werner, Hans-Joachim

2011-08-01

The extended multireference quasi-degenerate perturbation theory, proposed by Granovsky [J. Chem. Phys. 134, 214113 (2011)], is combined with internally contracted multi-state complete active space second-order perturbation theory (XMS-CASPT2). The first-order wavefunction is expanded in terms of the union of internally contracted basis functions generated from all the reference functions, which guarantees invariance of the theory with respect to unitary rotations of the reference functions. The method yields improved potentials in the vicinity of avoided crossings and conical intersections. The theory for computing nuclear energy gradients for MS-CASPT2 and XMS-CASPT2 is also presented and the first implementation of these gradient methods is reported. A number of illustrative applications of the new methods are presented.

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

Lippincott, W. H.; McKinsey, D. N.; Nikkel, J. A.

Using a single-phase liquid argon detector with a signal yield of 4.85 photoelectrons per keV of electronic-equivalent recoil energy (keVee), we measure the scintillation time dependence of both electronic and nuclear recoils in liquid argon down to 5 keVee. We develop two methods of pulse shape discrimination to distinguish between electronic and nuclear recoils. Using one of these methods, we measure a background- and statistics-limited level of electronic recoil contamination to be 7.6x10{sup -7} between 52 and 110 keV of nuclear recoil energy (keVr) for a nuclear recoil acceptance of 50% with no nuclear recoil-like events above 62 keVr. Finally,more » we develop a maximum likelihood method of pulse shape discrimination based on the measured scintillation time dependence.« less

Diffusion-controlled reactions modeling in Geant4-DNA

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

Karamitros, M., E-mail: matkara@gmail.com; CNRS, INCIA, UMR 5287, F-33400 Talence; Luan, S.

2014-10-01

Context Under irradiation, a biological system undergoes a cascade of chemical reactions that can lead to an alteration of its normal operation. There are different types of radiation and many competing reactions. As a result the kinetics of chemical species is extremely complex. The simulation becomes then a powerful tool which, by describing the basic principles of chemical reactions, can reveal the dynamics of the macroscopic system. To understand the dynamics of biological systems under radiation, since the 80s there have been on-going efforts carried out by several research groups to establish a mechanistic model that consists in describing allmore » the physical, chemical and biological phenomena following the irradiation of single cells. This approach is generally divided into a succession of stages that follow each other in time: (1) the physical stage, where the ionizing particles interact directly with the biological material; (2) the physico-chemical stage, where the targeted molecules release their energy by dissociating, creating new chemical species; (3) the chemical stage, where the new chemical species interact with each other or with the biomolecules; (4) the biological stage, where the repairing mechanisms of the cell come into play. This article focuses on the modeling of the chemical stage. Method This article presents a general method of speeding-up chemical reaction simulations in fluids based on the Smoluchowski equation and Monte-Carlo methods, where all molecules are explicitly simulated and the solvent is treated as a continuum. The model describes diffusion-controlled reactions. This method has been implemented in Geant4-DNA. The keys to the new algorithm include: (1) the combination of a method to compute time steps dynamically with a Brownian bridge process to account for chemical reactions, which avoids costly fixed time step simulations; (2) a k–d tree data structure for quickly locating, for a given molecule, its closest reactants. The performance advantage is presented in terms of complexity, and the accuracy of the new algorithm is demonstrated by simulating radiation chemistry in the context of the Geant4-DNA project. Application The time-dependent radiolytic yields of the main chemical species formed after irradiation are computed for incident protons at different energies (from 50 MeV to 500 keV). Both the time-evolution and energy dependency of the yields are discussed. The evolution, at one microsecond, of the yields of hydroxyls and solvated electrons with respect to the linear energy transfer is compared to theoretical and experimental data. According to our results, at high linear energy transfer, modeling radiation chemistry in the trading compartment representation might be adopted.« less

Polyhydroxyalkanoate recovery and effect of in situ extracellular polymeric substances removal from aerobic granules.

PubMed

Gobi, K; Vadivelu, V M

2015-01-01

Polyhydroxyalkanoate (PHA) recovery from aerobic granules was investigated using four cell digestion agents, namely, sodium hypochlorite, sodium hydroxide, acetone and sodium chloride. Simultaneously, the removal of extracellular polymeric substances (EPS) and its effect on PHA yield were investigated. The highest PHA recovery yield was obtained using sodium hypochlorite, accounting for 89% cell dry weight (CDW). The highest PHA was recovered after the sodium hypochlorite completely removed the EPS from the aerobic granules. The average molecular weight (Mw) of the PHA recovered using sodium hypochlorite was 5.31 × 10(5)g/mol with only 1.8% molecular weight degradation. The energy and duration analysis for PHA recovery revealed that the sodium hypochlorite method required the least amount of energy and time at 0.0561 MJ/g PHA and 26 h, respectively. The PHA that was recovered was a P3(HB-co-HV) co-polymer. Copyright © 2015 Elsevier Ltd. All rights reserved.

The drive for Aircraft Energy Efficiency

NASA Technical Reports Server (NTRS)

James, R. L., Jr.; Maddalon, D. V.

1984-01-01

NASA's Aircraft Energy Efficiency (ACEE) program, which began in 1976, has mounted a development effort in four major transport aircraft technology fields: laminar flow systems, advanced aerodynamics, flight controls, and composite structures. ACEE has explored two basic methods for achieving drag-reducing boundary layer laminarization: the use of suction through the wing structure (via slots or perforations) to remove boundary layer turbulence, and the encouragement of natural laminar flow maintenance through refined design practices. Wind tunnel tests have been conducted for wide bodied aircraft equipped with high aspect ratio supercritical wings and winglets. Maneuver load control and pitch-active stability augmentation control systems reduce fuel consumption by reducing the drag associated with high aircraft stability margins. Composite structures yield lighter airframes that in turn call for smaller wing and empennage areas, reducing induced drag for a given payload. In combination, all four areas of development are expected to yield a fuel consumption reduction of 40 percent.

Computed potential energy surfaces for chemical reactions

NASA Technical Reports Server (NTRS)

Walch, Stephen P.; Levin, Eugene

1993-01-01

A new global potential energy surface (PES) is being generated for O(P-3) + H2 yields OH + H. This surface is being fit using the rotated Morse oscillator method, which was used to fit the previous POL-CI surface. The new surface is expected to be more accurate and also includes a much more complete sampling of bent geometries. A new study has been undertaken of the reaction N + O2 yields NO + O. The new studies have focused on the region of the surface near a possible minimum corresponding to the peroxy form of NOO. A large portion of the PES for this second reaction has been mapped out. Since state to state cross sections for the reaction are important in the chemistry of high temperature air, these studies will probably be extended to permit generation of a new global potential for reaction.

Barrier infrared detector

NASA Technical Reports Server (NTRS)

Ting, David Z. (Inventor); Khoshakhlagh, Arezou (Inventor); Soibel, Alexander (Inventor); Hill, Cory J. (Inventor); Gunapala, Sarath D. (Inventor)

2012-01-01

A superlattice-based infrared absorber and the matching electron-blocking and hole-blocking unipolar barriers, absorbers and barriers with graded band gaps, high-performance infrared detectors, and methods of manufacturing such devices are provided herein. The infrared absorber material is made from a superlattice (periodic structure) where each period consists of two or more layers of InAs, InSb, InSbAs, or InGaAs. The layer widths and alloy compositions are chosen to yield the desired energy band gap, absorption strength, and strain balance for the particular application. Furthermore, the periodicity of the superlattice can be "chirped" (varied) to create a material with a graded or varying energy band gap. The superlattice based barrier infrared detectors described and demonstrated herein have spectral ranges covering the entire 3-5 micron atmospheric transmission window, excellent dark current characteristics operating at least 150K, high yield, and have the potential for high-operability, high-uniformity focal plane arrays.

Intermediate mass fragment emission and iso-scaling in dissipative Ca+Sn reactions at 45 AMeV

NASA Astrophysics Data System (ADS)

Singh, H.; Quinlan, M. J.; Tõke, J.; Pawelczak, I.; Henry, E.; Schröder, W. U.; Amorini, F.; Anzalone, A.; Maiolino, C.; Auditore, L.; Loria, D.; Trifiro, A.; Trimarchi, M.; Cardella, G.; De Filippo, E.; Pagano, A.; Chatterjee, M. B.; Cavallaro, S.; Geraci, E.; Papa, M.; Pirrone, S.; Verde, G.; Grzeszczuk, A.; Guazzoni, P.; Zetta, L.; La Guidara, E.; Lanzalone, G.; Lo Nigro, S.; Politi, G.; Loria, D.; Porto, F.; Rizzo, F.; Russotto, P.; Vigilante, M.

2013-04-01

The production mechanism of intermediate-mass fragments (IMFs) with atomic numbers Z = 3 - 7 is explored in the intermediate energy regime, studying dissipative 48Ca+112Sn and 48Ca+124Sn reactions at E/A = 45MeV. Various aspects of IMF emission patterns point to an inelastic break-up type production mechanism involving excited projectile-like fragment from dissipative interactions. Isotopic yield ratios of identical IMFs from the above two dissipative reactions have been analysed using the "isoscaling" method. Observed trends are correlated with ground-state binding energy systematics and their relevance for an evaluation of the symmetry energy is discussed.

Base-Case 1% Yield Increase (BC1), All Energy Crops scenario of the 2016 Billion Ton Report

DOE Data Explorer

Davis, Maggie R. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000181319328); Hellwinkel, Chad [University of Tennessee] (ORCID:0000000173085058); Eaton, Laurence [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000312709626); Langholtz, Matthew H. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000281537154); Turhollow, Anthony [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000228159350); Brandt, Craig [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000214707379); Myers, Aaron (ORCID:0000000320373827)

2016-07-13

Scientific reason for data generation: to serve as the base-case scenario for the BT16 volume 1 agricultural scenarios to compare these projections of potential biomass supplies against a reference case (agricultural baseline 10.11578/1337885). The simulation runs from 2015 through 2040; a starting year of 2014 is used but not reported. How each parameter was produced (methods), format, and relationship to other data in the data set: This exogenous price simulations (also referred to as “specified-price” simulations) introduces a farmgate price, and POLYSYS solves for biomass supplies that may be brought to market in response to these prices. In specified-price scenarios, a specified farmgate price is offered constantly in all counties over all years of the simulation. This simulation begins in 2015 with an offered farmgate price for primary crop residues only between 2015 and 2018 and long-term contracts for dedicated crops beginning in 2019. Expected mature energy crop yield grows at a compounding rate of 1% beginning in 2016. The yield growth assumptions are fixed after crops are planted such that yield gains do not apply to crops already planted, but new plantings do take advantage of the gains in expected yield growth. Instruments used: Policy Analysis System –POLYSYS (version POLYS2015_V10_alt_JAN22B), an agricultural policy modeling system of U.S. agriculture (crops and livestock), supplied by the University of Tennessee Institute of Agriculture, Agricultural Policy Analysis Center.

4% Yield Increase (HH4), All Energy Crops scenario of the 2016 Billion Ton Report

DOE Data Explorer

Davis, Maggie R. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000181319328); Hellwinkel, Chad [University of Tennessee] (ORCID:0000000173085058); Eaton, Laurence [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000312709626); Langholtz, Matthew H [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000281537154); Turhollow, Anthony [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000228159350); Brandt, Craig [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000214707379); Myers, Aaron [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000320373827)

2016-07-13

Scientific reason for data generation: to serve as an alternate high-yield scenario for the BT16 volume 1 agricultural scenarios to compare these projections of potential biomass supplies against a reference case (agricultural baseline 10.11578/1337885). The simulation runs from 2015 through 2040; a starting year of 2014 is used but not reported. Date the data set was last modified: 02/02/2016. How each parameter was produced (methods), format, and relationship to other data in the data set: This exogenous price simulations (also referred to as “specified-price” simulations) introduces a farmgate price, and POLYSYS solves for biomass supplies that may be brought to market in response to these prices. In specified-price scenarios, a specified farmgate price is offered constantly in all counties over all years of the simulation. This simulation begins in 2015 with an offered farmgate price for primary crop residues only between 2015 and 2018 and long-term contracts for dedicated crops beginning in 2019. Expected mature energy crop yield grows at a compounding rate of 4% beginning in 2016. The yield growth assumptions are fixed after crops are planted such that yield gains do not apply. Instruments used: Policy Analysis System –POLYSYS (version POLYS2015_V10_alt_JAN22B), an agricultural policy modeling system of U.S. agriculture (crops and livestock), supplied by the University of Tennessee Institute of Agriculture, Agricultural Policy Analysis Center.

Characterization of Novel Materials with Very Low Secondary Electron Emission Yield for Use in High-Power Microwave Devices

NASA Astrophysics Data System (ADS)

Svimonishvili, Tengiz; Zameroski, Nathan; Gilmore, Mark; Schamiloglu, Edl; Gaudet, John; Yan, Lincan

2004-11-01

Secondary Electron Emission (SEE) results from bombarding materials with electrons, atoms, or ions. The amount of secondary emission depends on factors such as bulk and surface properties of materials, energy of incident particles, and their angle of incidence. Total secondary electron emission yield, defined as the number of secondary electrons ejected per primary electron, is an important material parameter. Materials with high yield find use, for instance, in photomultiplier tubes, whereas materials with low yield, such as graphite, are used for SEE suppression in high-power microwave devices. The lower the SEE yield, the better the performance of high-power microwave devices (for example, gyrotrons). Employing a low-energy electron gun (energy range from 5 eV to 2000 eV), our work aims at characterizing and eventually identifying novel materials (with the lowest possible SEE yield) that will enhance operation and efficiency of high-power microwave devices.

Effect of sources of calcium salts of fatty acids on production, nutrient digestibility, energy balance, and carryover effects of early lactation grazing dairy cows.

PubMed

de Souza, Jonas; Batistel, Fernanda; Santos, Flávio Augusto Portela

2017-02-01

The objective of our study was to investigate the effects of sources of calcium salts of fatty acids (FA) on production, nutrient digestibility, energy balance, and carryover effects of early lactation grazing dairy cows. Treatment diets were offered from 3 to 16 wk postpartum (the treatment period), in which all cows grazed elephantgrass (Pennisetum purpureum 'Cameroon') and treatments were added to a concentrate supplement. The treatments were (1) control (concentrate without supplemental fat); (2) concentrate with calcium salts of soybean FA (CSSO); and (3) concentrate with calcium salts of palm FA (CSPO). From 17 to 42 wk postpartum (the carryover period), all cows received a common diet fed as a total mixed ration. During the treatment period, CSPO increased milk yield, milk fat yield, 3.5% fat-corrected milk, energy-corrected milk, and cumulative milk yield compared with control and CSSO. Treatment CSSO increased the yield of milk but did not affect 3.5% fat-corrected milk or energy-corrected compared with control. Also, CSSO decreased milk fat yield, dry matter intake, neutral detergent fiber digestibility, and body weight and body condition loss. Compared with control, both CSSO and CSPO increased feed efficiency (3.5% fat-corrected milk:dry matter intake), and CSPO increased feed efficiency compared with CSSO. When considering energy partitioning (as % energy intake), CSPO increased energy partitioning toward milk and increased energy mobilized from body reserves compared with control and CSSO. Furthermore, CSSO tended to reduce the mobilization of energy from body reserves compared with control. In the carryover period, no differences in milk composition were observed among treatments. A treatment by time interaction was observed during the carryover period for milk yield because cows on CSPO maintained higher production compared with control and CSSO cows until 30 wk postpartum; CSSO had a lower carryover effect sustaining higher milk yield compared with control until 25 wk postpartum. In conclusion, supplementation with CSPO was an effective strategy to increase energy intake and yields of milk and milk solids and it had a greater carryover effect. Supplementation with CSSO resulted in lower mobilization of reserves and less variation in body weight and body condition throughout lactation. Copyright © 2017 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

GM(1,N) method for the prediction of anaerobic digestion system and sensitivity analysis of influential factors.

PubMed

Ren, Jingzheng

2018-01-01

Anaerobic digestion process has been recognized as a promising way for waste treatment and energy recovery in a sustainable way. Modelling of anaerobic digestion system is significantly important for effectively and accurately controlling, adjusting, and predicting the system for higher methane yield. The GM(1,N) approach which does not need the mechanism or a large number of samples was employed to model the anaerobic digestion system to predict methane yield. In order to illustrate the proposed model, an illustrative case about anaerobic digestion of municipal solid waste for methane yield was studied, and the results demonstrate that GM(1,N) model can effectively simulate anaerobic digestion system at the cases of poor information with less computational expense. Copyright © 2017 Elsevier Ltd. All rights reserved.

Bringing Catalysis with Gold Nanoparticles in Green Solvents to Graduate Level Students

ERIC Educational Resources Information Center

Raghuwanshi, Vikram Singh; Wendt, Robert; O'Neill, Maeve; Ochmann, Miguel; Som, Tirtha; Fenger, Robert; Mohrmann, Marie; Hoell, Armin; Rademann, Klaus

2017-01-01

We demonstrate here a novel laboratory experiment for the synthesis of gold nanoparticles (AuNPs) by using a low energy gold-sputtering method together with a modern, green, and biofriendly deep eutectic solvent (DES). The strategy is straightforward, economical, ecofriendly, rapid, and clean. It yields uniform AuNPs of 5 nm in diameter with high…

High speed reaction wheels for satellite attitude control and energy storage

NASA Technical Reports Server (NTRS)

Studer, P.; Rodriguez, E.

1985-01-01

The combination of spacecraft attitude control and energy storage (ACES) functions in common hardware, to synergistically maintain three-axis attitude control while supplying electrical power during earth orbital eclipses, allows the generation of control torques by high rotating speed wheels that react against the spacecraft structure via a high efficiency bidirectional energy conversion motor/generator. An ACES system encompasses a minimum of four wheels, controlling power and the three torque vectors. Attention is given to the realization of such a system with composite flywheel rotors that yield high energy density, magnetic suspension technology yielding low losses at high rotational speeds, and an ironless armature permanent magnet motor/generator yielding high energy conversion efficiency.

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

Li, B; Southern Medical University, Guangzhou, Guangdong; Shen, C

Purpose: Multi-energy computed tomography (MECT) is an emerging application in medical imaging due to its ability of material differentiation and potential for molecular imaging. In MECT, image correlations at different spatial and channels exist. It is desirable to incorporate these correlations in reconstruction to improve image quality. For this purpose, this study proposes a MECT reconstruction technique that employes spatial spectral non-local means (ssNLM) regularization. Methods: We consider a kVp-switching scanning method in which source energy is rapidly switched during data acquisition. For each energy channel, this yields projection data acquired at a number of angles, whereas projection angles amongmore » channels are different. We formulate the reconstruction task as an optimziation problem. A least square term enfores data fidelity. A ssNLM term is used as regularization to encourage similarities among image patches at different spatial locations and channels. When comparing image patches at different channels, intensity difference were corrected by a transformation estimated via histogram equalization during the reconstruction process. Results: We tested our method in a simulation study with a NCAT phantom and an experimental study with a Gammex phantom. For comparison purpose, we also performed reconstructions using conjugate-gradient least square (CGLS) method and conventional NLM method that only considers spatial correlation in an image. ssNLM is able to better suppress streak artifacts. The streaks are along different projection directions in images at different channels. ssNLM discourages this dissimilarity and hence removes them. True image structures are preserved in this process. Measurements in regions of interests yield 1.1 to 3.2 and 1.5 to 1.8 times higher contrast to noise ratio than the NLM approach. Improvements over CGLS is even more profound due to lack of regularization in the CGLS method and hence amplified noise. Conclusion: The proposed ssNLM method for kVp-switching MECT reconstruction can achieve high quality MECT images.« less

Radiative heat transfer in strongly forward scattering media using the discrete ordinates method

NASA Astrophysics Data System (ADS)

Granate, Pedro; Coelho, Pedro J.; Roger, Maxime

2016-03-01

The discrete ordinates method (DOM) is widely used to solve the radiative transfer equation, often yielding satisfactory results. However, in the presence of strongly forward scattering media, this method does not generally conserve the scattering energy and the phase function asymmetry factor. Because of this, the normalization of the phase function has been proposed to guarantee that the scattering energy and the asymmetry factor are conserved. Various authors have used different normalization techniques. Three of these are compared in the present work, along with two other methods, one based on the finite volume method (FVM) and another one based on the spherical harmonics discrete ordinates method (SHDOM). In addition, the approximation of the Henyey-Greenstein phase function by a different one is investigated as an alternative to the phase function normalization. The approximate phase function is given by the sum of a Dirac delta function, which accounts for the forward scattering peak, and a smoother scaled phase function. In this study, these techniques are applied to three scalar radiative transfer test cases, namely a three-dimensional cubic domain with a purely scattering medium, an axisymmetric cylindrical enclosure containing an emitting-absorbing-scattering medium, and a three-dimensional transient problem with collimated irradiation. The present results show that accurate predictions are achieved for strongly forward scattering media when the phase function is normalized in such a way that both the scattered energy and the phase function asymmetry factor are conserved. The normalization of the phase function may be avoided using the FVM or the SHDOM to evaluate the in-scattering term of the radiative transfer equation. Both methods yield results whose accuracy is similar to that obtained using the DOM along with normalization of the phase function. Very satisfactory predictions were also achieved using the delta-M phase function, while the delta-Eddington phase function and the transport approximation may perform poorly.

Microscopic description of fission dynamics: Toward a 3D computation of the time dependent GCM equation

NASA Astrophysics Data System (ADS)

Regnier, D.; Dubray, N.; Schunck, N.; Verrière, M.

2017-09-01

Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r-process to fuel cycle optimization in nuclear energy. The need for a predictive theory applicable where no data is available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. One of the most promising theoretical frameworks is the time dependent generator coordinate method (TDGCM) applied under the Gaussian overlap approximation (GOA). However, the computational cost of this method makes it difficult to perform calculations with more than two collective degree of freedom. Meanwhile, it is well-known from both semi-phenomenological and fully microscopic approaches that at least four or five dimensions may play a role in the dynamics of fission. To overcome this limitation, we develop the code FELIX aiming to solve the TDGCM+GOA equation for an arbitrary number of collective variables. In this talk, we report the recent progress toward this enriched description of fission dynamics. We will briefly present the numerical methods adopted as well as the status of the latest version of FELIX. Finally, we will discuss fragments yields obtained within this approach for the low energy fission of major actinides.

A tungsten-rhenium interatomic potential for point defect studies

DOE PAGES

Setyawan, Wahyu; Gao, Ning; Kurtz, Richard J.

2018-05-28

A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method (EAM) interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures inmore » the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancy and self-interstitial defects sufficiently accurately, and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).« less

A tungsten-rhenium interatomic potential for point defect studies

NASA Astrophysics Data System (ADS)

Setyawan, Wahyu; Gao, Ning; Kurtz, Richard J.

2018-05-01

A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancies and self-interstitial defects sufficiently accurately and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).

A tungsten-rhenium interatomic potential for point defect studies

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

Setyawan, Wahyu; Gao, Ning; Kurtz, Richard J.

A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method (EAM) interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures inmore » the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancy and self-interstitial defects sufficiently accurately, and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).« less

Cultivation of macroscopic marine algae and freshwater aquatic weeds. Progress report, May 1--December 31, 1976

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

Ryther, J. H.

1977-01-01

Research was divided between basic physiological studies of the growth and nutrient-uptake kinetics of macroscopic marine algae and the more applied problems involved in the selection of species and the development of inexpensive, non-energy intensive culture methods for growing seaweeds and freshwater plants as a biomass source for conversion to energy. Best growth of the seaweeds occurs at low (0.1 to 1.0 ..mu..molar) concentration of major nutrients, with ammonia as a nitrogen source, with rapid exchange of the culture medium (residence time of 0.05 days or less). Of 43 species of seaweeds evaluated, representatives of the large red alga genusmore » Gracilaria appear most promising with potential yields, in a highly intensive culture system under optimal conditions, of some 129 metric dry tons per hectare per year (about half of which is organic). Non-intensive culture methods have yielded one-third to one-half that figure. Unexplained periodicity of growth and overgrowth by epiphytes remain the most critical constraint to large-scale seaweed culture. Freshwater weed species in culture include water hyacinth (Eichhornia crassipes), duckweed (Lemna minor), and Hydrilla vertecillata, with yields to date averaging 15, 4, and 8 g dry wt/m/sup 2//day, respectively. However, these plants have not yet been grown through the winter, so average annual yields are expected to be lower. In contrast to the seaweeds, the freshwater plants grow well at high nutrient concentrations and slow culture volume exchange rates (residence time ca. 20 days or more). Experiments were initiated on the recycling of digester residues from the fermentation of the freshwater and marine plants as a possible nutrient source for growth of the same species.« less

Electron ionization of SiCl4

NASA Astrophysics Data System (ADS)

King, Simon J.; Price, Stephen D.

2011-02-01

Relative partial ionization cross sections (PICS) for the formation of fragment ions following electron ionization of SiCl4, in the electron energy range 30-200 eV, have been determined using time-of-flight mass spectrometry coupled with an ion coincidence technique. By this method, the contributions to the yield of each fragment ion from dissociative single, double, and triple ionization, are distinguished. These yields are quantified in the form of relative precursor-specific PICS, which are reported here for the first time for SiCl4. For the formation of singly charged ionic fragments, the low-energy maxima appearing in the PICS curves are due to contributions from single ionization involving predominantly indirect ionization processes, while contributions to the yields of these ions at higher electron energies are often dominated by dissociative double ionization. Our data, in the reduced form of relative PICS, are shown to be in good agreement with a previous determination of the PICS of SiCl4. Only for the formation of doubly charged fragment ions are the current relative PICS values lower than those measured in a previous study, although both datasets agree within combined error limits. The relative PICS data presented here include the first quantitative measurements of the formation of Cl2+ fragment ions and of the formation of ion pairs via dissociative double ionization. The peaks appearing in the 2D ion coincidence data are analyzed to provide further information concerning the mechanism and energetics of the charge-separating dissociations of SiCl42+. The lowest energy dicationic precursor state, leading to SiCl3+ + Cl+ formation, lies 27.4 ± 0.3 eV above the ground state of SiCl4 and is in close agreement with a calculated value of the adiabatic double ionization energy (27.3 eV).

Electron ionization of SiCl4.

PubMed

King, Simon J; Price, Stephen D

2011-02-21

Relative partial ionization cross sections (PICS) for the formation of fragment ions following electron ionization of SiCl(4), in the electron energy range 30-200 eV, have been determined using time-of-flight mass spectrometry coupled with an ion coincidence technique. By this method, the contributions to the yield of each fragment ion from dissociative single, double, and triple ionization, are distinguished. These yields are quantified in the form of relative precursor-specific PICS, which are reported here for the first time for SiCl(4). For the formation of singly charged ionic fragments, the low-energy maxima appearing in the PICS curves are due to contributions from single ionization involving predominantly indirect ionization processes, while contributions to the yields of these ions at higher electron energies are often dominated by dissociative double ionization. Our data, in the reduced form of relative PICS, are shown to be in good agreement with a previous determination of the PICS of SiCl(4). Only for the formation of doubly charged fragment ions are the current relative PICS values lower than those measured in a previous study, although both datasets agree within combined error limits. The relative PICS data presented here include the first quantitative measurements of the formation of Cl(2) (+) fragment ions and of the formation of ion pairs via dissociative double ionization. The peaks appearing in the 2D ion coincidence data are analyzed to provide further information concerning the mechanism and energetics of the charge-separating dissociations of SiCl(4) (2+). The lowest energy dicationic precursor state, leading to SiCl(3) (+) + Cl(+) formation, lies 27.4 ± 0.3 eV above the ground state of SiCl(4) and is in close agreement with a calculated value of the adiabatic double ionization energy (27.3 eV).

New measurements on isobaric fission product yields and mean kinetic energy for 241Pu thermal neutron-induced fission

NASA Astrophysics Data System (ADS)

Julien-Laferrière, Sylvain; Kessedjian, Grégoire; Serot, Olivier; Chebboubi, Abdelaziz; Bernard, David; Blanc, Aurélien; Köster, Ulli; Litaize, Olivier; Materna, Thomas; Meplan, Olivier; Rapala, Michal; Sage, Christophe

2018-03-01

Nuclear fission yields data measurements for thermal neutron induced fission of 241Pu have been carried out at the Institut Laue Langevin (ILL) in Grenoble, using the Lohengrin mass spectrometer. Mass, isotopic and isomeric yields have been extracted for the last measurements. A focus is given in this document to the mass yield results which are obtained for almost the entire heavy peak and most of the light high yields masses, along with the covariance matrix. The mean kinetic energy as a function of the fission product mass has also been extracted from the measurements. The total mean kinetic energy pre and post neutron emission have been assessed and compared to other works showing a rather good agreement.

Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet-triplet gaps

NASA Astrophysics Data System (ADS)

Brückner, Charlotte; Engels, Bernd

2017-01-01

Vertical and adiabatic singlet and triplet excitation energies of molecular p-type semiconductors calculated with various DFT functionals and wave-function based approaches are benchmarked against MS-CASPT2/cc-pVTZ reference values. A special focus lies on the singlet-triplet gaps that are very important in the process of singlet fission. Singlet fission has the potential to boost device efficiencies of organic solar cells, but the scope of existing singlet-fission compounds is still limited. A computational prescreening of candidate molecules could enlarge it; yet it requires efficient methods accurately predicting singlet and triplet excitation energies. Different DFT formulations (Tamm-Dancoff approximation, linear response time-dependent DFT, Δ-SCF) and spin scaling schemes along with several ab initio methods (CC2, ADC(2)/MP2, CIS(D), CIS) are evaluated. While wave-function based methods yield rather reliable singlet-triplet gaps, many DFT functionals are shown to systematically underestimate triplet excitation energies. To gain insight, the impact of exact exchange and correlation is in detail addressed.

Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method

PubMed Central

2016-01-01

We report a theoretical description and numerical tests of the extended-system adaptive biasing force method (eABF), together with an unbiased estimator of the free energy surface from eABF dynamics. Whereas the original ABF approach uses its running estimate of the free energy gradient as the adaptive biasing force, eABF is built on the idea that the exact free energy gradient is not necessary for efficient exploration, and that it is still possible to recover the exact free energy separately with an appropriate estimator. eABF does not directly bias the collective coordinates of interest, but rather fictitious variables that are harmonically coupled to them; therefore is does not require second derivative estimates, making it easily applicable to a wider range of problems than ABF. Furthermore, the extended variables present a smoother, coarse-grain-like sampling problem on a mollified free energy surface, leading to faster exploration and convergence. We also introduce CZAR, a simple, unbiased free energy estimator from eABF trajectories. eABF/CZAR converges to the physical free energy surface faster than standard ABF for a wide range of parameters. PMID:27959559

Influence of sward maturity and pre-conditioning temperature on the energy production from grass silage through the integrated generation of solid fuel and biogas from biomass (IFBB): 2. Properties of energy carriers and energy yield.

PubMed

Richter, F; Fricke, T; Wachendorf, M

2011-04-01

In order to determine influencing parameters on energy production of the IFBB process, herbage from a lowland hay meadow (Arrhenaterion) was sampled and ensiled at eight dates between 27 April and 21 June 2007. The silage from each date was processed in six IFBB treatments with and without hydrothermal conditioning at different temperatures. Methane yields and higher heating values were determined and an energy balance was calculated with whole-crop digestion (WCD) of the silage as reference system. Maximum net energy yields were 10.2 MWh ha(-1) for the IFBB treatment without hydrothermal conditioning and 9.0 MWh ha(-1) for the treatment with hydrothermal conditioning at 50 °C. WCD achieved a maximum net energy yield of 3.7 MWh ha(-1). Energy conversion efficiency ranged from 0.24 to 0.54 and was predicted with high accuracy by temperature of hydrothermal conditioning as well as concentration of neutral detergent fibre and dry matter in the silage (R(2)=0.90). Copyright © 2011 Elsevier Ltd. All rights reserved.

Effects of thermal treatment on energy density and hardness of torrefied wood pellets

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

Peng, Jianghong; Wang, Jingsong; Bi, Xiaotao T.

Here, three types of wood pellets samples, including two types of commercial pellets and one type of lab-made control pellets were torrefied in a fixed bed unit to study the effect of thermal pretreatment on the quality of wood pellets. The quality of wood pellets was mainly characterized by the pellet density, bulk density, higher heating value, Meyer hardness, saturated moisture uptake, volumetric energy density, and energy yield. Results showed that torrefaction significantly decreased the pellet density, hardness, volumetric energy density, and energy yield. The higher heating value increased and the saturated moisture content decreased after torrefaction. In view ofmore » the lower density, lower hardness, lower volumetric energy density, and energy yield of torrefied pellets, it is recommended that biomass should be torrefied and then compressed to make strong pellets of high hydrophobicity and volumetric energy density.« less

Effects of thermal treatment on energy density and hardness of torrefied wood pellets

DOE PAGES

Peng, Jianghong; Wang, Jingsong; Bi, Xiaotao T.; ...

2014-09-27

Here, three types of wood pellets samples, including two types of commercial pellets and one type of lab-made control pellets were torrefied in a fixed bed unit to study the effect of thermal pretreatment on the quality of wood pellets. The quality of wood pellets was mainly characterized by the pellet density, bulk density, higher heating value, Meyer hardness, saturated moisture uptake, volumetric energy density, and energy yield. Results showed that torrefaction significantly decreased the pellet density, hardness, volumetric energy density, and energy yield. The higher heating value increased and the saturated moisture content decreased after torrefaction. In view ofmore » the lower density, lower hardness, lower volumetric energy density, and energy yield of torrefied pellets, it is recommended that biomass should be torrefied and then compressed to make strong pellets of high hydrophobicity and volumetric energy density.« less

First observation of HO˙ reactivity in water under high energy ions at elevated temperature.

PubMed

Balcerzyk, A; Boughattas, I; Pin, S; Balanzat, E; Baldacchino, G

2014-11-21

This communication reports the first observation of the formation of HO˙ produced under two different High energy ion beams, (18)O(8+) and (36)Ar(18+) having Linear Energy Transfers (LET) of 65 and 350 eV nm(-1) respectively, at temperatures up to 411 K. Both scavenging with various concentrations of SCN(-) and heavy-ion pulse radiolysis methods are used with an original temperature and pressure regulated optical cell. Deconvolution of kinetics is used to analyze the evolution of HO˙ track segment yields as a function of time and temperature. It takes care of involving the ionic strength effect and Arrhenius expression in the rate constants correction. The results show a fast decay of HO˙ yields in the 10(-10)-10(-8) s range which denotes an efficient reactivity of this species in the track structure of the ion beam. This effect is enhanced with the lowest LET of O(8+). Increasing the temperature also accelerates the decays for both ions. These observations are discussed in terms of temperature activation of reactions and the track structure exhibiting the formation of HO˙ in a "low LET" penumbra around the ionization tracks. HO˙ track segment yields at 100 ns, of 0.4 × 10(-7) and 0.6 × 10(-7) mol J(-1), respectively for 350 and 65 eV nm(-1), are not affected by temperature.

Statistical Relations for Yield Degradation in Inertial Confinement Fusion

NASA Astrophysics Data System (ADS)

Woo, K. M.; Betti, R.; Patel, D.; Gopalaswamy, V.

2017-10-01

In inertial confinement fusion (ICF), the yield-over-clean (YOC) is a quantity commonly used to assess the performance of an implosion with respect to the degradation caused by asymmetries. The YOC also determines the Lawson parameter used to identify the onset of ignition and the level of alpha heating in ICF implosions. In this work, we show that the YOC is a unique function of the residual kinetic energy in the compressed shell (with respect to the 1-D case) regardless of the asymmetry spectrum. This result is derived using a simple model of the deceleration phase as well as through an extensive set of 3-D radiation-hydrodynamics simulations using the code DEC3D. The latter has been recently upgraded to include a 3-D spherical moving mesh, the HYPRE solver for 3-D radiation transport and piecewise-parabolic method for robust shock-capturing hydrodynamic simulations. DEC3D is used to build a synthetic single-mode database to study the behavior of yield degradation caused by Rayleigh-Taylor instabilities in the deceleration phase. The relation between YOC and residual kinetic energy is compared with the result in an adiabatic implosion model. The statistical expression of YOC is also applied to the ignition criterion in the presence of multidimensional nonuniformities. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF

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

Breuer, Marian; Zarzycki, Piotr P.; Shi, Liang

2012-12-01

The free energy profile for electron flow through the bacterial deca-heme cytochrome MtrF has been computed using thermodynamic integration and classical molecular dynamics. The extensive calculations on two versions of the structure help validate the method and results, because differences in the profiles can be related to differences in the charged amino acids local to specific heme groups. First estimates of reorganization free energies λ yield a range consistent with expectations for partially solvent exposed cofactors, and reveal an activation energy range surmountable for electron flow. Future work will aim at increasing the accuracy of λ with polarizable force fieldmore » dynamics and quantum chemical energy gap calculations, as well as quantum chemical computation of electronic coupling matrix elements.« less

Chromaticity of the lattice and beam stability in energy recovery linacs

NASA Astrophysics Data System (ADS)

Litvinenko, Vladimir N.

2012-07-01

Energy recovery linacs (ERLs) are an emerging generation of accelerators that promises to revolutionize the fields of high-energy physics and photon sciences. These accelerators combine the advantages of linear accelerators with that of storage rings, and augur the delivery of electron beams of unprecedented power and quality. The use of superconducting radio-frequency cavities converts ERLs into nearly perfect “perpetuum mobile” accelerators, wherein the beam is accelerated to the desired energy, used, and then yields the energy back to the rf field. However, one potential weakness of these devices is transverse beam breakup instability that could severely limit the available beam current. In this paper, I propose a novel method of suppressing these dangerous effects via a natural phenomenon in the accelerators, viz., the chromaticity of the transverse motion.

Comparison of doubly labeled water with respirometry at low- and high-activity levels

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

Westerterp, K.R.; Brouns, F.; Saris, W.H.

1988-07-01

In previous studies the doubly labeled water method for measuring energy expenditure in free-living humans has been validated against respirometry under sedentary conditions. In the present investigation, energy expenditure is measured simultaneously with doubly labeled water and respirometry at low- and high-activity levels. Over 6 days, five subjects were measured doing mainly sedentary activities like desk work; their average daily metabolic rate was 1.40 +/- 0.09 (SD) times sleeping metabolic rate. Four subjects were measured twice over 3.5 days, including 2 days with heavy bicycle ergometer work, resulting in an average daily metabolic rate of 2.61 +/- 0.25 (SD) timesmore » sleeping metabolic rate. At the low-activity level, energy expenditures from the doubly labeled water method were on the average 1.4 +/- 3.9% (SD) larger than those from respirometry. At the high-activity level, the doubly labeled water method yielded values that were 1.0 +/- 7.0% (SD) lower than those from respirometry. Results demonstrate the utility of the doubly labeled water method for the determination of energy expenditure in the range of activity levels in daily life.« less

Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo

DOE PAGES

Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C.; ...

2016-05-03

We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc 2O 3, Y 2O 3 and La 2O 3. The aim of our calculations is to systematically quantify the accuracy of the DMC method to study this type of metal oxides. The DMC results were compared with local and semi-local Density Functional Theory (DFT) approximations as well as with experimental measurements. The DMC method yields cohesive energies for these oxides with a mean absolute deviation from experimental measurements of 0.18(2) eV, while withmore » local and semi-local DFT approximations the deviation is 3.06 and 0.94 eV, respectively. For lattice constants, the mean absolute deviation in DMC, local and semi-local DFT approximations, are 0.017(1), 0.07 and 0.05 , respectively. In conclusion, DMC is highly accurate method, outperforming the local and semi-local DFT approximations in describing the cohesive energies and structural parameters of these binary oxides.« less

Energy balance in rainfed herbaceous crops in a semiarid environment for a 15-year experiment. 1. Impact of farming systems

NASA Astrophysics Data System (ADS)

Moreno, M. M.; Moreno, C.; Lacasta, C.; Tarquis, A. M.; Meco, R.

2012-04-01

During the last years, agricultural practices have led to increase yields by means of the massive consumption on non-renewable fossil energy. However, the viability of a production system does not depend solely on crop yield, but also on its efficiency in the use of available resources. This work is part of a larger study assessing the effects of three farming systems (conventional, conservation with zero tillage, and organic) and four barley-based crop rotations (barley monoculture and in rotation with vetch, sunflower and fallow) on the energy balance of crop production under the semi-arid conditions over a 15 year period. However, the present work is focused on the farming system effect, so crop rotations and years are averaged. Experiments were conducted at "La Higueruela" Experimental Farm (4°26' W, 40°04' N, altitude 450 m) (Spanish National Research Council, Santa Olalla, Toledo, central Spain). The climate is semi-arid Mediterranean, with an average seasonal rainfall of 480 mm irregularly distributed and a 4-month summer drought period. Conventional farming included the use of moldboard plow for tillage, chemical fertilizers and herbicides. Conservation farming was developed with zero tillage, direct sowing and chemical fertilizers and herbicides. Organic farming included the use of cultivator and no chemical fertilizers or herbicides. The energy balance method used required the identification and quantification of all the inputs and outputs implied, and the conversion to energy values by corresponding coefficients. The parameters considered were (i) energy inputs (EI) (diesel, machines, fertilizers, herbicides, seeds) (ii) energy outputs (EO) (energy in the harvested biomass), (iii) net energy produced (NE) (EI - EO), (iv) the energy output/input ratio (O/I), and (v) energy productivity (EP) (Crop yield/EI). EI was 3.0 and 3.5 times higher in conservation (10.4 GJ ha-1 year-1) and conventional (11.7 GJ ha-1 year-1) than in organic farming (3.41 GJ ha-1 year-1). The difference between conservation and conventional systems was as result of the greater use of machinery and, consequently, of fuel in conventional, though the use of herbicides was slightly lower. In both systems, fertilizer was the most important energy input. EO was lower for organic (17.9 GJ ha-1 year-1) than for either conventional or conservation systems (25.7 and 23.4 GJ ha-1 year-1, respectively), a result of the lower barley grain and vetch hay yields. The highest NE was obtained in organic (14.5 GJ ha-1 year-1), and the lowest in conservation (13.0 GJ ha-1 year-1). In relation to O/I, organic farming were about 2.3 times more energetically efficient (5.36) than either the conventional or conservation systems (about 2.35). EP ranged from 400 kg GJ-1 in organic to 177 kg GJ-1 in conventional. No differences in all the energy variables considered were recorded between the conventional and conservation managements. As conclusions and in terms of energy efficiency, farming systems requiring agrochemicals in semi-arid Mediterranean conditions, whether conventional or conservation, appeared to be little efficient. Chemical fertilizer was the most important energy input in these two systems, but their use did not lead to an equivalent increase in yield because of the irregular distribution in many years. Organic farming would improve the energy efficiency in these environmental conditions, offering a sustainable production with minimal inputs.

Enhanced energy recovery from cassava ethanol wastewater through sequential dark hydrogen, photo hydrogen and methane fermentation combined with ammonium removal.

PubMed

Lin, Richen; Cheng, Jun; Yang, Zongbo; Ding, Lingkan; Zhang, Jiabei; Zhou, Junhu; Cen, Kefa

2016-08-01

Cassava ethanol wastewater (CEW) was subjected to sequential dark H2, photo H2 and CH4 fermentation to maximize H2 production and energy yield. A relatively low H2 yield of 23.6mL/g soluble chemical oxygen demand (CODs) was obtained in dark fermentation. To eliminate the inhibition of excessive NH4(+) on sequential photo fermentation, zeolite was used to remove NH4(+) in residual dark solution (86.5% removal efficiency). The treated solution from 5gCODs/L of CEW achieved the highest photo H2 yield of 369.7mL/gCODs, while the solution from 20gCODs/L gave the lowest yield of 259.6mL/gCODs. This can be explained that photo H2 yield was correlated to soluble metabolic products (SMPs) yield in dark fermentation, and specific SMPs yield decreased from 38.0 to 18.1mM/g CODs. The total energy yield significantly increased to 8.39kJ/gCODs by combining methanogenesis with a CH4 yield of 117.9mL/gCODs. Copyright © 2016 Elsevier Ltd. All rights reserved.

Nutrient retention values and cooking yield factors for three South African lamb and mutton cuts.

PubMed

van Heerden, Salomina M; Strydom, Phillip E

2017-11-01

Nutrient content of raw and cooked foods is important for formulation of healthy diets. The retention of nutrients during cooking can be influenced by various factors, including animal age, carcass characteristics and cooking method, and these factors are often unique to specific countries. Here the effects of animal age (lamb and mutton) and carcass cut (shoulder, loin and leg) combined with cooking method (moist heat and dry heat) on yield and nutrient retention of selected nutrients of South African sheep carcasses were studied. Cooking yields and moisture retention were lower for lamb loin but higher for lamb leg. Energy and fat retention were higher for all cuts of mutton compared with lamb, while higher retention values for cholesterol were recorded for lamb. Mutton retained more iron (P = 0.10) and zinc and also more vitamin B 2 , B 6 and B 12 than lamb. Shoulder cooked according to moist heat cooking method retained more magnesium, potassium and sodium. Incorporating these retention and yield values into the South African Medical Research Council's Food Composition Tables provides a reliable reference to all concerned with nutrient content of food. It will also guide practitioners and primary industry to adjust animal production aimed at optimum nutrient content to specific diets. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Particle Acceleration at a Twin CME at 1 AU

NASA Astrophysics Data System (ADS)

Parker, L. N.; Li, G.

2017-12-01

We present results from both the Particle Acceleration and Transport in the Heliosphere (PATH) and Particle Acceleration at Multiple Shocks (PAMS) models for a twin CME scenario. The PATH model follows a CME using a numerical MHD module and solves the Parker transport equation at the shock yielding the accelerated particle spectrum, while PAMS solves the steady-state cosmic ray transport equation at an individual shock analytically to yield the diffusive shock acceleration (DSA) spectrum. We address the injection of an upstream particle distribution into the acceleration process for a two shock system at 1 AU. Only those particles that exceed a theoretically motivated prescribed injection energy, Einj, and up to a maximum injection energy (Emax) appropriate for quasi-parallel and quasi-perpendicular shocks (Zank et al., 2000, 2006; Dosch and Shalchi, 2010) are injected. Results from PAMS are then compared to observations at 1 AU from the Advanced Composition Explorer (ACE) spacecraft. In addition, we test the concept of electron acceleration at low injection energies for a single and multiple shock system using the same method as in Neergaard Parker and Zank, 2012 and Neergaard Parker et al., 2014.

Mesoscale energy deposition footprint model for kiloelectronvolt cluster bombardment of solids.

PubMed

Russo, Michael F; Garrison, Barbara J

2006-10-15

Molecular dynamics simulations have been performed to model 5-keV C60 and Au3 projectile bombardment of an amorphous water substrate. The goal is to obtain detailed insights into the dynamics of motion in order to develop a straightforward and less computationally demanding model of the process of ejection. The molecular dynamics results provide the basis for the mesoscale energy deposition footprint model. This model provides a method for predicting relative yields based on information from less than 1 ps of simulation time.

Electron impact ionization of the gas-phase sorbitol

NASA Astrophysics Data System (ADS)

Chernyshova, Irina; Markush, Pavlo; Zavilopulo, Anatoly; Shpenik, Otto

2015-03-01

Ionization and dissociative ionization of the sorbitol molecule by electron impact have been studied using two different experimental methods. In the mass range of m/ z = 10-190, the mass spectra of sorbitol were recorded at the ionizing electron energies of 70 and 30 eV. The ion yield curves for the fragment ions have been analyzed and the appearance energies of these ions have been determined. The relative total ionization cross section of the sorbitol molecule was measured using monoenergetic electron beam. Possible fragmentation pathways for the sorbitol molecule were proposed.

Rapid mass production of two-dimensional metal oxides and hydroxides via the molten salts method

PubMed Central

Hu, Zhimi; Xiao, Xu; Jin, Huanyu; Li, Tianqi; Chen, Ming; Liang, Zhun; Guo, Zhengfeng; Li, Jia; Wan, Jun; Huang, Liang; Zhang, Yanrong; Feng, Guang; Zhou, Jun

2017-01-01

Because of their exotic electronic properties and abundant active sites, two-dimensional (2D) materials have potential in various fields. Pursuing a general synthesis methodology of 2D materials and advancing it from the laboratory to industry is of great importance. This type of method should be low cost, rapid and highly efficient. Here, we report the high-yield synthesis of 2D metal oxides and hydroxides via a molten salts method. We obtained a high-yield of 2D ion-intercalated metal oxides and hydroxides, such as cation-intercalated manganese oxides (Na0.55Mn2O4·1.5H2O and K0.27MnO2·0.54H2O), cation-intercalated tungsten oxides (Li2WO4 and Na2W4O13), and anion-intercalated metal hydroxides (Zn5(OH)8(NO3)2·2H2O and Cu2(OH)3NO3), with a large lateral size and nanometre thickness in a short time. Using 2D Na2W4O13 as an electrode, a high performance electrochemical supercapacitor is achieved. We anticipate that our method will enable new path to the high-yield synthesis of 2D materials for applications in energy-related fields and beyond. PMID:28555669

A search for anisotropy in the arrival directions of ultra high energy cosmic rays recorded at the Pierre Auger Observatory

NASA Astrophysics Data System (ADS)

Pierre Auger Collaboration; Abreu, P.; Aglietta, M.; Ahlers, M.; Ahn, E. J.; Albuquerque, I. F. M.; Allard, D.; Allekotte, I.; Allen, J.; Allison, P.; Almela, A.; Alvarez Castillo, J.; Alvarez-Muñiz, J.; Ambrosio, M.; Aminaei, A.; Anchordoqui, L.; Andringa, S.; Antici'c, T.; Aramo, C.; Arganda, E.; Arqueros, F.; Asorey, H.; Assis, P.; Aublin, J.; Ave, M.; Avenier, M.; Avila, G.; Bäcker, T.; Badescu, A. M.; Balzer, M.; Barber, K. B.; Barbosa, A. F.; Bardenet, R.; Barroso, S. L. C.; Baughman, B.; Bäuml, J.; Beatty, J. J.; Becker, B. R.; Becker, K. H.; Bellétoile, A.; Bellido, J. A.; BenZvi, S.; Berat, C.; Bertou, X.; Biermann, P. L.; Billoir, P.; Blanco, F.; Blanco, M.; Bleve, C.; Blümer, H.; Bohácová, M.; Boncioli, D.; Bonifazi, C.; Bonino, R.; Borodai, N.; Brack, J.; Brancus, I.; Brogueira, P.; Brown, W. C.; Bruijn, R.; Buchholz, P.; Bueno, A.; Burton, R. E.; Caballero-Mora, K. S.; Caccianiga, B.; Caramete, L.; Caruso, R.; Castellina, A.; Catalano, O.; Cataldi, G.; Cazon, L.; Cester, R.; Chauvin, J.; Cheng, S. H.; Chiavassa, A.; Chinellato, J. A.; Chirinos Diaz, J.; Chudoba, J.; Cilmo, M.; Clay, R. W.; Coluccia, M. R.; Conceição, R.; Contreras, F.; Cook, H.; Cooper, M. J.; Coppens, J.; Cordier, A.; Coutu, S.; Covault, C. E.; Creusot, A.; Criss, A.; Cronin, J.; Curutiu, A.; Dagoret-Campagne, S.; Dallier, R.; Dasso, S.; Daumiller, K.; Dawson, B. R.; de Almeida, R. M.; De Domenico, M.; De Donato, C.; de Jong, S. J.; De La Vega, G.; de Mello Junior, W. J. M.; de Mello Neto, J. R. T.; De Mitri, I.; de Souza, V.; de Vries, K. D.; del Peral, L.; del Río, M.; Deligny, O.; Dembinski, H.; Dhital, N.; Di Giulio, C.; Díaz Castro, M. L.; Diep, P. N.; Diogo, F.; Dobrigkeit, C.; Docters, W.; D'Olivo, J. C.; Dong, P. N.; Dorofeev, A.; dos Anjos, J. C.; Dova, M. T.; D'Urso, D.; Dutan, I.; Ebr, J.; Engel, R.; Erdmann, M.; Escobar, C. O.; Espadanal, J.; Etchegoyen, A.; Facal San Luis, P.; Fajardo Tapia, I.; Falcke, H.; Farrar, G.; Fauth, A. C.; Fazzini, N.; Ferguson, A. P.; Fick, B.; Filevich, A.; Filipcic, A.; Fliescher, S.; Fracchiolla, C. E.; Fraenkel, E. D.; Fratu, O.; Fröhlich, U.; Fuchs, B.; Gaior, R.; Gamarra, R. F.; Gambetta, S.; García, B.; Garcia Roca, S. T.; Garcia-Gamez, D.; Garcia-Pinto, D.; Gascon, A.; Gemmeke, H.; Ghia, P. L.; Giaccari, U.; Giller, M.; Glass, H.; Gold, M. S.; Golup, G.; Gomez Albarracin, F.; Gómez Berisso, M.; Gómez Vitale, P. F.; Gonçalves, P.; Gonzalez, D.; Gonzalez, J. G.; Gookin, B.; Gorgi, A.; Gouffon, P.; Grashorn, E.; Grebe, S.; Griffith, N.; Grigat, M.; Grillo, A. F.; Guardincerri, Y.; Guarino, F.; Guedes, G. P.; Guzman, A.; Hague, J. D.; Hansen, P.; Harari, D.; Harmsma, S.; Harrison, T. A.; Harton, J. L.; Haungs, A.; Hebbeker, T.; Heck, D.; Herve, A. E.; Hojvat, C.; Hollon, N.; Holmes, V. C.; Homola, P.; Hörandel, J. R.; Horneffer, A.; Horvath, P.; Hrabovský, M.; Huege, T.; Insolia, A.; Ionita, F.; Italiano, A.; Jarne, C.; Jiraskova, S.; Josebachuili, M.; Kadija, K.; Kampert, K. H.; Karhan, P.; Kasper, P.; Kégl, B.; Keilhauer, B.; Keivani, A.; Kelley, J. L.; Kemp, E.; Kieckhafer, R. M.; Klages, H. O.; Kleifges, M.; Kleinfeller, J.; Knapp, J.; Koang, D.-H.; Kotera, K.; Krohm, N.; Krömer, O.; Kruppke-Hansen, D.; Kuehn, F.; Kuempel, D.; Kulbartz, J. K.; Kunka, N.; La Rosa, G.; Lachaud, C.; Lauer, R.; Lautridou, P.; Le Coz, S.; Leão, M. S. A. B.; Lebrun, D.; Lebrun, P.; Leigui de Oliveira, M. A.; Letessier-Selvon, A.; Lhenry-Yvon, I.; Link, K.; López, R.; Lopez Agüera, A.; Louedec, K.; Lozano Bahilo, J.; Lu, L.; Lucero, A.; Ludwig, M.; Lyberis, H.; Macolino, C.; Maldera, S.; Mandat, D.; Mantsch, P.; Mariazzi, A. G.; Marin, J.; Marin, V.; Maris, I. C.; Marquez Falcon, H. R.; Marsella, G.; Martello, D.; Martin, L.; Martinez, H.; Martínez Bravo, O.; Mathes, H. J.; Matthews, J.; Matthews, J. A. J.; Matthiae, G.; Maurel, D.; Maurizio, D.; Mazur, P. O.; Medina-Tanco, G.; Melissas, M.; Melo, D.; Menichetti, E.; Menshikov, A.; Mertsch, P.; Meurer, C.; Mi'canovi'c, S.; Micheletti, M. I.; Minaya, I. A.; Miramonti, L.; Molina-Bueno, L.; Mollerach, S.; Monasor, M.; Monnier Ragaigne, D.; Montanet, F.; Morales, B.; Morello, C.; Moreno, E.; Moreno, J. C.; Mostafá, M.; Moura, C. A.; Muller, M. A.; Müller, G.; Münchmeyer, M.; Mussa, R.; Navarra, G.; Navarro, J. L.; Navas, S.; Necesal, P.; Nellen, L.; Nelles, A.; Neuser, J.; Nhung, P. T.; Niechciol, M.; Niemietz, L.; Nierstenhoefer, N.; Nitz, D.; Nosek, D.; Nožka, L.; Nyklicek, M.; Oehlschläger, J.; Olinto, A.; Ortiz, M.; Pacheco, N.; Pakk Selmi-Dei, D.; Palatka, M.; Pallotta, J.; Palmieri, N.; Parente, G.; Parizot, E.; Parra, A.; Pastor, S.; Paul, T.; Pech, M.; Pekala, J.; Pelayo, R.; Pepe, I. M.; Perrone, L.; Pesce, R.; Petermann, E.; Petrera, S.; Petrinca, P.; Petrolini, A.; Petrov, Y.; Petrovic, J.; Pfendner, C.; Piegaia, R.; Pierog, T.; Pieroni, P.; Pimenta, M.; Pirronello, V.; Platino, M.; Ponce, V. H.; Pontz, M.; Porcelli, A.; Privitera, P.; Prouza, M.; Quel, E. J.; Querchfeld, S.; Rautenberg, J.; Ravel, O.; Ravignani, D.; Revenu, B.; Ridky, J.; Riggi, S.; Risse, M.; Ristori, P.; Rivera, H.; Rizi, V.; Roberts, J.; Rodrigues de Carvalho, W.; Rodriguez, G.; Rodriguez Martino, J.; Rodriguez Rojo, J.; Rodriguez-Cabo, I.; Rodríguez-Frías, M. D.; Ros, G.; Rosado, J.; Rossler, T.; Roth, M.; Rouillé-d'Orfeuil, B.; Roulet, E.; Rovero, A. C.; Rühle, C.; Saftoiu, A.; Salamida, F.; Salazar, H.; Salesa Greus, F.; Salina, G.; Sánchez, F.; Santo, C. E.; Santos, E.; Santos, E. M.; Sarazin, F.; Sarkar, B.; Sarkar, S.; Sato, R.; Scharf, N.; Scherini, V.; Schieler, H.; Schiffer, P.; Schmidt, A.; Scholten, O.; Schoorlemmer, H.; Schovancova, J.; Schovánek, P.; Schröder, F.; Schulte, S.; Schuster, D.; Sciutto, S. J.; Scuderi, M.; Segreto, A.; Settimo, M.; Shadkam, A.; Shellard, R. C.; Sidelnik, I.; Sigl, G.; Silva Lopez, H. H.; Sima, O.; 'Smiałkowski, A.; Šmída, R.; Snow, G. R.; Sommers, P.; Sorokin, J.; Spinka, H.; Squartini, R.; Srivastava, Y. N.; Stanic, S.; Stapleton, J.; Stasielak, J.; Stephan, M.; Stutz, A.; Suarez, F.; Suomijärvi, T.; Supanitsky, A. D.; Šuša, T.; Sutherland, M. S.; Swain, J.; Szadkowski, Z.; Szuba, M.; Tapia, A.; Tartare, M.; Taşcău, O.; Tavera Ruiz, C. G.; Tcaciuc, R.; Tegolo, D.; Thao, N. T.; Thomas, D.; Tiffenberg, J.; Timmermans, C.; Tkaczyk, W.; Todero Peixoto, C. J.; Toma, G.; Tomé, B.; Tonachini, A.; Travnicek, P.; Tridapalli, D. B.; Tristram, G.; Trovato, E.; Tueros, M.; Ulrich, R.; Unger, M.; Urban, M.; Valdés Galicia, J. F.; Valiño, I.; Valore, L.; van den Berg, A. M.; Varela, E.; Vargas Cárdenas, B.; Vázquez, J. R.; Vázquez, R. A.; Veberic, D.; Verzi, V.; Vicha, J.; Videla, M.; Villaseñor, L.; Wahlberg, H.; Wahrlich, P.; Wainberg, O.; Walz, D.; Watson, A. A.; Weber, M.; Weidenhaupt, K.; Weindl, A.; Werner, F.; Westerhoff, S.; Whelan, B. J.; Widom, A.; Wieczorek, G.; Wiencke, L.; Wilczyńska, B.; Wilczyński, H.; Will, M.; Williams, C.; Winchen, T.; Wommer, M.; Wundheiler, B.; Yamamoto, T.; Yapici, T.; Younk, P.; Yuan, G.; Yushkov, A.; Zamorano, B.; Zas, E.; Zavrtanik, D.; Zavrtanik, M.; Zaw, I.; Zepeda, A.; Zhu, Y.; Zimbres Silva, M.; Ziolkowski, M.

2012-04-01

Observations of cosmic ray arrival directions made with the Pierre Auger Observatory have previously provided evidence of anisotropy at the 99% CL using the correlation of ultra high energy cosmic rays (UHECRs) with objects drawn from the Véron-Cetty Véron catalog. In this paper we report on the use of three catalog independent methods to search for anisotropy. The 2pt-L, 2pt+ and 3pt methods, each giving a different measure of self-clustering in arrival directions, were tested on mock cosmic ray data sets to study the impacts of sample size and magnetic smearing on their results, accounting for both angular and energy resolutions. If the sources of UHECRs follow the same large scale structure as ordinary galaxies in the local Universe and if UHECRs are deflected no more than a few degrees, a study of mock maps suggests that these three methods can efficiently respond to the resulting anisotropy with a P-value = 1.0% or smaller with data sets as few as 100 events. Using data taken from January 1, 2004 to July 31, 2010 we examined the 20,30,...,110 highest energy events with a corresponding minimum energy threshold of about 49.3 EeV. The minimum P-values found were 13.5% using the 2pt-L method, 1.0% using the 2pt+ method and 1.1% using the 3pt method for the highest 100 energy events. In view of the multiple (correlated) scans performed on the data set, these catalog-independent methods do not yield strong evidence of anisotropy in the highest energy cosmic rays.

Stability conditions for exact-exchange Kohn-Sham methods and their relation to correlation energies from the adiabatic-connection fluctuation-dissipation theorem.

PubMed

Bleiziffer, Patrick; Schmidtel, Daniel; Görling, Andreas

2014-11-28

The occurrence of instabilities, in particular singlet-triplet and singlet-singlet instabilities, in the exact-exchange (EXX) Kohn-Sham method is investigated. Hessian matrices of the EXX electronic energy with respect to the expansion coefficients of the EXX effective Kohn-Sham potential in an auxiliary basis set are derived. The eigenvalues of these Hessian matrices determine whether or not instabilities are present. Similar as in the corresponding Hartree-Fock case instabilities in the EXX method are related to symmetry breaking of the Hamiltonian operator for the EXX orbitals. In the EXX methods symmetry breaking can easily be visualized by displaying the local multiplicative exchange potential. Examples (N2, O2, and the polyyne C10H2) for instabilities and symmetry breaking are discussed. The relation of the stability conditions for EXX methods to approaches calculating the Kohn-Sham correlation energy via the adiabatic-connection fluctuation-dissipation (ACFD) theorem is discussed. The existence or nonexistence of singlet-singlet instabilities in an EXX calculation is shown to indicate whether or not the frequency-integration in the evaluation of the correlation energy is singular in the EXX-ACFD method. This method calculates the Kohn-Sham correlation energy through the ACFD theorem theorem employing besides the Coulomb kernel also the full frequency-dependent exchange kernel and yields highly accurate electronic energies. For the case of singular frequency-integrands in the EXX-ACFD method a regularization is suggested. Finally, we present examples of molecular systems for which the self-consistent field procedure of the EXX as well as the Hartree-Fock method can converge to more than one local minimum depending on the initial conditions.

Lead-free 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 nanowires for energy harvesting.

PubMed

Zhou, Zhi; Bowland, Christopher C; Malakooti, Mohammad H; Tang, Haixiong; Sodano, Henry A

2016-03-07

Lead-free piezoelectric nanowires (NWs) show strong potential in sensing and energy harvesting applications due to their flexibility and ability to convert mechanical energy to electric energy. Currently, most lead-free piezoelectric NWs are produced through low yield synthesis methods and result in low electromechanical coupling, which limit their efficiency as energy harvesters. In order to alleviate these issues, a scalable method is developed to synthesize perovskite type 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 (BZT-BCT) NWs with high piezoelectric coupling coefficient. The piezoelectric coupling coefficient of the BZT-BCT NWs is measured by a refined piezoresponse force microscopy (PFM) testing method and shows the highest reported coupling coefficient for lead-free piezoelectric nanowires of 90 ± 5 pm V(-1). Flexible nanocomposites utilizing dispersed BZT-BCT NWs are fabricated to demonstrate an energy harvesting application with an open circuit voltage of up to 6.25 V and a power density of up to 2.25 μW cm(-3). The high electromechanical coupling coefficient and high power density demonstrated with these lead-free NWs produced via a scalable synthesis method shows the potential for high performance NW-based devices.

Two methods for estimating limits to large-scale wind power generation

PubMed Central

Miller, Lee M.; Brunsell, Nathaniel A.; Mechem, David B.; Gans, Fabian; Monaghan, Andrew J.; Vautard, Robert; Keith, David W.; Kleidon, Axel

2015-01-01

Wind turbines remove kinetic energy from the atmospheric flow, which reduces wind speeds and limits generation rates of large wind farms. These interactions can be approximated using a vertical kinetic energy (VKE) flux method, which predicts that the maximum power generation potential is 26% of the instantaneous downward transport of kinetic energy using the preturbine climatology. We compare the energy flux method to the Weather Research and Forecasting (WRF) regional atmospheric model equipped with a wind turbine parameterization over a 105 km2 region in the central United States. The WRF simulations yield a maximum generation of 1.1 We⋅m−2, whereas the VKE method predicts the time series while underestimating the maximum generation rate by about 50%. Because VKE derives the generation limit from the preturbine climatology, potential changes in the vertical kinetic energy flux from the free atmosphere are not considered. Such changes are important at night when WRF estimates are about twice the VKE value because wind turbines interact with the decoupled nocturnal low-level jet in this region. Daytime estimates agree better to 20% because the wind turbines induce comparatively small changes to the downward kinetic energy flux. This combination of downward transport limits and wind speed reductions explains why large-scale wind power generation in windy regions is limited to about 1 We⋅m−2, with VKE capturing this combination in a comparatively simple way. PMID:26305925

Comparative assessment of computational methods for the determination of solvation free energies in alcohol-based molecules.

PubMed

Martins, Silvia A; Sousa, Sergio F

2013-06-05

The determination of differences in solvation free energies between related drug molecules remains an important challenge in computational drug optimization, when fast and accurate calculation of differences in binding free energy are required. In this study, we have evaluated the performance of five commonly used polarized continuum model (PCM) methodologies in the determination of solvation free energies for 53 typical alcohol and alkane small molecules. In addition, the performance of these PCM methods, of a thermodynamic integration (TI) protocol and of the Poisson-Boltzmann (PB) and generalized Born (GB) methods, were tested in the determination of solvation free energies changes for 28 common alkane-alcohol transformations, by the substitution of an hydrogen atom for a hydroxyl substituent. The results show that the solvation model D (SMD) performs better among the PCM-based approaches in estimating solvation free energies for alcohol molecules, and solvation free energy changes for alkane-alcohol transformations, with an average error below 1 kcal/mol for both quantities. However, for the determination of solvation free energy changes on alkane-alcohol transformation, PB and TI yielded better results. TI was particularly accurate in the treatment of hydroxyl groups additions to aromatic rings (0.53 kcal/mol), a common transformation when optimizing drug-binding in computer-aided drug design. Copyright © 2013 Wiley Periodicals, Inc.

Hauser-Feshbach fission fragment de-excitation with calculated macroscopic-microscopic mass yields

NASA Astrophysics Data System (ADS)

Jaffke, Patrick; Möller, Peter; Talou, Patrick; Sierk, Arnold J.

2018-03-01

The Hauser-Feshbach statistical model is applied to the de-excitation of primary fission fragments using input mass yields calculated with macroscopic-microscopic models of the potential energy surface. We test the sensitivity of the prompt fission observables to the input mass yields for two important reactions, 235U(nth,f ) and 239Pu(nth,f ) , for which good experimental data exist. General traits of the mass yields, such as the location of the peaks and their widths, can impact both the prompt neutron and γ -ray multiplicities, as well as their spectra. Specifically, we use several mass yields to determine a linear correlation between the calculated prompt neutron multiplicity ν ¯ and the average heavy-fragment mass 〈Ah〉 of the input mass yields ∂ ν ¯/∂ 〈Ah〉 =±0.1 (n /f ) /u . The mass peak width influences the correlation between the total kinetic energy of the fission fragments and the total number of prompt neutrons emitted, ν¯T(TKE ) . Typical biases on prompt particle observables from using calculated mass yields instead of experimental ones are δ ν ¯=4 % for the average prompt neutron multiplicity, δ M ¯γ=1 % for the average prompt γ -ray multiplicity, δ ɛ¯nLAB=1 % for the average outgoing neutron energy, δ ɛ¯γ=1 % for the average γ -ray energy, and δ 〈TKE 〉=0.4 % for the average total kinetic energy of the fission fragments.

A semi-classical approach to the calculation of highly excited rotational energies for asymmetric-top molecules

PubMed Central

Schmiedt, Hanno; Schlemmer, Stephan; Yurchenko, Sergey N.; Yachmenev, Andrey

2017-01-01

We report a new semi-classical method to compute highly excited rotational energy levels of an asymmetric-top molecule. The method forgoes the idea of a full quantum mechanical treatment of the ro-vibrational motion of the molecule. Instead, it employs a semi-classical Green's function approach to describe the rotational motion, while retaining a quantum mechanical description of the vibrations. Similar approaches have existed for some time, but the method proposed here has two novel features. First, inspired by the path integral method, periodic orbits in the phase space and tunneling paths are naturally obtained by means of molecular symmetry analysis. Second, the rigorous variational method is employed for the first time to describe the molecular vibrations. In addition, we present a new robust approach to generating rotational energy surfaces for vibrationally excited states; this is done in a fully quantum-mechanical, variational manner. The semi-classical approach of the present work is applied to calculating the energies of very highly excited rotational states and it reduces dramatically the computing time as well as the storage and memory requirements when compared to the fullly quantum-mechanical variational approach. Test calculations for excited states of SO2 yield semi-classical energies in very good agreement with the available experimental data and the results of fully quantum-mechanical calculations. PMID:28000807

How Methylation Modifies the Photophysics of the Native All- trans-Retinal Protonated Schiff Base: A CASPT2/MD Study in Gas Phase and in Methanol.

PubMed

Barata-Morgado, Rute; Sánchez, M Luz; Muñoz-Losa, Aurora; Martín, M Elena; Olivares Del Valle, Francisco J; Aguilar, Manuel A

2018-03-22

A comparison between the free-energy surfaces of the all- trans-retinal protonated Schiff base (RPSB) and its 10-methylated derivative in gas phase and methanol solution is performed at CASSCF//CASSCF and CASPT2//CASSCF levels. Solvent effects were included using the average solvent electrostatic potential from molecular dynamics method. This is a QM/MM (quantum mechanics/molecular mechanics) method that makes use of the mean field approximation. It is found that the methyl group bonded to C10 produces noticeable changes in the solution free-energy profile of the S 1 excited state, mainly in the relative stability of the minimum energy conical intersections (MECIs) with respect to the Franck-Condon (FC) point. The conical intersections yielding the 9- cis and 11- cis isomers are stabilized while that yielding the 13- cis isomer is destabilized; in fact, it becomes inaccessible by excitation to S 1 . Furthermore, the planar S 1 minimum is not present in the methylated compound. The solvent notably stabilizes the S 2 excited state at the FC geometry. Therefore, if the S 2 state has an effect on the photoisomerization dynamics, it must be because it permits the RPSB population to branch around the FC point. All these changes combine to speed up the photoisomerization in the 10-methylated compound with respect to the native compound.

Multiple exciton generation in cluster-free alloy Cd(x)Hg(1-x)Te colloidal quantum dots synthesized in water.

PubMed

Kershaw, Stephen V; Kalytchuk, Sergii; Zhovtiuk, Olga; Shen, Qing; Oshima, Takuya; Yindeesuk, Witoon; Toyoda, Taro; Rogach, Andrey L

2014-12-21

A number of different composition CdxHg1-xTe alloy quantum dots have been synthesized using a modified aqueous synthesis and ion exchange method. The benefits of good stoichiometric control and high emission quantum yield were retained whilst also ensuring that the tendency to form gel-like clusters and adsorb excess cations in the stabilizing ligand shells was mitigated using a sequestering method to remove excess ionic material during and after the synthesis. This was highly desirable for ultrafast carrier dynamics measurements, avoiding strong photocharging effects which may mask fundamental carrier signals. Transient grating measurements revealed a composition dependent carrier multiplication process which competes with phonon mediated carrier cooling to deplete the initial hot carrier population. The interplay between these two mechanisms is strongly dependent on the electron effective mass which in these alloys has a marked composition dependence and may be considerably lower than the hole effective mass. For a composition x = 0.52 we measured a maximum carrier multiplication quantum yield of 199 ± 19% with pump photon energy 3 times the bandgap energy, Eg, whilst the threshold energy is calculated to be just 2.15Eg. There is some evidence to suggest an impact ionization process analogous to the inverse Auger S mechanism seen in bulk CdxHg1-xTe.

Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism

NASA Astrophysics Data System (ADS)

Beuerle, Matthias; Graf, Daniel; Schurkus, Henry F.; Ochsenfeld, Christian

2018-05-01

We present efficient methods to calculate beyond random phase approximation (RPA) correlation energies for molecular systems with up to 500 atoms. To reduce the computational cost, we employ the resolution-of-the-identity and a double-Laplace transform of the non-interacting polarization propagator in conjunction with an atomic orbital formalism. Further improvements are achieved using integral screening and the introduction of Cholesky decomposed densities. Our methods are applicable to the dielectric matrix formalism of RPA including second-order screened exchange (RPA-SOSEX), the RPA electron-hole time-dependent Hartree-Fock (RPA-eh-TDHF) approximation, and RPA renormalized perturbation theory using an approximate exchange kernel (RPA-AXK). We give an application of our methodology by presenting RPA-SOSEX benchmark results for the L7 test set of large, dispersion dominated molecules, yielding a mean absolute error below 1 kcal/mol. The present work enables calculating beyond RPA correlation energies for significantly larger molecules than possible to date, thereby extending the applicability of these methods to a wider range of chemical systems.

Folding free energy surfaces of three small proteins under crowding: validation of the postprocessing method by direct simulation

NASA Astrophysics Data System (ADS)

Qin, Sanbo; Mittal, Jeetain; Zhou, Huan-Xiang

2013-08-01

We have developed a ‘postprocessing’ method for modeling biochemical processes such as protein folding under crowded conditions (Qin and Zhou 2009 Biophys. J. 97 12-19). In contrast to the direct simulation approach, in which the protein undergoing folding is simulated along with crowders, the postprocessing method requires only the folding simulation without crowders. The influence of the crowders is then obtained by taking conformations from the crowder-free simulation and calculating the free energies of transferring to the crowders. This postprocessing yields the folding free energy surface of the protein under crowding. Here the postprocessing results for the folding of three small proteins under ‘repulsive’ crowding are validated by those obtained previously by the direct simulation approach (Mittal and Best 2010 Biophys. J. 98 315-20). This validation confirms the accuracy of the postprocessing approach and highlights its distinct advantages in modeling biochemical processes under cell-like crowded conditions, such as enabling an atomistic representation of the test proteins.

Middle atmosphere heating by exothermic chemical reactions involving odd-hydrogen species

NASA Technical Reports Server (NTRS)

Mlynczak, Martin G.; Solomon, Susan

1991-01-01

The rate of heating which occurs in the middle atmosphere due to four exothermic reactions involving members of the odd-hydrogen family is calculated. The following reactions are considered: O + OH yields O2 + H; H + O2 + M yields HO2 + M; H + O3 yields OH + O2; and O + HO2 yields OH + O2. It is shown that the heating rates due to these reactions rival the oxygen-related heating rates conventionally considered in middle-atmosphere models. The conversion of chemical potential energy into molecular translational energy (heat) by these odd-hydrogen reactions is shown to be a significant energy source in the middle atmosphere that has not been previously considered.

Energy of charged states in the acetanilide crystal: Trapping of charge-transfer states at vacancies as a possible mechanism for optical damage

NASA Astrophysics Data System (ADS)

Tsiaousis, D.; Munn, R. W.

2004-04-01

Calculations for the acetanilide crystal yield the effective polarizability (16.6 Å3), local electric field tensor, effective dipole moment (5.41 D), and dipole-dipole energy (-12.8 kJ/mol). Fourier-transform techniques are used to calculate the polarization energy P for a single charge in the perfect crystal (-1.16 eV); the charge-dipole energy WD is zero if the crystal carries no bulk dipole moment. Polarization energies for charge-transfer (CT) pairs combine with the Coulomb energy EC to give the screened Coulomb energy Escr; screening is nearly isotropic, with Escr≈EC/2.7. For CT pairs WD reduces to a term δWD arising from the interaction of the charge on each ion with the change in dipole moment on the other ion relative to the neutral molecule. The dipole moments calculated by density-functional theory methods with the B3LYP functional at the 6-311++G** level are 3.62 D for the neutral molecule, changing to 7.13 D and 4.38 D for the anion and cation, relative to the center of mass. Because of the large change in the anion, δWD reaches -0.9 eV and modifies the sequence of CT energies markedly from that of Escr, giving the lowest two CT pairs at -1.98 eV and -1.41 eV. The changes in P and WD near a vacancy are calculated; WD changes for the individual charges because the vacancy removes a dipole moment and modifies the crystal dielectric response, but δWD and EC do not change. A vacancy yields a positive change ΔP that scatters a charge or CT pair, but the change ΔWD can be negative and large enough to outweigh ΔP, yielding traps with depths that can exceed 150 meV for single charges and for CT pairs. Divacancies yield traps with depths nearly equal to the sum of those produced by the separate vacancies and so they can exceed 300 meV. These results are consistent with a mechanism of optical damage in which vacancies trap optically generated CT pairs that recombine and release energy; this can disrupt the lattice around the vacancy, thereby favoring trapping and recombination of CT pairs generated by subsequent photon absorption, leading to further lattice disruption. Revisions to previous calculations on trapping of CT pairs in anthracene are reported.

Yield of reversible colloidal gels during flow start-up: release from kinetic arrest.

PubMed

Johnson, Lilian C; Landrum, Benjamin J; Zia, Roseanna N

2018-06-05

Yield of colloidal gels during start-up of shear flow is characterized by an overshoot in shear stress that accompanies changes in network structure. Prior studies of yield of reversible colloidal gels undergoing strong flow model the overshoot as the point at which network rupture permits fluidization. However, yield under weak flow, which is of interest in many biological and industrial fluids shows no such disintegration. The mechanics of reversible gels are influenced by bond strength and durability, where ongoing rupture and re-formation impart aging that deepens kinetic arrest [Zia et al., J. Rheol., 2014, 58, 1121], suggesting that yield be viewed as release from kinetic arrest. To explore this idea, we study reversible colloidal gels during start-up of shear flow via dynamic simulation, connecting rheological yield to detailed measurements of structure, bond dynamics, and potential energy. We find that pre-yield stress grows temporally with the changing roles of microscopic transport processes: early time behavior is set by Brownian diffusion; later, advective displacements permit relative particle motion that stretches bonds and stores energy. Stress accumulates in stretched, oriented bonds until yield, which is a tipping point to energy release, and is passed with a fully intact network, where the loss of very few bonds enables relaxation of many, easing glassy arrest. This is immediately followed by a reversal to growth in potential energy during bulk plastic deformation and condensation into larger particle domains, supporting the view that yield is an activated release from kinetic arrest. The continued condensation of dense domains and shrinkage of network surfaces, along with a decrease in the potential energy, permit the gel to evolve toward more complete phase separation, supporting our view that yield of weakly sheared gels is a 'non-equilibrium phase transition'. Our findings may be particularly useful for industrial or other coatings, where weak, slow application via shear may lead to phase separation, inhibiting smooth distribution.

Atomic decomposition of the protein solvation free energy and its application to amyloid-beta protein in water

NASA Astrophysics Data System (ADS)

Chong, Song-Ho; Ham, Sihyun

2011-07-01

We report the development of an atomic decomposition method of the protein solvation free energy in water, which ascribes global change in the solvation free energy to local changes in protein conformation as well as in hydration structure. So far, empirical decomposition analyses based on simple continuum solvation models have prevailed in the study of protein-protein interactions, protein-ligand interactions, as well as in developing scoring functions for computer-aided drug design. However, the use of continuum solvation model suffers serious drawbacks since it yields the protein free energy landscape which is quite different from that of the explicit solvent model and since it does not properly account for the non-polar hydrophobic effects which play a crucial role in biological processes in water. Herein, we develop an exact and general decomposition method of the solvation free energy that overcomes these hindrances. We then apply this method to elucidate the molecular origin for the solvation free energy change upon the conformational transitions of 42-residue amyloid-beta protein (Aβ42) in water, whose aggregation has been implicated as a primary cause of Alzheimer's disease. We address why Aβ42 protein exhibits a great propensity to aggregate when transferred from organic phase to aqueous phase.

Determination of relative ion chamber calibration coefficients from depth-ionization measurements in clinical electron beams

NASA Astrophysics Data System (ADS)

Muir, B. R.; McEwen, M. R.; Rogers, D. W. O.

2014-10-01

A method is presented to obtain ion chamber calibration coefficients relative to secondary standard reference chambers in electron beams using depth-ionization measurements. Results are obtained as a function of depth and average electron energy at depth in 4, 8, 12 and 18 MeV electron beams from the NRC Elekta Precise linac. The PTW Roos, Scanditronix NACP-02, PTW Advanced Markus and NE 2571 ion chambers are investigated. The challenges and limitations of the method are discussed. The proposed method produces useful data at shallow depths. At depths past the reference depth, small shifts in positioning or drifts in the incident beam energy affect the results, thereby providing a built-in test of incident electron energy drifts and/or chamber set-up. Polarity corrections for ion chambers as a function of average electron energy at depth agree with literature data. The proposed method produces results consistent with those obtained using the conventional calibration procedure while gaining much more information about the behavior of the ion chamber with similar data acquisition time. Measurement uncertainties in calibration coefficients obtained with this method are estimated to be less than 0.5%. These results open up the possibility of using depth-ionization measurements to yield chamber ratios which may be suitable for primary standards-level dissemination.

Effects of partly replacing dietary starch with fiber and fat on milk production and energy partitioning.

PubMed

Boerman, J P; Potts, S B; VandeHaar, M J; Lock, A L

2015-10-01

The effects of partly replacing dietary starch with fiber and fat to provide a diet with similar net energy for lactation (NEL) density on yields of milk and milk components and on energy partitioning were evaluated in a crossover design experiment. Holstein cows (n = 32; 109 ± 22 d in milk, mean ± standard deviation) were randomly assigned to treatment sequence. Treatments were a high-starch diet containing 33% corn grain (mixture of dry ground and high-moisture corn; HS) or a high-fiber, high-fat diet containing 2.5% palmitic acid-enriched fatty acid (FA) supplement (HFF). Diets contained corn silage, alfalfa silage, and wheat straw as forage sources; HS contained 32% starch, 3.2% FA, and 25% neutral detergent fiber, whereas HFF contained 16% starch, 5.4% FA, and 33% neutral detergent fiber. Compared with HS, the HFF treatment reduced milk yield, milk protein concentration, and milk protein yield, but increased milk fat concentration, milk fat yield, milk energy output, and milk to feed ratio (energy-corrected milk/dry matter intake). The HFF treatment reduced the yield of de novo synthesized (< 16-carbon) milk FA and increased the yield of 16-carbon milk FA. Yield of preformed (> 16-carbon) milk FA was not different. The HFF treatment increased plasma concentrations of triglycerides and nonesterified fatty acids, but decreased plasma concentration of insulin. Compared with HS, the HFF treatment reduced body weight gain, change in body condition score, and fat thickness over the rump and rib. Calculated body energy gain, as a fraction of NEL use, was less for HFF than HS, whereas milk energy as a fraction of NEL use was increased for HFF. We concluded that the 2 treatments resulted in similar apparent NEL densities and intakes, but the HS treatment partitioned more energy toward body gain whereas the HFF treatment partitioned more energy toward milk. A high-fiber, high-fat diet might diminish the incidence of over conditioning in mid-lactation cows while maintaining high milk production. Copyright © 2015 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies.

PubMed

Escorihuela, Jorge; Das, Anita; Looijen, Wilhelmus J E; van Delft, Floris L; Aquino, Adelia J A; Lischka, Hans; Zuilhof, Han

2018-01-05

Stimulated by its success in both bioconjugation and surface modification, we studied the strain-promoted oxidation-controlled cycloalkyne-1,2-quinone cycloaddition (SPOCQ) in three ways. First, the second-order rate constants and activation parameters (ΔH ⧧ ) were determined of various cyclooctynes reacting with 4-tert-butyl-1,2-quinone in a SPOCQ reaction, yielding values for ΔH ⧧ of 4.5, 7.3, and 12.1 kcal/mol, for bicyclo[6.1.0]non-4-yne (BCN), cyclooctyne (OCT), and dibenzoazacyclooctyne (DIBAC), respectively. Second, their reaction paths were investigated in detail by a range of quantum mechanical calculations. Single-configuration theoretical methods, like various DFT and a range of MP2-based methods, typically overestimate this barrier by 3-8 kcal/mol (after inclusion of zero-point energy, thermal, and solvation corrections), whereas MP2 itself underestimates the barrier significantly. Only dispersion-corrected DFT methods like B97D (yielding 4.9, 6.4, and 12.1 kcal/mol for these three reactions) and high-level CCSD(T) and multireference multiconfiguration AQCC ab initio approaches (both yielding 8.2 kcal/mol for BCN) give good approximations of experimental data. Finally, the multireference methods show that the radical character in the TS is rather small, thus rationalizing the use of single-reference methods like B97D and SCS-MP2 as intrinsically valid approaches.

Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies

PubMed Central

2017-01-01

Stimulated by its success in both bioconjugation and surface modification, we studied the strain-promoted oxidation-controlled cycloalkyne–1,2-quinone cycloaddition (SPOCQ) in three ways. First, the second-order rate constants and activation parameters (ΔH⧧) were determined of various cyclooctynes reacting with 4-tert-butyl-1,2-quinone in a SPOCQ reaction, yielding values for ΔH⧧ of 4.5, 7.3, and 12.1 kcal/mol, for bicyclo[6.1.0]non-4-yne (BCN), cyclooctyne (OCT), and dibenzoazacyclooctyne (DIBAC), respectively. Second, their reaction paths were investigated in detail by a range of quantum mechanical calculations. Single-configuration theoretical methods, like various DFT and a range of MP2-based methods, typically overestimate this barrier by 3–8 kcal/mol (after inclusion of zero-point energy, thermal, and solvation corrections), whereas MP2 itself underestimates the barrier significantly. Only dispersion-corrected DFT methods like B97D (yielding 4.9, 6.4, and 12.1 kcal/mol for these three reactions) and high-level CCSD(T) and multireference multiconfiguration AQCC ab initio approaches (both yielding 8.2 kcal/mol for BCN) give good approximations of experimental data. Finally, the multireference methods show that the radical character in the TS is rather small, thus rationalizing the use of single-reference methods like B97D and SCS-MP2 as intrinsically valid approaches. PMID:29260879

Biofuel manufacturing from woody biomass: effects of sieve size used in biomass size reduction.

PubMed

Zhang, Meng; Song, Xiaoxu; Deines, T W; Pei, Z J; Wang, Donghai

2012-01-01

Size reduction is the first step for manufacturing biofuels from woody biomass. It is usually performed using milling machines and the particle size is controlled by the size of the sieve installed on a milling machine. There are reported studies about the effects of sieve size on energy consumption in milling of woody biomass. These studies show that energy consumption increased dramatically as sieve size became smaller. However, in these studies, the sugar yield (proportional to biofuel yield) in hydrolysis of the milled woody biomass was not measured. The lack of comprehensive studies about the effects of sieve size on energy consumption in biomass milling and sugar yield in hydrolysis process makes it difficult to decide which sieve size should be selected in order to minimize the energy consumption in size reduction and maximize the sugar yield in hydrolysis. The purpose of this paper is to fill this gap in the literature. In this paper, knife milling of poplar wood was conducted using sieves of three sizes (1, 2, and 4 mm). Results show that, as sieve size increased, energy consumption in knife milling decreased and sugar yield in hydrolysis increased in the tested range of particle sizes.

Creation of High-Yield Polyhydroxyalkanoates Engineered Strains by Low Energy Ion Implantation

NASA Astrophysics Data System (ADS)

Qian, Shiquan; Cheng, Ying; Zhu, Suwen; Cheng, Beijiu

2008-12-01

Polyhydroxyalkanoates (PHAs), as a candidate for biodegradable plastic materials, can be synthesized by numerous microorganisms. However, as its production cost is high in comparison with those of chemically synthesized plastics, a lot of research has been focused on the efficient production of PHAs using different methods. In the present study, the mutation effects of PHAs production in strain pCB4 were investigated with implantation of low energy ions. It was found that under the implantation conditions of 7.8 × 1014 N+/cm2 at 10 keV, a high-yield PHAs strain with high genetic stability was generated from many mutants. After optimizing its fermentation conditions, the biomass, PHAs concentration and PHAs content of pCBH4 reached 2.26 g/L, 1.81 g/L, and 80.08% respectively, whereas its wild type controls were about 1.24 g/L, 0.61 g/L, and 49.20%. Moreover, the main constituent of PHAs was identified as poly-3-hydroxybutyrates (PHB) in the mutant stain and the yield of this compound was increased up to 41.33% in contrast to that of 27.78% in the wild type strain.

The effect of a combined biological and thermo-mechanical pretreatment of wheat straw on energy yields in coupled ethanol and methane generation.

PubMed

Theuretzbacher, Franz; Blomqvist, Johanna; Lizasoain, Javier; Klietz, Lena; Potthast, Antje; Horn, Svein Jarle; Nilsen, Paal J; Gronauer, Andreas; Passoth, Volkmar; Bauer, Alexander

2015-10-01

Ethanol and biogas are energy carriers that could contribute to a future energy system independent of fossil fuels. Straw is a favorable bioenergy substrate as it does not compete with food or feed production. As straw is very resistant to microbial degradation, it requires a pretreatment to insure efficient conversion to ethanol and/or methane. This study investigates the effect of combining biological pretreatment and steam explosion on ethanol and methane yields in order to improve the coupled generation process. Results show that the temperature of the steam explosion pretreatment has a particularly strong effect on possible ethanol yields, whereas combination with the biological pretreatment showed no difference in overall energy yield. The highest overall energy output was found to be 10.86 MJ kg VS(-1) using a combined biological and steam explosion pretreatment at a temperature of 200°C. Copyright © 2015 Elsevier Ltd. All rights reserved.

Steam gasification of acid-hydrolysis biomass CAHR for clean syngas production.

PubMed

Chen, Guanyi; Yao, Jingang; Yang, Huijun; Yan, Beibei; Chen, Hong

2015-03-01

Main characteristics of gaseous product from steam gasification of acid-hydrolysis biomass CAHR have been investigated experimentally. The comparison in terms of evolution of syngas flow rate, syngas quality and apparent thermal efficiency was made between steam gasification and pyrolysis in the lab-scale apparatus. The aim of this study was to determine the effects of temperature and steam to CAHR ratio on gas quality, syngas yield and energy conversion. The results showed that syngas and energy yield were better with gasification compared to pyrolysis under identical thermal conditions. Both high gasification temperature and introduction of proper steam led to higher gas quality, higher syngas yield and higher energy conversion efficiency. However, excessive steam reduced hydrogen yield and energy conversion efficiency. The optimal value of S/B was found to be 3.3. The maximum value of energy ratio was 0.855 at 800°C with the optimal S/B value. Copyright © 2014 Elsevier Ltd. All rights reserved.

Critical study of the dispersive n- 90Zr mean field by means of a new variational method

NASA Astrophysics Data System (ADS)

Mahaux, C.; Sartor, R.

1994-02-01

A new variational method is developed for the construction of the dispersive nucleon-nucleus mean field at negative and positive energies. Like the variational moment approach that we had previously proposed, the new method only uses phenomenological optical-model potentials as input. It is simpler and more flexible than the previous approach. It is applied to a critical investigation of the n- 90Zr mean field between -25 and +25 MeV. This system is of particular interest because conflicting results had recently been obtained by two different groups. While the imaginary parts of the phenomenological optical-model potentials provided by these two groups are similar, their real parts are quite different. Nevertheless, we demonstrate that these two sets of phenomenological optical-model potentials are both compatible with the dispersion relation which connects the real and imaginary parts of the mean field. Previous hints to the contrary, by one of the two other groups, are shown to be due to unjustified approximations. A striking outcome of the present study is that it is important to explicitly introduce volume absorption in the dispersion relation, although volume absorption is negligible in the energy domain investigated here. Because of the existence of two sets of phenomenological optical-model potentials, our variational method yields two dispersive mean fields whose real parts are quite different at small or negative energies. No preference for one of the two dispersive mean fields can be expressed on purely empirical grounds since they both yield fair agreement with the experimental cross sections as well as with the observed energies of the bound single-particle states. However, we argue that one of these two mean fields is physically more meaningful, because the radial shape of its Hartree-Fock type component is independent of energy, as expected on theoretical grounds. This preferred mean field is very close to the one which had been obtained by the Ohio University group by means of fits to experimental cross sections. It is also in good agreement with a recent determination of the p- 90Zr average potential.

Energy dependence of fission product yields from 235U, 238U, and 239Pu with monoenergetic neutrons between thermal and 14.8 MeV

NASA Astrophysics Data System (ADS)

Gooden, Matthew; Arnold, Charles; Bhike, Megha; Bredeweg, Todd; Fowler, Malcolm; Krishichayan; Tonchev, Anton; Tornow, Werner; Stoyer, Mark; Vieira, David; Wilhelmy, Jerry

2017-09-01

Under a joint collaboration between TUNL-LANL-LLNL, a set of absolute fission product yield measurements has been performed. The energy dependence of a number of cumulative fission product yields (FPY) have been measured using quasi-monoenergetic neutron beams for three actinide targets, 235U, 238U and 239Pu, between 0.5 and 14.8 MeV. The FPYs were measured by a combination of fission counting using specially designed dual-fission chambers and γ-ray counting. Each dual-fission chamber is a back-to-back ionization chamber encasing an activation target in the center with thin deposits of the same target isotope in each chamber. This method allows for the direct measurement of the total number of fissions in the activation target with no reference to the fission cross-section, thus reducing uncertainties. γ-ray counting of the activation target was performed on well-shielded HPGe detectors over a period of two months post irradiation to properly identify fission products. Reported are absolute cumulative fission product yields for incident neutron energies of 0.5, 1.37, 2.4, 3.6, 4.6, 5.5, 7.5, 8.9 and 14.8 MeV. Preliminary results from thermal irradiations at the MIT research reactor will also be presented and compared to present data and evaluations. This work was performed under the auspices of the U.S. Department of Energy by Los Alamos National Security, LLC under contract DE-AC52-06NA25396, Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344 and by Duke University and Triangle Universities Nuclear Laboratory through NNSA Stewardship Science Academic Alliance grant No. DE-FG52-09NA29465, DE-FG52-09NA29448 and Office of Nuclear Physics Grant No. DE-FG02-97ER41033.

Study of Catalyst Variation Effect in Glycerol Conversion Process to Hydrogen Gas by Steam Reforming

NASA Astrophysics Data System (ADS)

Widayat; Hartono, R.; Elizabeth, E.; Annisa, A. N.

2018-04-01

Along with the economic development, needs of energy being increase too. Hydrogen as alternative energy has many usages. Besides that, hydrogen is one source of energy that is a clean fuel, but process production of hydrogen from natural gas as a raw material has been used for a long time. Therefore, there is need new invention to produce hydrogen from the others raw material. Glycerol, a byproduct of biodiesel production, is a compound which can be used as a raw material for hydrogen production. By using glycerol as a raw material of hydrogen production, we can get added value of glycerol as well as an energy source solution. The process production of hydrogen by steam reforming is a thermochemical process with efficiency 70%. This process needs contribution of catalyst to improve its efficiency and selectivity of the process. In this study will be examined the effect variation of catalyst for glycerol conversion process to hydrogen by steam reforming. The method for catalyst preparation was variation of catalyst impregnation composition, catalyst calcined with difference concentration of hydrochloric acid and calcined with difference hydrochloric acid ratio. After that, all of catalyst which have been prepared, used for steam reforming process for hydrogen production from glycerol as a raw material. From the study, the highest yield of hydrogen gas showed in the process production by natural zeolite catalyst with 1:15 Hydrochloric acid ratio was 42.28%. Hydrogen yield for 2M calcined natural zeolite catalyst was 38.37%, for ZSM-5 catalyst was 15.83%, for 0.5M calcined natural zeolite was 13.09% and for ultrasonic natural zeolite was 11.43%. The lowest yield of hydrogen gas showed in catalyst 2Zn/ZSM-5 with 11.22%. This result showed that hydrogen yield product was affected by catalyst variation because of the catalyst has difference characteristic and difference catalytic activity after the catalyst preparation process.

Scale transition using dislocation dynamics and the nudged elastic band method

DOE PAGES

Sobie, Cameron; Capolungo, Laurent; McDowell, David L.; ...

2017-08-01

Microstructural features such as precipitates or irradiation-induced defects impede dislocation motion and directly influence macroscopic mechanical properties such as yield point and ductility. In dislocation-defect interactions both atomic scale and long range elastic interactions are involved. Thermally assisted dislocation bypass of obstacles occurs when thermal fluctuations and driving stresses contribute sufficient energy to overcome the energy barrier. The Nudged Elastic Band (NEB) method is typically used in the context of atomistic simulations to quantify the activation barriers for a given reaction. In this work, the NEB method is generalized to coarse-grain continuum representations of evolving microstructure states beyond the discretemore » particle descriptions of first principles and atomistics. The method we employed enables the calculation of activation energies for a View the MathML source glide dislocation bypassing a [001] self-interstitial atom loop of size in the range of 4-10 nm with a spacing larger than 150nm in α-iron for a range of applied stresses and interaction geometries. This study is complemented by a comparison between atomistic and continuum based prediction of barriers.« less

Highly efficient and autocatalytic H2₂ dissociation for CO₂ reduction into formic acid with zinc.

PubMed

Jin, Fangming; Zeng, Xu; Liu, Jianke; Jin, Yujia; Wang, Lunying; Zhong, Heng; Yao, Guodong; Huo, Zhibao

2014-03-28

Artificial photosynthesis, specifically H2O dissociation for CO2 reduction with solar energy, is regarded as one of the most promising methods for sustainable energy and utilisation of environmental resources. However, a highly efficient conversion still remains extremely challenging. The hydrogenation of CO2 is regarded as the most commercially feasible method, but this method requires either exotic catalysts or high-purity hydrogen and hydrogen storage, which are regarded as an energy-intensive process. Here we report a highly efficient method of H2O dissociation for reducing CO2 into chemicals with Zn powder that produces formic acid with a high yield of approximately 80%, and this reaction is revealed for the first time as an autocatalytic process in which an active intermediate, ZnH(-) complex, serves as the active hydrogen. The proposed process can assist in developing a new concept for improving artificial photosynthetic efficiency by coupling geochemistry, specifically the metal-based reduction of H2O and CO2, with solar-driven thermochemistry for reducing metal oxide into metal.

Highly efficient and autocatalytic H2O dissociation for CO2 reduction into formic acid with zinc

PubMed Central

Jin, Fangming; Zeng, Xu; Liu, Jianke; Jin, Yujia; Wang, Lunying; Zhong, Heng; Yao, Guodong; Huo, Zhibao

2014-01-01

Artificial photosynthesis, specifically H2O dissociation for CO2 reduction with solar energy, is regarded as one of the most promising methods for sustainable energy and utilisation of environmental resources. However, a highly efficient conversion still remains extremely challenging. The hydrogenation of CO2 is regarded as the most commercially feasible method, but this method requires either exotic catalysts or high-purity hydrogen and hydrogen storage, which are regarded as an energy-intensive process. Here we report a highly efficient method of H2O dissociation for reducing CO2 into chemicals with Zn powder that produces formic acid with a high yield of approximately 80%, and this reaction is revealed for the first time as an autocatalytic process in which an active intermediate, ZnH− complex, serves as the active hydrogen. The proposed process can assist in developing a new concept for improving artificial photosynthetic efficiency by coupling geochemistry, specifically the metal-based reduction of H2O and CO2, with solar-driven thermochemistry for reducing metal oxide into metal. PMID:24675820

Globally optimal superconducting magnets part I: minimum stored energy (MSE) current density map.

PubMed

Tieng, Quang M; Vegh, Viktor; Brereton, Ian M

2009-01-01

An optimal current density map is crucial in magnet design to provide the initial values within search spaces in an optimization process for determining the final coil arrangement of the magnet. A strategy for obtaining globally optimal current density maps for the purpose of designing magnets with coaxial cylindrical coils in which the stored energy is minimized within a constrained domain is outlined. The current density maps obtained utilising the proposed method suggests that peak current densities occur around the perimeter of the magnet domain, where the adjacent peaks have alternating current directions for the most compact designs. As the dimensions of the domain are increased, the current density maps yield traditional magnet designs of positive current alone. These unique current density maps are obtained by minimizing the stored magnetic energy cost function and therefore suggest magnet coil designs of minimal system energy. Current density maps are provided for a number of different domain arrangements to illustrate the flexibility of the method and the quality of the achievable designs.

An improved quasi-diabatic representation of the 1, 2, 3{sup 1}A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

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

Zhu, Xiaolei, E-mail: virtualzx@gmail.com; Malbon, Christopher L., E-mail: clmalbon@gmail.com; Yarkony, David R., E-mail: yarkony@jhu.edu

2016-03-28

In a recent work we constructed a quasi-diabatic representation, H{sup d}, of the 1, 2, 3{sup 1}A adiabatic states of phenol from high level multireference single and double excitation configuration interaction electronic structure data, energies, energy gradients, and derivative couplings. That H{sup d} accurately describes surface minima, saddle points, and also regions of strong nonadiabatic interactions, reproducing the locus of conical intersection seams and the coordinate dependence of the derivative couplings. The present work determines the accuracy of H{sup d} for describing phenol photodissociation. Additionally, we demonstrate that a modest energetic shift of two diabats yields a quantifiably more accuratemore » H{sup d} compared with experimental energetics. The analysis shows that in favorable circumstances it is possible to use single point energies obtained from the most reliable electronic structure methods available, including methods for which the energy gradients and derivative couplings are not available, to improve the quality of a global representation of several coupled potential energy surfaces. Our data suggest an alternative interpretation of kinetic energy release measurements near λ{sub phot} ∼ 248 nm.« less

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

Brizard, Alain J.; Tronci, Cesare

The variational formulations of guiding-center Vlasov-Maxwell theory based on Lagrange, Euler, and Euler-Poincaré variational principles are presented. Each variational principle yields a different approach to deriving guiding-center polarization and magnetization effects into the guiding-center Maxwell equations. The conservation laws of energy, momentum, and angular momentum are also derived by Noether method, where the guiding-center stress tensor is now shown to be explicitly symmetric.

Zero-Point Energy Leakage in Quantum Thermal Bath Molecular Dynamics Simulations.

PubMed

Brieuc, Fabien; Bronstein, Yael; Dammak, Hichem; Depondt, Philippe; Finocchi, Fabio; Hayoun, Marc

2016-12-13

The quantum thermal bath (QTB) has been presented as an alternative to path-integral-based methods to introduce nuclear quantum effects in molecular dynamics simulations. The method has proved to be efficient, yielding accurate results for various systems. However, the QTB method is prone to zero-point energy leakage (ZPEL) in highly anharmonic systems. This is a well-known problem in methods based on classical trajectories where part of the energy of the high-frequency modes is transferred to the low-frequency modes leading to a wrong energy distribution. In some cases, the ZPEL can have dramatic consequences on the properties of the system. Thus, we investigate the ZPEL by testing the QTB method on selected systems with increasing complexity in order to study the conditions and the parameters that influence the leakage. We also analyze the consequences of the ZPEL on the structural and vibrational properties of the system. We find that the leakage is particularly dependent on the damping coefficient and that increasing its value can reduce and, in some cases, completely remove the ZPEL. When using sufficiently high values for the damping coefficient, the expected energy distribution among the vibrational modes is ensured. In this case, the QTB method gives very encouraging results. In particular, the structural properties are well-reproduced. The dynamical properties should be regarded with caution although valuable information can still be extracted from the vibrational spectrum, even for large values of the damping term.

Estimation of Qualitative and Quantitative Parameters of Air Cleaning by a Pulsed Corona Discharge Using Multicomponent Standard Mixtures

NASA Astrophysics Data System (ADS)

Filatov, I. E.; Uvarin, V. V.; Kuznetsov, D. L.

2018-05-01

The efficiency of removal of volatile organic impurities in air by a pulsed corona discharge is investigated using model mixtures. Based on the method of competing reactions, an approach to estimating the qualitative and quantitative parameters of the employed electrophysical technique is proposed. The concept of the "toluene coefficient" characterizing the relative reactivity of a component as compared to toluene is introduced. It is proposed that the energy efficiency of the electrophysical method be estimated using the concept of diversified yield of the removal process. Such an approach makes it possible to substantially intensify the determination of energy parameters of removal of impurities and can also serve as a criterion for estimating the effectiveness of various methods in which a nonequilibrium plasma is used for air cleaning from volatile impurities.

High-order Path Integral Monte Carlo methods for solving strongly correlated fermion problems

NASA Astrophysics Data System (ADS)

Chin, Siu A.

2015-03-01

In solving for the ground state of a strongly correlated many-fermion system, the conventional second-order Path Integral Monte Carlo method is plagued with the sign problem. This is due to the large number of anti-symmetric free fermion propagators that are needed to extract the square of the ground state wave function at large imaginary time. In this work, I show that optimized fourth-order Path Integral Monte Carlo methods, which uses no more than 5 free-fermion propagators, in conjunction with the use of the Hamiltonian energy estimator, can yield accurate ground state energies for quantum dots with up to 20 polarized electrons. The correlations are directly built-in and no explicit wave functions are needed. This work is supported by the Qatar National Research Fund NPRP GRANT #5-674-1-114.

Differential neutron energy spectra measured on spacecraft low Earth orbit

NASA Technical Reports Server (NTRS)

Benton, E. V.; Frank, A. L.; Dudkin, E. V.; Potapov, Yu. V.; Akopova, A. B.; Melkumyan, L. V.

1995-01-01

Two methods for measuring neutrons in the range from thermal energies to dozens of MeV were used. In the first method, alpha-particles emitted from the (sup 6) Li(n.x)T reaction are detected with the help of plastic nuclear track detectors, yielding results on thermal and resonance neutrons. Also, fission foils are used to detect fast neutrons. In the second method, fast neutrons are recorded by nuclear photographic emulsions (NPE). The results of measurements on board various satellites are presented. The neutron flux density does not appear to correlate clearly with orbital parameters. Up to 50% of neutrons are due to albedo neutrons from the atmosphere while the fluxes inside the satellites are 15-20% higher than those on the outside. Estimates show that the neutron contribution to the total equivalent radiation dose reaches 20-30%.

Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange.

PubMed

Heßelmann, Andreas

2015-04-14

Molecular excitation energies have been calculated with time-dependent density-functional theory (TDDFT) using random-phase approximation Hessians augmented with exact exchange contributions in various orders. It has been observed that this approach yields fairly accurate local valence excitations if combined with accurate asymptotically corrected exchange-correlation potentials used in the ground-state Kohn-Sham calculations. The inclusion of long-range particle-particle with hole-hole interactions in the kernel leads to errors of 0.14 eV only for the lowest excitations of a selection of three alkene, three carbonyl, and five azabenzene molecules, thus surpassing the accuracy of a number of common TDDFT and even some wave function correlation methods. In the case of long-range charge-transfer excitations, the method typically underestimates accurate reference excitation energies by 8% on average, which is better than with standard hybrid-GGA functionals but worse compared to range-separated functional approximations.

Design of control laws for flutter suppression based on the aerodynamic energy concept and comparisons with other design methods

NASA Technical Reports Server (NTRS)

Nissim, Eli

1990-01-01

The aerodynamic energy method is used to synthesize control laws for NASA's drone for aerodynamic and structural testing-aerodynamic research wing 1 (DAST-ARW1) mathematical model. The performance of these control laws in terms of closed-loop flutter dynamic pressure, control surface activity, and robustness is compared with other control laws that relate to the same model. A control law synthesis technique that makes use of the return difference singular values is developed. It is based on the aerodynamic energy approach and is shown to yield results that are superior to those results given in the literature and are based on optimal control theory. Nyquist plots are presented, together with a short discussion regarding the relative merits of the minimum singular value as a measure of robustness as compared with the more traditional measure involving phase and gain margins.

Design of control laws for flutter suppression based on the aerodynamic energy concept and comparisons with other design methods

NASA Technical Reports Server (NTRS)

Nissim, E.

1989-01-01

The aerodynamic energy method is used in this paper to synthesize control laws for NASA's Drone for Aerodynamic and Structural Testing-Aerodynamic Research Wing 1 (DAST-ARW1) mathematical model. The performance of these control laws in terms of closed-loop flutter dynamic pressure, control surface activity, and robustness is compared against other control laws that appear in the literature and relate to the same model. A control law synthesis technique that makes use of the return difference singular values is developed in this paper. it is based on the aerodynamic energy approach and is shown to yield results superior to those given in the literature and based on optimal control theory. Nyquist plots are presented together with a short discussion regarding the relative merits of the minimum singular value as a measure of robustness, compared with the more traditional measure of robustness involving phase and gain margins.

Magnetic quadrupoles lens for hot spot proton imaging in inertial confinement fusion

NASA Astrophysics Data System (ADS)

Teng, J.; Gu, Y. Q.; Chen, J.; Zhu, B.; Zhang, B.; Zhang, T. K.; Tan, F.; Hong, W.; Zhang, B. H.; Wang, X. Q.

2016-08-01

Imaging of DD-produced protons from an implosion hot spot region by miniature permanent magnetic quadrupole (PMQ) lens is proposed. Corresponding object-image relation is deduced and an adjust method for this imaging system is discussed. Ideal point-to-point imaging demands a monoenergetic proton source; nevertheless, we proved that the blur of image induced by proton energy spread is a second order effect therefore controllable. A proton imaging system based on miniature PMQ lens is designed for 2.8 MeV DD-protons and the adjust method in case of proton energy shift is proposed. The spatial resolution of this system is better than 10 μm when proton yield is above 109 and the spectra width is within 10%.

Renormalized Stress-Energy Tensor of an Evaporating Spinning Black Hole.

PubMed

Levi, Adam; Eilon, Ehud; Ori, Amos; van de Meent, Maarten

2017-04-07

We provide the first calculation of the renormalized stress-energy tensor (RSET) of a quantum field in Kerr spacetime (describing a stationary spinning black hole). More specifically, we employ a recently developed mode-sum regularization method to compute the RSET of a minimally coupled massless scalar field in the Unruh vacuum state, the quantum state corresponding to an evaporating black hole. The computation is done here for the case a=0.7M, using two different variants of the method: t splitting and φ splitting, yielding good agreement between the two (in the domain where both are applicable). We briefly discuss possible implications of the results for computing semiclassical corrections to certain quantities, and also for simulating dynamical evaporation of a spinning black hole.

Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory.

PubMed

Isegawa, Miho; Gao, Jiali; Truhlar, Donald G

2011-08-28

Molecular fragmentation algorithms provide a powerful approach to extending electronic structure methods to very large systems. Here we present a method for including charge transfer between molecular fragments in the explicit polarization (X-Pol) fragment method for calculating potential energy surfaces. In the conventional X-Pol method, the total charge of each fragment is preserved, and charge transfer between fragments is not allowed. The description of charge transfer is made possible by treating each fragment as an open system with respect to the number of electrons. To achieve this, we applied Mermin's finite temperature method to the X-Pol wave function. In the application of this method to X-Pol, the fragments are open systems that partially equilibrate their number of electrons through a quasithermodynamics electron reservoir. The number of electrons in a given fragment can take a fractional value, and the electrons of each fragment obey the Fermi-Dirac distribution. The equilibrium state for the electrons is determined by electronegativity equalization with conservation of the total number of electrons. The amount of charge transfer is controlled by re-interpreting the temperature parameter in the Fermi-Dirac distribution function as a coupling strength parameter. We determined this coupling parameter so as to reproduce the charge transfer energy obtained by block localized energy decomposition analysis. We apply the new method to ten systems, and we show that it can yield reasonable approximations to potential energy profiles, to charge transfer stabilization energies, and to the direction and amount of charge transferred. © 2011 American Institute of Physics

Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory

PubMed Central

Isegawa, Miho; Gao, Jiali; Truhlar, Donald G.

2011-01-01

Molecular fragmentation algorithms provide a powerful approach to extending electronic structure methods to very large systems. Here we present a method for including charge transfer between molecular fragments in the explicit polarization (X-Pol) fragment method for calculating potential energy surfaces. In the conventional X-Pol method, the total charge of each fragment is preserved, and charge transfer between fragments is not allowed. The description of charge transfer is made possible by treating each fragment as an open system with respect to the number of electrons. To achieve this, we applied Mermin's finite temperature method to the X-Pol wave function. In the application of this method to X-Pol, the fragments are open systems that partially equilibrate their number of electrons through a quasithermodynamics electron reservoir. The number of electrons in a given fragment can take a fractional value, and the electrons of each fragment obey the Fermi–Dirac distribution. The equilibrium state for the electrons is determined by electronegativity equalization with conservation of the total number of electrons. The amount of charge transfer is controlled by re-interpreting the temperature parameter in the Fermi–Dirac distribution function as a coupling strength parameter. We determined this coupling parameter so as to reproduce the charge transfer energy obtained by block localized energy decomposition analysis. We apply the new method to ten systems, and we show that it can yield reasonable approximations to potential energy profiles, to charge transfer stabilization energies, and to the direction and amount of charge transferred. PMID:21895159

Effects of Different Cutting Patterns and Experimental Conditions on the Performance of a Conical Drag Tool

NASA Astrophysics Data System (ADS)

Copur, Hanifi; Bilgin, Nuh; Balci, Cemal; Tumac, Deniz; Avunduk, Emre

2017-06-01

This study aims at determining the effects of single-, double-, and triple-spiral cutting patterns; the effects of tool cutting speeds on the experimental scale; and the effects of the method of yield estimation on cutting performance by performing a set of full-scale linear cutting tests with a conical cutting tool. The average and maximum normal, cutting and side forces; specific energy; yield; and coarseness index are measured and compared in each cutting pattern at a 25-mm line spacing, at varying depths of cut per revolution, and using two cutting speeds on five different rock samples. The results indicate that the optimum specific energy decreases by approximately 25% with an increasing number of spirals from the single- to the double-spiral cutting pattern for the hard rocks, whereas generally little effect was observed for the soft- and medium-strength rocks. The double-spiral cutting pattern appeared to be more effective than the single- or triple-spiral cutting pattern and had an advantage of lower side forces. The tool cutting speed had no apparent effect on the cutting performance. The estimation of the specific energy by the yield based on the theoretical swept area was not significantly different from that estimated by the yield based on the muck weighing, especially for the double- and triple-spiral cutting patterns and with the optimum ratio of line spacing to depth of cut per revolution. This study also demonstrated that the cutterhead and mechanical miner designs, semi-theoretical deterministic computer simulations and empirical performance predictions and optimization models should be based on realistic experimental simulations. Studies should be continued to obtain more reliable results by creating a larger database of laboratory tests and field performance records for mechanical miners using drag tools.

Temporal changes in fluid chemistry and energy profiles in the vulcano island hydrothermal system.

PubMed

Rogers, Karyn L; Amend, Jan P; Gurrieri, Sergio

2007-12-01

In June 2003, the geochemical composition of geothermal fluids was determined at 9 sites in the Vulcano hydrothermal system, including sediment seeps, geothermal wells, and submarine vents. Compositional data were combined with standard state reaction properties to determine the overall Gibbs free energy (DeltaG(r) ) for 120 potential lithotrophic and heterotrophic reactions. Lithotrophic reactions in the H-O-N-S-C-Fe system were considered, and exergonic reactions yielded up to 120 kJ per mole of electrons transferred. The potential for heterotrophy was characterized by energy yields from the complete oxidation of 6 carboxylic acids- formic, acetic, propanoic, lactic, pyruvic, and succinic-with the following redox pairs: O(2)/H(2)O, SO(4) (2)/H(2)S, NO(3) ()/NH(4) (+), S(0)/H(2)S, and Fe(3)O(4)/Fe(2+). Heterotrophic reactions yielded 6-111 kJ/mol e(). Energy yields from both lithotrophic and heterotrophic reactions were highly dependent on the terminal electron acceptor (TEA); reactions with O(2) yielded the most energy, followed by those with NO(3) (), Fe(III), SO(4) (2), and S(0). When only reactions with complete TEA reduction were included, the exergonic lithotrophic reactions followed a similar electron tower. Spatial variability in DeltaG(r) was significant for iron redox reactions, owing largely to the wide range in Fe(2+) and H(+) concentrations. Energy yields were compared to those obtained for samples collected in June 2001. The temporal variations in geochemical composition and energy yields observed in the Vulcano hydrothermal system between 2001 and 2003 were moderate. The largest differences in DeltaG(r) over the 2 years were from iron redox reactions, due to temporal changes in the Fe(2+) and H(+) concentrations. The observed variations in fluid composition across the Vulcano hydrothermal system have the potential to influence not only microbial diversity but also the metabolic strategies of the resident microbial communities.

Green ultrasound-assisted extraction of anthocyanin and phenolic compounds from purple sweet potato using response surface methodology

NASA Astrophysics Data System (ADS)

Zhu, Zhenzhou; Guan, Qingyan; Guo, Ying; He, Jingren; Liu, Gang; Li, Shuyi; Barba, Francisco J.; Jaffrin, Michel Y.

2016-01-01

Response surface methodology was used to optimize experimental conditions for ultrasound-assisted extraction of valuable components (anthocyanins and phenolics) from purple sweet potatoes using water as a solvent. The Box-Behnken design was used for optimizing extraction responses of anthocyanin extraction yield, phenolic extraction yield, and specific energy consumption. Conditions to obtain maximal anthocyanin extraction yield, maximal phenolic extraction yield, and minimal specific energy consumption were different; an overall desirability function was used to search for overall optimal conditions: extraction temperature of 68ºC, ultrasonic treatment time of 52 min, and a liquid/solid ratio of 20. The optimized anthocyanin extraction yield, phenolic extraction yield, and specific energy consumption were 4.91 mg 100 g-1 fresh weight, 3.24 mg g-1 fresh weight, and 2.07 kWh g-1, respectively, with a desirability of 0.99. This study indicates that ultrasound-assisted extraction should contribute to a green process for valorization of purple sweet potatoes.

High-yield maize with large net energy yield and small global warming intensity

PubMed Central

Grassini, Patricio; Cassman, Kenneth G.

2012-01-01

Addressing concerns about future food supply and climate change requires management practices that maximize productivity per unit of arable land while reducing negative environmental impact. On-farm data were evaluated to assess energy balance and greenhouse gas (GHG) emissions of irrigated maize in Nebraska that received large nitrogen (N) fertilizer (183 kg of N⋅ha−1) and irrigation water inputs (272 mm or 2,720 m3 ha−1). Although energy inputs (30 GJ⋅ha−1) were larger than those reported for US maize systems in previous studies, irrigated maize in central Nebraska achieved higher grain and net energy yields (13.2 Mg⋅ha−1 and 159 GJ⋅ha−1, respectively) and lower GHG-emission intensity (231 kg of CO2e⋅Mg−1 of grain). Greater input-use efficiencies, especially for N fertilizer, were responsible for better performance of these irrigated systems, compared with much lower-yielding, mostly rainfed maize systems in previous studies. Large variation in energy inputs and GHG emissions across irrigated fields in the present study resulted from differences in applied irrigation water amount and imbalances between applied N inputs and crop N demand, indicating potential to further improve environmental performance through better management of these inputs. Observed variation in N-use efficiency, at any level of applied N inputs, suggests that an N-balance approach may be more appropriate for estimating soil N2O emissions than the Intergovernmental Panel on Climate Change approach based on a fixed proportion of applied N. Negative correlation between GHG-emission intensity and net energy yield supports the proposition that achieving high yields, large positive energy balance, and low GHG emissions in intensive cropping systems are not conflicting goals. PMID:22232684

Optimal Energy Management for a Smart Grid using Resource-Aware Utility Maximization

NASA Astrophysics Data System (ADS)

Abegaz, Brook W.; Mahajan, Satish M.; Negeri, Ebisa O.

2016-06-01

Heterogeneous energy prosumers are aggregated to form a smart grid based energy community managed by a central controller which could maximize their collective energy resource utilization. Using the central controller and distributed energy management systems, various mechanisms that harness the power profile of the energy community are developed for optimal, multi-objective energy management. The proposed mechanisms include resource-aware, multi-variable energy utility maximization objectives, namely: (1) maximizing the net green energy utilization, (2) maximizing the prosumers' level of comfortable, high quality power usage, and (3) maximizing the economic dispatch of energy storage units that minimize the net energy cost of the energy community. Moreover, an optimal energy management solution that combines the three objectives has been implemented by developing novel techniques of optimally flexible (un)certainty projection and appliance based pricing decomposition in an IBM ILOG CPLEX studio. A real-world, per-minute data from an energy community consisting of forty prosumers in Amsterdam, Netherlands is used. Results show that each of the proposed mechanisms yields significant increases in the aggregate energy resource utilization and welfare of prosumers as compared to traditional peak-power reduction methods. Furthermore, the multi-objective, resource-aware utility maximization approach leads to an optimal energy equilibrium and provides a sustainable energy management solution as verified by the Lagrangian method. The proposed resource-aware mechanisms could directly benefit emerging energy communities in the world to attain their energy resource utilization targets.

Direct and regression methods do not give different estimates of digestible and metabolizable energy of wheat for pigs.

PubMed

Bolarinwa, O A; Adeola, O

2012-12-01

Digestible and metabolizable energy contents of feed ingredients for pigs can be determined by direct or indirect methods. There are situations when only the indirect approach is suitable and the regression method is a robust indirect approach. This study was conducted to compare the direct and regression methods for determining the energy value of wheat for pigs. Twenty-four barrows with an average initial BW of 31 kg were assigned to 4 diets in a randomized complete block design. The 4 diets consisted of 969 g wheat/kg plus minerals and vitamins (sole wheat) for the direct method, corn (Zea mays)-soybean (Glycine max) meal reference diet (RD), RD + 300 g wheat/kg, and RD + 600 g wheat/kg. The 3 corn-soybean meal diets were used for the regression method and wheat replaced the energy-yielding ingredients, corn and soybean meal, so that the same ratio of corn and soybean meal across the experimental diets was maintained. The wheat used was analyzed to contain 883 g DM, 15.2 g N, and 3.94 Mcal GE/kg. Each diet was fed to 6 barrows in individual metabolism crates for a 5-d acclimation followed by a 5-d total but separate collection of feces and urine. The DE and ME for the sole wheat diet were 3.83 and 3.77 Mcal/kg DM, respectively. Because the sole wheat diet contained 969 g wheat/kg, these translate to 3.95 Mcal DE/kg DM and 3.89 Mcal ME/kg DM. The RD used for the regression approach yielded 4.00 Mcal DE and 3.91 Mcal ME/kg DM diet. Increasing levels of wheat in the RD linearly reduced (P < 0.05) DE and ME to 3.88 and 3.79 Mcal/kg DM diet, respectively. The regressions of wheat contribution to DE and ME in megacalories against the quantity of wheat DM intake in kilograms generated 3.96 Mcal DE and 3.88 Mcal ME/kg DM. In conclusion, values obtained for the DE and ME of wheat using the direct method (3.95 and 3.89 Mcal/kg DM) did not differ (0.78 < P < 0.89) from those obtained using the regression method (3.96 and 3.88 Mcal/kg DM).

New procedure for extraction of algal lipids from wet biomass: a green clean and scalable process.

PubMed

Dejoye Tanzi, Celine; Abert Vian, Maryline; Chemat, Farid

2013-04-01

A new procedure, called Simultaneous Distillation and Extraction Process (SDEP), for lipid extraction from wet microalgae (Nannochloropsis oculata and Dunaliella salina) was reported. This method does not require a pre-drying of the biomass and employs alternative solvents such as d-limonene, α-pinene and p-cymene. This procedure has been compared with Soxhlet extraction (Sox) and Bligh & Dyer method (B&D). For N. oculata, results showed that SDEP-cymene provided similar lipid yields to B&D (21.45% and 23.78%), while SDEP-limonene and pinene provided lower yields (18.73% and 18.75% respectively). For D. salina, SDEP-pinene provided the maximum lipid yield (3.29%) compared to the other solvents, which is quite close to B&D result (4.03%). No significant differences in terms of distribution of lipid classes and fatty acid composition have been obtained for different techniques. Evaluation of energy consumption indicates a substantial saving in the extraction cost by SDEP compared to the conventional extraction technique, Soxhlet. Copyright © 2013 Elsevier Ltd. All rights reserved.

Ultrasound-assisted extraction and quantitation of oils from Syzygium aromaticum flower bud (clove) with supercritical carbon dioxide.

PubMed

Yang, Yu-Chiao; Wei, Ming-Chi; Hong, Show-Jen

2014-01-03

This study evaluated ultrasound-assisted supercritical carbon dioxide (USC-CO2) extraction for determining the extraction yields of oils and the contents of eugenol, β-caryophyllene, eugenyl acetate and α-humulene from clove buds. Compared to traditional SC-CO2 extraction, USC-CO2 extraction might provide a 13.5% increase in the extraction yield for the oil while utilizing less severe operating parameters, such as temperature, pressure, CO2 flow rate and the time consumed by the process. Our results were comparable to those obtained using the heat reflux extraction method, though the yield was improved by 20.8% using USC-CO2. In kinetic studies, the USC-CO2 extraction of clove oil followed second-order kinetics. The activation energy for the oil extraction was 76.56kJ/mol. The USC-CO2 procedure facilitated the use of mild extraction conditions, improved extraction efficiency and the quality of products and is a potential method for industry. Copyright © 2013 Elsevier B.V. All rights reserved.

An investigation of enhanced secondary ion emission under Au(n)+ (n = 1-7) bombardment.

PubMed

Nagy, G; Gelb, L D; Walker, A V

2005-05-01

We investigate the mechanism of the nonlinear secondary ion yield enhancement using Au(n)+ (n = 1, 2, 3, 5, 7) primary ions bombarding thin films of Irganox 1010, DL-phenylalanine and polystyrene on Si, Al, and Ag substrates. The largest differences in secondary ion yields are found using Au+, Au2+, and Au3+ primary ion beams. A smaller increase in secondary ion yield is observed using Au5+ and Au7+ primary ions. The yield enhancement is found to be larger on Si than on Al, while the ion yield is smaller using an Au+ beam on Si than on Al. Using Au(n)+ ion structures obtained from Density Functional Theory, we demonstrate that the secondary yield enhancement is not simply due to an increase in energy per area deposited into the surface (energy deposition density). Instead, based on simple mechanical arguments and molecular dynamics results from Medvedeva et al, we suggest a mechanism for nonlinear secondary ion yield enhancement wherein the action of multiple concerted Au impacts leads to efficient energy transfer to substrate atoms in the near surface region and an increase in the number of secondary ions ejected from the surface. Such concerted impacts involve one, two, or three Au atoms, which explains well the large nonlinear yield enhancements observed going from Au+ to Au2+ to Au3+ primary ions. This model is also able to explain the observed substrate effect. For an Au+ ion passing through the more open Si surface, it contacts fewer substrate atoms than in the more dense Al surface. Less energy is deposited in the Si surface region by the Au+ primary ion and the secondary ion yield will be lower for adsorbates on Si than on Al. In the case of Au(n)+ the greater density of Al leads to earlier break-up of the primary ion and a consequent reduction in energy transfer to the near-surface region when compared with Si. This results in higher secondary ion yields and yield enhancements on silicon than aluminum substrates.

Domain wall suppression in trapped mixtures of Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Pepe, Francesco V.; Facchi, Paolo; Florio, Giuseppe; Pascazio, Saverio

2012-08-01

The ground-state energy of a binary mixture of Bose-Einstein condensates can be estimated for large atomic samples by making use of suitably regularized Thomas-Fermi density profiles. By exploiting a variational method on the trial densities the energy can be computed by explicitly taking into account the normalization condition. This yields analytical results and provides the basis for further improvement of the approximation. As a case study, we consider a binary mixture of 87Rb atoms in two different hyperfine states in a double-well potential and discuss the energy crossing between density profiles with different numbers of domain walls, as the number of particles and the interspecies interaction vary.

Integrated bioethanol production to boost low-concentrated cellulosic ethanol without sacrificing ethanol yield.

PubMed

Xu, Youjie; Zhang, Meng; Roozeboom, Kraig; Wang, Donghai

2018-02-01

Four integrated designs were proposed to boost cellulosic ethanol titer and yield. Results indicated co-fermentation of corn flour with hydrolysate liquor from saccharified corn stover was the best integration scheme and able to boost ethanol titers from 19.9 to 123.2 g/L with biomass loading of 8% and from 36.8 to 130.2 g/L with biomass loadings of 16%, respectively, while meeting the minimal ethanol distillation requirement of 40 g/L and achieving high ethanol yields of above 90%. These results indicated integration of first and second generation ethanol production could significantly accelerate the commercialization of cellulosic biofuel production. Co-fermentation of starchy substrate with hydrolysate liquor from saccharified biomass is able to significantly enhance ethanol concentration to reduce energy cost for distillation without sacrificing ethanol yields. This novel method could be extended to any pretreatment of biomass from low to high pH pretreatment as demonstrated in this study. Copyright © 2017 Elsevier Ltd. All rights reserved.

Angular distribution measurements of photo-neutron yields produced by 2.0 GeV electrons incident on thick targets.

PubMed

Lee, Hee-Seock; Ban, Syuichi; Sanami, Toshiya; Takahashi, Kazutoshi; Sato, Tatsuhiko; Shin, Kazuo; Chung, Chinwha

2005-01-01

A study of differential photo-neutron yields by irradiation with 2 GeV electrons has been carried out. In this extension of a previous study in which measurements were made at an angle of 90 degrees relative to incident electrons, the differential photo-neutron yield was obtained at two other angles, 48 degrees and 140 degrees, to study its angular characteristics. Photo-neutron spectra were measured using a pulsed beam time-of-flight method and a BC418 plastic scintillator. The reliable range of neutron energy measurement was 8-250 MeV. The neutron spectra were measured for 10 Xo-thick Cu, Sn, W and Pb targets. The angular distribution characteristics, together with the previous results for 90 degrees, are presented in the study. The experimental results are compared with Monte Carlo calculation results. The yields predicted by MCNPX 2.5 tend to underestimate the measured ones. The same trend holds for the comparison results using the EGS4 and PICA3 codes.

Infrared chemiluminescence study of the reaction Cl + HI yielding HCl + I at enhanced collision energies.

NASA Technical Reports Server (NTRS)

Cowley, L. T.; Horne, D. S.; Polanyi, J. C.

1971-01-01

Performed chemiluminescence and beam experiments show a markedly increased efficiency of conversion of the reaction energy into vibration and a markedly enhanced tendency for forward scattering in the reaction Cl + HI yields HCl + I as compared with H + Cl2 yields HCl + Cl. These differences appear to be due predominantly to the difference in the masses involved.

Hauser-Feshbach fission fragment de-excitation with calculated macroscopic-microscopic mass yields

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

Jaffke, Patrick John; Talou, Patrick; Sierk, Arnold John

The Hauser-Feshbach statistical model is applied to the de-excitation of primary fission fragments using input mass yields calculated with macroscopic-microscopic models of the potential energy surface. We test the sensitivity of the prompt fission observables to the input mass yields for two important reactions, 235U (n th, f) and 239Pu (n th, f) , for which good experimental data exist. General traits of the mass yields, such as the location of the peaks and their widths, can impact both the prompt neutron and γ-ray multiplicities, as well as their spectra. Specifically, we use several mass yields to determine a linear correlation between the calculated prompt neutron multiplicitymore » $$\\bar{v}$$ and the average heavy-fragment mass $$\\langle$$A h$$\\rangle$$ of the input mass yields ∂$$\\bar{v}$$/∂ $$\\langle$$A h$$\\rangle$$ = ± 0.1 (n / f )/u . The mass peak width influences the correlation between the total kinetic energy of the fission fragments and the total number of prompt neutrons emitted, $$\\bar{v}_T$$ ( TKE ) . Finally, typical biases on prompt particle observables from using calculated mass yields instead of experimental ones are δ$$\\bar{v}$$ = 4 % for the average prompt neutron multiplicity, δ$$\\overline{M}_γ$$ = 1% for the average prompt γ-ray multiplicity, δ$$\\bar{ε}$$ $$LAB\\atop{n}$$ = 1 % for the average outgoing neutron energy, δ$$\\bar{ε}_γ$$ = 1 % for the average γ-ray energy, and δ $$\\langle$$TKE$$\\rangle$$ = 0.4 % for the average total kinetic energy of the fission fragments.« less

Hauser-Feshbach fission fragment de-excitation with calculated macroscopic-microscopic mass yields

DOE PAGES

Jaffke, Patrick John; Talou, Patrick; Sierk, Arnold John; ...

2018-03-15

The Hauser-Feshbach statistical model is applied to the de-excitation of primary fission fragments using input mass yields calculated with macroscopic-microscopic models of the potential energy surface. We test the sensitivity of the prompt fission observables to the input mass yields for two important reactions, 235U (n th, f) and 239Pu (n th, f) , for which good experimental data exist. General traits of the mass yields, such as the location of the peaks and their widths, can impact both the prompt neutron and γ-ray multiplicities, as well as their spectra. Specifically, we use several mass yields to determine a linear correlation between the calculated prompt neutron multiplicitymore » $$\\bar{v}$$ and the average heavy-fragment mass $$\\langle$$A h$$\\rangle$$ of the input mass yields ∂$$\\bar{v}$$/∂ $$\\langle$$A h$$\\rangle$$ = ± 0.1 (n / f )/u . The mass peak width influences the correlation between the total kinetic energy of the fission fragments and the total number of prompt neutrons emitted, $$\\bar{v}_T$$ ( TKE ) . Finally, typical biases on prompt particle observables from using calculated mass yields instead of experimental ones are δ$$\\bar{v}$$ = 4 % for the average prompt neutron multiplicity, δ$$\\overline{M}_γ$$ = 1% for the average prompt γ-ray multiplicity, δ$$\\bar{ε}$$ $$LAB\\atop{n}$$ = 1 % for the average outgoing neutron energy, δ$$\\bar{ε}_γ$$ = 1 % for the average γ-ray energy, and δ $$\\langle$$TKE$$\\rangle$$ = 0.4 % for the average total kinetic energy of the fission fragments.« less

A potential energy surface for the process H2 + H2O yielding H + H + H2O - Ab initio calculations and analytical representation

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Walch, Stephen P.; Taylor, Peter R.

1991-01-01

Extensive ab initio calculations on the ground state potential energy surface of H2 + H2O were performed using a large contracted Gaussian basis set and a high level of correlation treatment. An analytical representation of the potential energy surface was then obtained which reproduces the calculated energies with an overall root-mean-square error of only 0.64 mEh. The analytic representation explicitly includes all nine internal degrees of freedom and is also well behaved as the H2 dissociates; it thus can be used to study collision-induced dissociation or recombination of H2. The strategy used to minimize the number of energy calculations is discussed, as well as other advantages of the present method for determining the analytical representation.

Cosmic-Ray Nucleosynthesis of p-nuclei: Yields and Routes

NASA Astrophysics Data System (ADS)

Kusakabe, Motohiko; Mathews, Grant J.

2018-02-01

We investigate the cosmic-ray nucleosynthesis (CRN) of proton-rich stable nuclides (p-nuclides). We calculate the cosmic-ray (CR) energy spectra of heavy nuclides with mass number A=[74,209], taking into account the detailed nuclear spallation, decay, energy loss, and escape from the Galaxy during the CR propagation. We adopt the latest semiempirical formula SPACS for the spallation cross sections and the latest data on nuclear decay. Effective electron-capture decay rates are calculated using the proper cross sections for recombination and ionization in the whole CR energy region. Calculated CR spectral shapes vary for different nuclides. Abundances of proton-rich unstable nuclides increase in CRs with increasing energy relative to those of other nuclides. Yields of the primary and secondary spallation processes and differential yields from respective seed nuclides are calculated. We find that the CR energy region of ≤slant { \\mathcal O }(100) MeV/nucleon predominantly contributes to the total yields. The atomic cross sections in the low-energy range adopted in this study are then necessary. Effects of CRN on the Galactic chemical evolution of p-nuclides are calculated. Important seed nuclides are identified for respective p-nuclides. The contribution of CRN is significant for 180m Ta, accounting for about 20% of the solar abundance. About 87% of the 180m Ta CRN yield can be attributed to the primary process. The most important production routes are reactions of 181Ta, 180Hf, and 182W. CRN yields of other p-nuclides are typically about { \\mathcal O }(10‑4–10‑2) of solar abundances.

Flying at no mechanical energy cost: disclosing the secret of wandering albatrosses.

PubMed

Sachs, Gottfried; Traugott, Johannes; Nesterova, Anna P; Dell'Omo, Giacomo; Kümmeth, Franz; Heidrich, Wolfgang; Vyssotski, Alexei L; Bonadonna, Francesco

2012-01-01

Albatrosses do something that no other birds are able to do: fly thousands of kilometres at no mechanical cost. This is possible because they use dynamic soaring, a flight mode that enables them to gain the energy required for flying from wind. Until now, the physical mechanisms of the energy gain in terms of the energy transfer from the wind to the bird were mostly unknown. Here we show that the energy gain is achieved by a dynamic flight manoeuvre consisting of a continually repeated up-down curve with optimal adjustment to the wind. We determined the energy obtained from the wind by analysing the measured trajectories of free flying birds using a new GPS-signal tracking method yielding a high precision. Our results reveal an evolutionary adaptation to an extreme environment, and may support recent biologically inspired research on robotic aircraft that might utilize albatrosses' flight technique for engineless propulsion.

Development of a new method for measurement of neutron detector efficiency up to 20 MeV

DOE PAGES

Kornilov, N. V.; Grimes, S. M.; Massey, T. N.; ...

2014-09-03

A new approach to neutron detector efficiency has been taken. A neutron detector has been calibrated with a 252Cf source at low energy. The calibration can be extended to energies above 8 MeV based on the 252Cf results. The techniques uses the fact that the cross section for a symmetric reaction with nucleus of atomic number A yielding a final nucleus with atomic number (2A-1) and a neutron A + A → (2A – 1) + n. This reaction must be symmetric about 90° in the center-of-mass system. Furthermore, the laboratory energies for the neutrons at the paired energies differmore » substantially. Thus, an efficiency known at one of the two angles can be used to determine the efficiency to higher energies or, for a negative Q, to lower neutron energies.« less

Flying at No Mechanical Energy Cost: Disclosing the Secret of Wandering Albatrosses

PubMed Central

Sachs, Gottfried; Traugott, Johannes; Nesterova, Anna P.; Dell'Omo, Giacomo; Kümmeth, Franz; Heidrich, Wolfgang

2012-01-01

Albatrosses do something that no other birds are able to do: fly thousands of kilometres at no mechanical cost. This is possible because they use dynamic soaring, a flight mode that enables them to gain the energy required for flying from wind. Until now, the physical mechanisms of the energy gain in terms of the energy transfer from the wind to the bird were mostly unknown. Here we show that the energy gain is achieved by a dynamic flight manoeuvre consisting of a continually repeated up-down curve with optimal adjustment to the wind. We determined the energy obtained from the wind by analysing the measured trajectories of free flying birds using a new GPS-signal tracking method yielding a high precision. Our results reveal an evolutionary adaptation to an extreme environment, and may support recent biologically inspired research on robotic aircraft that might utilize albatrosses' flight technique for engineless propulsion. PMID:22957014

Analysis and evaluation in the production process and equipment area of the low-cost solar array project

NASA Technical Reports Server (NTRS)

Goldman, H.; Wolf, M.

1979-01-01

Analyses of slicing processes and junction formation processes are presented. A simple method for evaluation of the relative economic merits of competing process options with respect to the cost of energy produced by the system is described. An energy consumption analysis was developed and applied to determine the energy consumption in the solar module fabrication process sequence, from the mining of the SiO2 to shipping. The analysis shows that, in current technology practice, inordinate energy use in the purification step, and large wastage of the invested energy through losses, particularly poor conversion in slicing, as well as inadequate yields throughout. The cell process energy expenditures already show a downward trend based on increased throughput rates. The large improvement, however, depends on the introduction of a more efficient purification process and of acceptable ribbon growing techniques.

Global Energetics in Solar Flares and Coronal Mass Ejections

NASA Astrophysics Data System (ADS)

Aschwanden, Markus J.

2017-08-01

We present a statistical study of the energetics of coronal mass ejections (CME) and compare it with the magnetic, thermal, and nonthermal energy dissipated in flares. The physical parameters of CME speeds, mass, and kinetic energies are determined with two different independent methods, i.e., the traditional white-light scattering method using LASCO/SOHO data, and the EUV dimming method using AIA/SDO data. We analyze all 860 GOES M- and X-class flare events observed during the first 7 years (2010-2016) of the SDO mission. The new ingredients of our CME modeling includes: (1) CME geometry in terms of a self-similar adiabatic expansion, (2) DEM analysis of CME mass over entire coronal temperature range, (3) deceleration of CME due to gravity force which controls the kinetic and potentail CME energy as a function of time, (4) the critical speed that controls eruptive and confined CMEs, (5) the relationship between the center-of-mass motion during EUV dimming and the leading edge motion observed in white-light coronagraphs. Novel results are: (1) Physical parameters obtained from both the EUV dimming and white-light method can be reconciled; (2) the equi-partition of CME kinetic and thermal flare energy; (3) the Rosner-Tucker-Vaiana scaling law. We find that the two methods in EUV and white-light wavelengths are highly complementary and yield more complete models than each method alone.

Efficient whole cell biocatalyst for formate-based hydrogen production.

PubMed

Kottenhahn, Patrick; Schuchmann, Kai; Müller, Volker

2018-01-01

Molecular hydrogen (H 2 ) is an attractive future energy carrier to replace fossil fuels. Biologically and sustainably produced H 2 could contribute significantly to the future energy mix. However, biological H 2 production methods are faced with multiple barriers including substrate cost, low production rates, and low yields. The C1 compound formate is a promising substrate for biological H 2 production, as it can be produced itself from various sources including electrochemical reduction of CO 2 or from synthesis gas. Many microbes that can produce H 2 from formate have been isolated; however, in most cases H 2 production rates cannot compete with other H 2 production methods. We established a formate-based H 2 production method utilizing the acetogenic bacterium Acetobacterium woodii . This organism can use formate as sole energy and carbon source and possesses a novel enzyme complex, the hydrogen-dependent CO 2 reductase that catalyzes oxidation of formate to H 2 and CO 2 . Cell suspensions reached specific formate-dependent H 2 production rates of 71 mmol g protein -1 h -1 (30.5 mmol g CDW -1 h -1 ) and maximum volumetric H 2 evolution rates of 79 mmol L -1 h -1 . Using growing cells in a two-step closed batch fermentation, specific H 2 production rates reached 66 mmol g CDW -1 h -1 with a volumetric H 2 evolution rate of 7.9 mmol L -1  h -1 . Acetate was the major side product that decreased the H 2 yield. We demonstrate that inhibition of the energy metabolism by addition of a sodium ionophore is suitable to completely abolish acetate formation. Under these conditions, yields up to 1 mol H 2 per mol formate were achieved. The same ionophore can be used in cultures utilizing formate as specific switch from a growing phase to a H 2 production phase. Acetobacterium woodii reached one of the highest formate-dependent specific H 2 productivity rates at ambient temperatures reported so far for an organism without genetic modification and converted the substrate exclusively to H 2 . This makes this organism a very promising candidate for sustainable H 2 production and, because of the reversibility of the A. woodii enzyme, also a candidate for reversible H 2 storage.

A search for anisotropy in the arrival directions of ultra high energy cosmic rays recorded at the Pierre Auger Observatory

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

Abreu, P.

2012-01-01

Observations of cosmic ray arrival directions made with the Pierre Auger Observatory have previously provided evidence of anisotropy at the 99% CL using the correlation of ultra high energy cosmic rays (UHECRs) with objects drawn from the Veron-Cetty Veron catalog. In this paper we report on the use of three catalog independent methods to search for anisotropy. The 2pt-L, 2pt+ and 3pt methods, each giving a different measure of self-clustering in arrival directions, were tested on mock cosmic ray data sets to study the impacts of sample size and magnetic smearing on their results, accounting for both angular and energymore » resolutions. If the sources of UHECRs follow the same large scale structure as ordinary galaxies in the local Universe and if UHECRs are deflected no more than a few degrees, a study of mock maps suggests that these three methods can efficiently respond to the resulting anisotropy with a P-value = 1.0% or smaller with data sets as few as 100 events. Using data taken from January 1, 2004 to July 31, 2010 we examined the 20, 30, ..., 110 highest energy events with a corresponding minimum energy threshold of about 51 EeV. The minimum P-values found were 13.5% using the 2pt-L method, 1.0% using the 2pt+ method and 1.1% using the 3pt method for the highest 100 energy events. In view of the multiple (correlated) scans performed on the data set, these catalog-independent methods do not yield strong evidence of anisotropy in the highest energy cosmic rays.« less

Communication: X-ray excited optical luminescence from TbCl3 at the giant resonance of terbium

NASA Astrophysics Data System (ADS)

Heigl, F.; Jürgensen, A.; Zhou, X.-T.; Hu, Y.-F.; Zuin, L.; Sham, T. K.

2013-02-01

We have studied the optical recombination channels of TbCl3 using x-ray excited optical luminescence at the N4,5 absorption edge of Tb (giant resonance) in both the energy and time domain. The luminescence exhibits a relatively fast 5D3, and a slow 5D4 decay channel in the blue and green, respectively. The rather short lifetime of the 5D3 state indicates that the decay is mainly driven by Tb-Tb ion interaction via non-radiative energy transfer (cross-relaxation). At the giant resonance the X-ray Absorption Near Edge Structure (XANES) recorded using partial photoluminescence yield is inverted. In the pre-edge region the contrast of the spectral feature is significantly better in optical XANES than in total electron yield. Changes in the intensity of 5D3-7F5 (544 nm) and 5D4-7F6 (382 nm) optical transitions as the excitation energy is tuned across the giant resonance are also noted. The results provide detailed insight into the dynamics of the optical recombination channels and an alternative method to obtain high sensitivity, high energy resolution XANES at the giant resonance of light emitting rare-earth materials.

Efficient solar-to-fuels production from a hybrid microbial–water-splitting catalyst system

PubMed Central

Torella, Joseph P.; Gagliardi, Christopher J.; Chen, Janice S.; Bediako, D. Kwabena; Colón, Brendan; Way, Jeffery C.; Silver, Pamela A.; Nocera, Daniel G.

2015-01-01

Photovoltaic cells have considerable potential to satisfy future renewable-energy needs, but efficient and scalable methods of storing the intermittent electricity they produce are required for the large-scale implementation of solar energy. Current solar-to-fuels storage cycles based on water splitting produce hydrogen and oxygen, which are attractive fuels in principle but confront practical limitations from the current energy infrastructure that is based on liquid fuels. In this work, we report the development of a scalable, integrated bioelectrochemical system in which the bacterium Ralstonia eutropha is used to efficiently convert CO2, along with H2 and O2 produced from water splitting, into biomass and fusel alcohols. Water-splitting catalysis was performed using catalysts that are made of earth-abundant metals and enable low overpotential water splitting. In this integrated setup, equivalent solar-to-biomass yields of up to 3.2% of the thermodynamic maximum exceed that of most terrestrial plants. Moreover, engineering of R. eutropha enabled production of the fusel alcohol isopropanol at up to 216 mg/L, the highest bioelectrochemical fuel yield yet reported by >300%. This work demonstrates that catalysts of biotic and abiotic origin can be interfaced to achieve challenging chemical energy-to-fuels transformations. PMID:25675518

Intense visible emission from ZnO/PAAX (X = H or Na) nanocomposite synthesized via a simple and scalable sol-gel method

NASA Astrophysics Data System (ADS)

Zhu, Y.; Apostoluk, A.; Gautier, P.; Valette, A.; Omar, L.; Cornier, T.; Bluet, J. M.; Masenelli-Varlot, K.; Daniele, S.; Masenelli, B.

2016-03-01

Intense visible nano-emitters are key objects for many technologies such as single photon source, bio-labels or energy convertors. Chalcogenide nanocrystals have ruled this domain for several decades. However, there is a demand for cheaper and less toxic materials. In this scheme, ZnO nanoparticles have appeared as potential candidates. At the nanoscale, they exhibit crystalline defects which can generate intense visible emission. However, even though photoluminescence quantum yields as high as 60% have been reported, it still remains to get quantum yield of that order of magnitude which remains stable over a long period. In this purpose, we present hybrid ZnO/polyacrylic acid (PAAH) nanocomposites, obtained from the hydrolysis of diethylzinc in presence of PAAH, exhibiting quantum yield systematically larger than 20%. By optimizing the nature and properties of the polymeric acid, the quantum yield is increased up to 70% and remains stable over months. This enhancement is explained by a model based on the hybrid type II heterostructure formed by ZnO/PAAH. The addition of PAAX (X = H or Na) during the hydrolysis of ZnEt2 represents a cost effective method to synthesize scalable amounts of highly luminescent ZnO/PAAX nanocomposites.

Heart rate calculation from ensemble brain wave using wavelet and Teager-Kaiser energy operator.

PubMed

Srinivasan, Jayaraman; Adithya, V

2015-01-01

Electroencephalogram (EEG) signal artifacts are caused by various factors, such as, Electro-oculogram (EOG), Electromyogram (EMG), Electrocardiogram (ECG), movement artifact and line interference. The relatively high electrical energy cardiac activity causes EEG artifacts. In EEG signal processing the general approach is to remove the ECG signal. In this paper, we introduce an automated method to extract the ECG signal from EEG using wavelet and Teager-Kaiser energy operator for R-peak enhancement and detection. From the detected R-peaks the heart rate (HR) is calculated for clinical diagnosis. To check the efficiency of our method, we compare the HR calculated from ECG signal recorded in synchronous with EEG. The proposed method yields a mean error of 1.4% for the heart rate and 1.7% for mean R-R interval. The result illustrates that, proposed method can be used for ECG extraction from single channel EEG and used in clinical diagnosis like estimation for stress analysis, fatigue, and sleep stages classification studies as a multi-model system. In addition, this method eliminates the dependence of additional synchronous ECG in extraction of ECG from EEG signal process.

First-principle study of phosphors for white-LED applications : absorption and emission energies for Ce- and Eu-doped hosts.

NASA Astrophysics Data System (ADS)

Gonze, Xavier; Jia, Yongchao; Miglio, Anna; Giantomassi, Matteo; Ponce, Samuel; Mikami, Masayoshi

After the invasion of compact fluorescent lamps, white LED lighting is becoming a major contender in ecofriendly light sources, with a combination of yellow-, green- and/or red-emitting phosphors partly absorbing the blue light emitted by an InGaN LED. After introducing the semi-empirical Dorenbos model for 4f' 5d transition energies of rare earth ions, I present a first-principle study of two dozen compounds, pristine as well as doped with Ce3+ or Eu2+ ions, in view of explaining their different emission color. The neutral excitation of the ions is simulated through a constrained density functional theory method coupled with a delta SCF analysis of total energies, yielding absorption energies. Then, atomic positions in the excited state are relaxed, yielding emission energies and Stokes shifts, and identification of luminescent centers. In case of the Ce doped materials, the first-principle approach matches experimental data within 0.3 eV for both absorption and emission energies, covering a range of values between 2.0 eV and 5.0 eV, and provides Stokes shifts within 30%, with two exceptions. This is significantly better than the semi-empirical Dorenbos model. A similar analysis is performed for Eu-doped materials, also examining the thermal quenching of two oxynitride hosts. The work was supported by the FRS-FNRS Belgium (PDR Grant T.0238.13 - AIXPHO).

Variation in canopy duration in the perennial biofuel crop Miscanthus reveals complex associations with yield.

PubMed

Robson, Paul R H; Farrar, Kerrie; Gay, Alan P; Jensen, Elaine F; Clifton-Brown, John C; Donnison, Iain S

2013-05-01

Energy crops can provide a sustainable source of power and fuels, and mitigate the negative effects of CO2 emissions associated with fossil fuel use. Miscanthus is a perennial C4 energy crop capable of producing large biomass yields whilst requiring low levels of input. Miscanthus is largely unimproved and therefore there could be significant opportunities to increase yield. Further increases in yield will improve the economics, energy balance, and carbon mitigation of the crop, as well as reducing land-take. One strategy to increase yield in Miscanthus is to maximize the light captured through an extension of canopy duration. In this study, canopy duration was compared among a diverse collection of 244 Miscanthus genotypes. Canopy duration was determined by calculating the number of days between canopy establishment and senescence. Yield was positively correlated with canopy duration. Earlier establishment and later senescence were also both separately correlated with higher yield. However, although genotypes with short canopy durations were low yielding, not all genotypes with long canopy durations were high yielding. Differences of yield between genotypes with long canopy durations were associated with variation in stem and leaf traits. Different methodologies to assess canopy duration traits were investigated, including visual assessment, image analysis, light interception, and different trait thresholds. The highest correlation coefficients were associated with later assessments of traits and the use of quantum sensors for canopy establishment. A model for trait optimization to enable yield improvement in Miscanthus and other bioenergy crops is discussed.

Variation in canopy duration in the perennial biofuel crop Miscanthus reveals complex associations with yield

PubMed Central

Robson, Paul R.H.; Farrar, Kerrie; Gay, Alan P.; Jensen, Elaine F.; Clifton-Brown, John C.; Donnison, Iain S.

2013-01-01

Energy crops can provide a sustainable source of power and fuels, and mitigate the negative effects of CO2 emissions associated with fossil fuel use. Miscanthus is a perennial C4 energy crop capable of producing large biomass yields whilst requiring low levels of input. Miscanthus is largely unimproved and therefore there could be significant opportunities to increase yield. Further increases in yield will improve the economics, energy balance, and carbon mitigation of the crop, as well as reducing land-take. One strategy to increase yield in Miscanthus is to maximize the light captured through an extension of canopy duration. In this study, canopy duration was compared among a diverse collection of 244 Miscanthus genotypes. Canopy duration was determined by calculating the number of days between canopy establishment and senescence. Yield was positively correlated with canopy duration. Earlier establishment and later senescence were also both separately correlated with higher yield. However, although genotypes with short canopy durations were low yielding, not all genotypes with long canopy durations were high yielding. Differences of yield between genotypes with long canopy durations were associated with variation in stem and leaf traits. Different methodologies to assess canopy duration traits were investigated, including visual assessment, image analysis, light interception, and different trait thresholds. The highest correlation coefficients were associated with later assessments of traits and the use of quantum sensors for canopy establishment. A model for trait optimization to enable yield improvement in Miscanthus and other bioenergy crops is discussed. PMID:23599277

Implementing and testing theoretical fission fragment yields in a Hauser-Feshbach statistical decay framework

NASA Astrophysics Data System (ADS)

Jaffke, Patrick; Möller, Peter; Stetcu, Ionel; Talou, Patrick; Schmitt, Christelle

2018-03-01

We implement fission fragment yields, calculated using Brownian shape-motion on a macroscopic-microscopic potential energy surface in six dimensions, into the Hauser-Feshbach statistical decay code CGMF. This combination allows us to test the impact of utilizing theoretically-calculated fission fragment yields on the subsequent prompt neutron and γ-ray emission. We draw connections between the fragment yields and the total kinetic energy TKE of the fission fragments and demonstrate that the use of calculated yields can introduce a difference in the 〈TKE〉 and, thus, the prompt neutron multiplicity v, as compared with experimental fragment yields. We deduce the uncertainty on the 〈TKE〉 and v from this procedure and identify possible applications.

[Contrast of Z-Pinch X-Ray Yield Measure Technique].

PubMed

Li, Mo; Wang, Liang-ping; Sheng, Liang; Lu, Yi

2015-03-01

Resistive bolometer and scintillant detection system are two mainly Z-pinch X-ray yield measure techniques which are based on different diagnostic principles. Contrasting the results from two methods can help with increasing precision of X-ray yield measurement. Experiments with different load material and shape were carried out on the "QiangGuang-I" facility. For Al wire arrays, X-ray yields measured by the two techniques were largely consistent. However, for insulating coating W wire arrays, X-ray yields taken from bolometer changed with load parameters while data from scintillant detection system hardly changed. Simulation and analysis draw conclusions as follows: (1) Scintillant detection system is much more sensitive to X-ray photons with low energy and its spectral response is wider than the resistive bolometer. Thus, results from the former method are always larger than the latter. (2) The responses of the two systems are both flat to Al plasma radiation. Thus, their results are consistent for Al wire array loads. (3) Radiation form planar W wire arrays is mainly composed of sub-keV soft X-ray. X-ray yields measured by the bolometer is supposed to be accurate because of the nickel foil can absorb almost all the soft X-ray. (4) By contrast, using planar W wire arrays, data from scintillant detection system hardly change with load parameters. A possible explanation is that while the distance between wires increases, plasma temperature at stagnation reduces and spectra moves toward the soft X-ray region. Scintillator is much more sensitive to the soft X-ray below 200 eV. Thus, although the total X-ray yield reduces with large diameter load, signal from the scintillant detection system is almost the same. (5) Both Techniques affected by electron beams produced by the loads.

An investigation of improved airbag performance by vent control and gas injection

NASA Astrophysics Data System (ADS)

Lee, Calvin; Rosato, Nick; Lai, Francis

Airbags are currently being investigated as an impact energy absorber for U.S. Army airdrop. Simple airbags with constant vent areas have been found to be unsatisfactory in yielding high G forces. In this paper, a method of controlling the vent area and a method of injecting gas into the airbag during its compression stroke to improve airbag performance are presented. Theoretical analysis of complex airbags using these two methods show that they provide lower G forces than simple airbags. Vertical drop tests of a vent-control airbag confirm this result. Gas-injection airbags are currently being tested.

Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge

PubMed Central

Tofoleanu, Florentina; Pickard, Frank C.; König, Gerhard; Huang, Jing; Damjanović, Ana; Baek, Minkyung; Seok, Chaok; Brooks, Bernard R.

2016-01-01

Herein, we report the absolute binding free energy calculations of CBClip complexes in the SAMPL5 blind challenge. Initial conformations of CBClip complexes were obtained using docking and molecular dynamics simulations. Free energy calculations were performed using thermodynamic integration (TI) with soft-core potentials and Bennett’s acceptance ratio (BAR) method based on a serial insertion scheme. We compared the results obtained with TI simulations with soft-core potentials and Hamiltonian replica exchange simulations with the serial insertion method combined with the BAR method. The results show that the difference between the two methods can be mainly attributed to the van der Waals free energies, suggesting that either the simulations used for TI or the simulations used for BAR, or both are not fully converged and the two sets of simulations may have sampled difference phase space regions. The penalty scores of force field parameters of the 10 guest molecules provided by CHARMM Generalized Force Field can be an indicator of the accuracy of binding free energy calculations. Among our submissions, the combination of docking and TI performed best, which yielded the root mean square deviation of 2.94 kcal/mol and an average unsigned error of 3.41 kcal/mol for the ten guest molecules. These values were best overall among all participants. However, our submissions had little correlation with experiments. PMID:27677749

Radio measurements of the energy and the depth of the shower maximum of cosmic-ray air showers by Tunka-Rex

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

Bezyazeekov, P.A.; Budnev, N.M.; Gress, O.A.

2016-01-01

We reconstructed the energy and the position of the shower maximum of air showers with energies E ∼> 100 PeV applying a method using radio measurements performed with Tunka-Rex. An event-to-event comparison to air-Cherenkov measurements of the same air showers with the Tunka-133 photomultiplier array confirms that the radio reconstruction works reliably. The Tunka-Rex reconstruction methods and absolute scales have been tuned on CoREAS simulations and yield energy and X{sub max} values consistent with the Tunka-133 measurements. The results of two independent measurement seasons agree within statistical uncertainties, which gives additional confidence in the radio reconstruction. The energy precision of Tunka-Rex is comparablemore » to the Tunka-133 precision of 15%, and exhibits a 20% uncertainty on the absolute scale dominated by the amplitude calibration of the antennas. For X{sub max}, this is the first direct experimental correlation of radio measurements with a different, established method. At the moment, the X{sub max} resolution of Tunka-Rex is approximately 40 g/cm{sup 2}. This resolution can probably be improved by deploying additional antennas and by further development of the reconstruction methods, since the present analysis does not yet reveal any principle limitations.« less

Cultivating Fluorescent Flowers with Highly Luminescent Carbon Dots Fabricated by a Double Passivation Method

PubMed Central

Chang, Tao; Zhao, Haiping; Du, Huanhuan; Liu, Shan; Wu, Baoshuang; Qin, Shenjun

2017-01-01

In this work, we present the fabrication of highly luminescent carbon dots (CDs) by a double passivation method with the assistance of Ca(OH)2. In the reaction process, Ca2+ protects the active functional groups from overconsumption during dehydration and carbonization, and the electron-withdrawing groups on the CD surface are converted to electron-donating groups by the hydroxyl ions. As a result, the fluorescence quantum yield of the CDs was found to increase with increasing Ca(OH)2 content in the reaction process. A blue-shift optical spectrum of the CDs was also found with increasing Ca(OH)2 content, which could be attributed to the increasing of the energy gaps for the CDs. The highly photoluminescent CDs obtained (quantum yield: 86%) were used to cultivate fluorescent carnations by a water culture method, while the results of fluorescence microscopy analysis indicated that the CDs had entered the plant tissue structure. PMID:28686178

Systematization of the yields of products of photonuclear reactions on enriched-tin targets at the bremsstrahlung-photon endpoint energy of 4.5 GeV

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

Balabekyan, A. R., E-mail: balabekyan@ysu.a

2008-11-15

Yields of photonuclear-reaction products formed in targets from separated tin isotopes under the effect of beams of bremsstrahlung photons whose endpoint energy is 4.5 GeV were investigated. The systematization performed on this basis revealed an isoscaling character of the behavior of the production yields for various regions of reaction-product masses.

Spiritual energy of Islamic prayers as a catalyst for psychotherapy.

PubMed

Henry, Hani M

2015-04-01

Islamic prayers can produce spiritual energy that may yield many psychological benefits, such as amelioration of stress and improvement in subjective well-being, interpersonal sensitivity, and mastery. Islamic prayers can also be integrated into mainstream therapeutic interventions with religious Muslim clients, and this integration can mobilize, transform, and invigorate the process of psychotherapy. This paper provides methods that can be used for the explicit integration of Islamic prayers into traditional psychotherapy. Further, the paper offers strategies for avoiding potential pitfalls that may hamper this process. Finally, a case study illustrating this therapeutic integration and its psychological benefits will be presented.

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics.

PubMed

Cawkwell, M J; Niklasson, Anders M N

2012-10-07

Born-Oppenheimer molecular dynamics simulations with long-term conservation of the total energy and a computational cost that scales linearly with system size have been obtained simultaneously. Linear scaling with a low pre-factor is achieved using density matrix purification with sparse matrix algebra and a numerical threshold on matrix elements. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] yields microcanonical trajectories with the approximate forces obtained from the linear scaling method that exhibit no systematic drift over hundreds of picoseconds and which are indistinguishable from trajectories computed using exact forces.

Off-energy-shell p-p scattering at sub-Coulomb energies via the Trojan horse method

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

Tumino, A.; Dipartimento di Metodologie Fisiche e Chimiche per l'Ingegneria, Universita di Catania, Catania; Universita Kore di Enna, Enna

2008-12-15

Two-proton scattering at sub-Coulomb energies has been measured indirectly via the Trojan horse method applied to the p + d{yields}p + p + n reaction to investigate off-energy shell effects for scattering processes. The three-body experiment was performed at 5 and 4.7 MeV corresponding to a p-p relative energy ranging from 80 to 670 keV. The free p-p cross section exhibits a deep minimum right within this relative energy region due to Coulomb plus nuclear destructive interference. No minimum occurs instead in the Trojan horse p-p cross section, which was extracted by employing a simple plane-wave impulse approximation. A detailedmore » formalism was developed to build up the expression of the theoretical half-off-shell p-p cross section. Its behavior agrees with the Trojan horse data and in turn formally fits the n-n, n-p, and nuclear p-p cross sections given the fact that in its expression the Coulomb amplitude is negligible with respect to the nuclear one. These results confirm the Trojan horse suppression of the Coulomb amplitude for scattering due to the off-shell character of the process.« less

Modeling ionization and recombination from low energy nuclear recoils in liquid argon

DOE PAGES

Foxe, M.; Hagmann, C.; Jovanovic, I.; ...

2015-03-27

Coherent elastic neutrino-nucleus scattering (CENNS) is an as-yet undetected, flavor-independent neutrino interaction predicted by the Standard Model. Detection of CENNS could offer benefits for detection of supernova and solar neutrinos in astrophysics, or for detection of antineutrinos for nuclear reactor monitoring and nuclear nonproliferation. One challenge with detecting CENNS is the low energy deposition associated with a typical CENNS nuclear recoil. In addition, nuclear recoils result in lower ionization yields than those produced by electron recoils of the same energy. While a measurement of the nuclear recoil ionization yield in liquid argon in the keV energy range has been recentlymore » reported, a corresponding model for low-energy ionization yield in liquid argon does not exist. For this reason, a Monte Carlo simulation has been developed to predict the ionization yield at sub-10 keV energies. The model consists of two distinct components: (1) simulation of the atomic collision cascade with production of ionization, and (2) the thermalization and drift of ionization electrons in an applied electric field including local recombination. As an application of our results we report updated estimates of detectable ionization in liquid argon from CENNS at a nuclear reactor.« less

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

Huang, Z; Jiang, W; Stuart, B

Purpose: Since electrons are easily scattered, the virtual source position for electrons is expected to locate below the x-ray target of Medical Linacs. However, the effective SSD method yields the electron virtual position above the x-ray target for some applicators for some energy in Siemens Linacs. In this study, we propose to use IC Profiler (Sun Nuclear) for evaluating the electron virtual source position for the standard electron applicators for various electron energies. Methods: The profile measurements for various nominal source-to-detector distances (SDDs) of 100–115 cm were carried out for electron beam energies of 6–18 MeV. Two methods were used:more » one was to use a 0.125 cc ion chamber (PTW, Type 31010) with buildup mounted in a PTW water tank without water filled; and the other was to use IC Profiler with a buildup to achieve charge particle equilibrium. The full width at half-maximum (FWHM) method was used to determine the field sizes for the measured profiles. Backprojecting (by a straight line) the distance between the 50% points on the beam profiles for the various SDDs, yielded the virtual source position for each applicator. Results: The profiles were obtained and the field sizes were determined by FWHM. The virtual source positions were determined through backprojection of profiles for applicators (5, 10, 15, 20, 25). For instance, they were 96.415 cm (IC Profiler) vs 95.844 cm (scanning ion chamber) for 9 MeV electrons with 10×10 cm applicator and 97.160 cm vs 97.161 cm for 12 MeV electrons with 10×10 cm applicator. The differences in the virtual source positions between IC profiler and scanning ion chamber were within 1.5%. Conclusion: IC Profiler provides a practical method for determining the electron virtual source position and its results are consistent with those obtained by profiles of scanning ion chamber with buildup.« less

Determining Energies and Cross Sections of Individual Ions Using Higher-Order Harmonics in Fourier Transform Charge Detection Mass Spectrometry (FT-CDMS)

NASA Astrophysics Data System (ADS)

Harper, Conner C.; Elliott, Andrew G.; Lin, Haw-Wei; Williams, Evan R.

2018-06-01

A general method for in situ measurements of the energy of individual ions trapped and weighed using charge detection mass spectrometry (CDMS) is described. Highly charged (> 300 e), individual polyethylene glycol (PEG) ions are trapped and oscillate within an electrostatic trap, producing a time domain signal. A segmented Fourier transform (FT) of this signal yields the temporal evolution of the fundamental and harmonic frequencies of ion motion throughout the 500-ms trap time. The ratio of the fundamental frequency and second harmonic (HAR) depends on the ion energy, which is an essential parameter for measuring ion mass in CDMS. This relationship is calibrated using simulated ion signals, and the calibration is compared to the HAR values measured for PEG ion signals where the ion energy was also determined using an independent method that requires that the ions be highly charged (> 300 e). The mean error of 0.6% between the two measurements indicates that the HAR method is an accurate means of ion energy determination that does not depend on ion size or charge. The HAR is determined dynamically over the entire trapping period, making it possible to observe the change in ion energy that takes place as solvent evaporates from the ion and collisions with background gas occur. This method makes it possible to measure mass changes, either from solvent evaporation or from molecular fragmentation (MSn), as well as the cross sections of ions measured using CDMS.

The problem of the second wind turbine - a note on a common but flawed wind power estimation method

NASA Astrophysics Data System (ADS)

Gans, F.; Miller, L. M.; Kleidon, A.

2012-06-01

Several recent wind power estimates suggest that this renewable energy resource can meet all of the current and future global energy demand with little impact on the atmosphere. These estimates are calculated using observed wind speeds in combination with specifications of wind turbine size and density to quantify the extractable wind power. However, this approach neglects the effects of momentum extraction by the turbines on the atmospheric flow that would have effects outside the turbine wake. Here we show with a simple momentum balance model of the atmospheric boundary layer that this common methodology to derive wind power potentials requires unrealistically high increases in the generation of kinetic energy by the atmosphere. This increase by an order of magnitude is needed to ensure momentum conservation in the atmospheric boundary layer. In the context of this simple model, we then compare the effect of three different assumptions regarding the boundary conditions at the top of the boundary layer, with prescribed hub height velocity, momentum transport, or kinetic energy transfer into the boundary layer. We then use simulations with an atmospheric general circulation model that explicitly simulate generation of kinetic energy with momentum conservation. These simulations show that the assumption of prescribed momentum import into the atmospheric boundary layer yields the most realistic behavior of the simple model, while the assumption of prescribed hub height velocity can clearly be disregarded. We also show that the assumptions yield similar estimates for extracted wind power when less than 10% of the kinetic energy flux in the boundary layer is extracted by the turbines. We conclude that the common method significantly overestimates wind power potentials by an order of magnitude in the limit of high wind power extraction. Ultimately, environmental constraints set the upper limit on wind power potential at larger scales rather than detailed engineering specifications of wind turbine design and placement.

SU-E-T-187: Collimation Methods in Spot Scanning Proton Therapy: A Treatment Plan Comparison Between a Fixed Aperture and a Dynamic Collimation System

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

Smith, B; Gelover, E; Wang, D

2015-06-15

Purpose: Low-energy treatments during spot scanning proton therapy (SSPT) suffer from poor conformity due to increased spot size. Collimation devices can reduce the lateral penumbra of a proton therapy dose distribution and improve the overall plan quality. The purpose of this work was to study the advantages of individual energy-layer collimation, which is unique to a recently proposed Dynamic Collimation System (DCS), in comparison to a standard, fixed aperture that allows only a single shape for all energy layers. Methods: Three brain patients previously planned and treated with SSPT were re-planned using an in-house treatment planning system capable of modelingmore » collimated and un-collimated proton beamlets. The un-collimated plans, which served as a baseline for comparison, reproduced the target coverage of the clinically delivered plans. The collimator opening for the aperture based plans included a 0.6 cm expansion of the largest cross section of the target in the Beam’s Eye View, while the DCS based plans were created by optimizing the collimator position for beam spots near the periphery of the target in each energy layer. Results: The reduction of mean dose to normal tissue adjacent to the target, as defined by a 10 mm ring, averaged 9.13% and 3.48% for the DCS and aperture plans, respectively. The conformity index, as defined by the ratio of the volume of the 50% isodose line to the target volume, yielded an average improvement of 16.42% and 8.16% for the DCS and aperture plans, respectively. Conclusion: Collimation reduces the dose to normal tissue adjacent to the target and increases dose conformity to the target region for low-energy SSPT. The ability of the DCS to provide collimation to each energy layer yields better conformity in comparison to fixed aperture plans. This work was partially funded by IBA (Ion Beam Applications S.A.)« less

Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes

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

Song, Suhwan; Kim, Min-Cheol; Sim, Eunji

2017-05-01

All-electron fixed-node diffusion Monte Carlo provides benchmark spin gaps for four Fe(II) octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD(T)) fail badly for the energy difference between their high- and low-spin states. Density-corrected DFT is both significantly more accurate and reliable and yields a consistent prediction for the Fe-Porphyrin complex

Reduced-Volume Fracture Toughness Characterization for Transparent Polymers

DTIC Science & Technology

2015-03-21

Caruthers et al. (2004) developed a thermodynamically consistent, nonlinear viscoelastic bulk constitutive model based on a potential energy clock ( PEC ...except that relaxation times change. Because of its formulation, the PEC model predicts mechanical yield as a natural consequence of relaxation...softening type of behavior, but hysteresis effects are not naturally accounted for. Adolf et al. (2009) developed a method of simplifying the PEC model

Comparison of the quadratic configuration interaction and coupled cluster approaches to electron correlation including the effect of triple excitations

NASA Technical Reports Server (NTRS)

Taylor, Peter R.; Lee, Timothy J.; Rendell, Alistair P.

1990-01-01

The recently proposed quadratic configuration interaction (QCI) method is compared with the more rigorous coupled cluster (CC) approach for a variety of chemical systems. Some of these systems are well represented by a single-determinant reference function and others are not. The finite order singles and doubles correlation energy, the perturbational triples correlation energy, and a recently devised diagnostic for estimating the importance of multireference effects are considered. The spectroscopic constants of CuH, the equilibrium structure of cis-(NO)2 and the binding energies of Be3, Be4, Mg3, and Mg4 were calculated using both approaches. The diagnostic for estimating multireference character clearly demonstrates that the QCI method becomes less satisfactory than the CC approach as non-dynamical correlation becomes more important, in agreement with a perturbational analysis of the two methods and the numerical estimates of the triple excitation energies they yield. The results for CuH show that the differences between the two methods become more apparent as the chemical systems under investigation becomes more multireference in nature and the QCI results consequently become less reliable. Nonetheless, when the system of interest is dominated by a single reference determinant both QCI and CC give very similar results.

ClusPro: an automated docking and discrimination method for the prediction of protein complexes.

PubMed

Comeau, Stephen R; Gatchell, David W; Vajda, Sandor; Camacho, Carlos J

2004-01-01

Predicting protein interactions is one of the most challenging problems in functional genomics. Given two proteins known to interact, current docking methods evaluate billions of docked conformations by simple scoring functions, and in addition to near-native structures yield many false positives, i.e. structures with good surface complementarity but far from the native. We have developed a fast algorithm for filtering docked conformations with good surface complementarity, and ranking them based on their clustering properties. The free energy filters select complexes with lowest desolvation and electrostatic energies. Clustering is then used to smooth the local minima and to select the ones with the broadest energy wells-a property associated with the free energy at the binding site. The robustness of the method was tested on sets of 2000 docked conformations generated for 48 pairs of interacting proteins. In 31 of these cases, the top 10 predictions include at least one near-native complex, with an average RMSD of 5 A from the native structure. The docking and discrimination method also provides good results for a number of complexes that were used as targets in the Critical Assessment of PRedictions of Interactions experiment. The fully automated docking and discrimination server ClusPro can be found at http://structure.bu.edu

Direct optical band gap measurement in polycrystalline semiconductors: A critical look at the Tauc method

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

Dolgonos, Alex; Mason, Thomas O.; Poeppelmeier, Kenneth R., E-mail: krp@northwestern.edu

2016-08-15

The direct optical band gap of semiconductors is traditionally measured by extrapolating the linear region of the square of the absorption curve to the x-axis, and a variation of this method, developed by Tauc, has also been widely used. The application of the Tauc method to crystalline materials is rooted in misconception–and traditional linear extrapolation methods are inappropriate for use on degenerate semiconductors, where the occupation of conduction band energy states cannot be ignored. A new method is proposed for extracting a direct optical band gap from absorption spectra of degenerately-doped bulk semiconductors. This method was applied to pseudo-absorption spectramore » of Sn-doped In{sub 2}O{sub 3} (ITO)—converted from diffuse-reflectance measurements on bulk specimens. The results of this analysis were corroborated by room-temperature photoluminescence excitation measurements, which yielded values of optical band gap and Burstein–Moss shift that are consistent with previous studies on In{sub 2}O{sub 3} single crystals and thin films. - Highlights: • The Tauc method of band gap measurement is re-evaluated for crystalline materials. • Graphical method proposed for extracting optical band gaps from absorption spectra. • The proposed method incorporates an energy broadening term for energy transitions. • Values for ITO were self-consistent between two different measurement methods.« less

Deconstructing Free Energies in the Law of Matching Water Affinities.

PubMed

Shi, Yu; Beck, Thomas

2017-03-09

The law of matching water affinities (LMWA) is explored in classical molecular dynamics simulations of several alkali halide ion pairs, spanning the size range from small kosmotropes to large chaotropes. The ion-ion potentials of mean force (PMFs) are computed using three methods: the local molecular field theory (LMFT), the weighted histogram analysis method (WHAM), and integration of the average force. All three methods produce the same total PMF for a given ion pair. In addition, LMFT-based partitioning into van der Waals and local and far-field electrostatic free energies and assessment of the enthalpic, entropic, and ion-water components yield insights into the origins of the observed free energy profiles in water. The results highlight the importance of local electrostatic interactions in determining the shape of the PMFs, while longer-ranged interactions enhance the overall ion-ion attraction, as expected in a dielectric continuum model. The association equilibrium constants are estimated from the smooth WHAM curves and compared to available experimental conductance data. By examining the variations in the average hydration numbers of ions with ion-ion distance, a correlation of the water structure in the hydration shells with the free energy features is found.

Low-energy nuclear reactions in crystal structures

NASA Astrophysics Data System (ADS)

Bagulya, A. V.; Dalkarov, O. D.; Negodaev, M. A.; Rusetskii, A. S.

2017-09-01

Results of studying low-energy nuclear reactions at the HELIS facility (LPI) are presented. Investigations of yields from DD reactions in deuterated crystal structures at deuteron energies of 10 to 25 keV show a considerable enhancement effect. It is shown that exposure of the deuterated targets to the H+ (proton) and Ne+ beams with energies from 10 to 25 keV and an X-ray beam with the energy of 20 to 30 keV stimulates DD reaction yields. For the CVD diamond target, it is shown that its orientation with respect to the deuteron beam affects the neutron yield. The D+ beam is shown to cause much higher heat release in the TiDx target than the H+ and Ne+ beams, and this heat release depends on the deuterium concentration in the target and the current density of the deuteron beam.

Study of DD-reaction yields from the Pd/PdO:Dx and the Ti/TiO2:Dx heterostructure at low energies using the HELIS setup

NASA Astrophysics Data System (ADS)

Bagulya, A. V.; Dalkarov, O. D.; Negodaev, M. A.; Rusetskii, A. S.; Chubenko, A. P.

2015-06-01

The results of measurements of the DD-reaction yields from the Pd/PdO:Dx and the Ti/TiO2:Dx heterostructures in the energy range of 10-25 keV are presented. The neutron and proton fluxes are measured using a neutron detector based on 3He-counters and a CR-39 plastic track detector. Comparisons with calculations show the significant effect of DD-reaction yield amplification. It was first shown that the impact of H+(protons) and Ne+ ion beams in the energy range of 10-25 keV at currents of 0.01-0.1 mA on the deuterated heterostructure results in appreciable DD-reaction yield enhancement.

Atmospheric Fluorescence Yield

NASA Technical Reports Server (NTRS)

Adams, James H., Jr.; Christl, M. J.; Fountain, W. F.; Gregory, J. C.; Martens, K.; Sokolsky, P.; Whitaker, Ann F. (Technical Monitor)

2001-01-01

Several existing and planned experiments estimate the energies of ultra-high energy cosmic rays from air showers using the atmospheric fluorescence from these showers. Accurate knowledge of the conversion from atmospheric fluorescence to energy loss by ionizing particles in the atmosphere is key to this technique. In this paper we discuss a small balloon-borne instrument to make the first in situ measurements versus altitude of the atmospheric fluorescence yield. The instrument can also be used in the lab to investigate the dependence of the fluorescence yield in air on temperature, pressure and the concentrations of other gases that present in the atmosphere. The results can be used to explore environmental effects on and improve the accuracy of cosmic ray energy measurements for existing ground-based experiments and future space-based experiments.

Synthetic Biological Engineering of Photosynthesis

DTIC Science & Technology

2015-11-16

allowing for greater hydrogen yields and for dark fermentation of internal energy stores into hydrogen gas. These results proved our ability to connect...expressing strain, allowing for greater hydrogen yields and for dark fermentation of internal energy stores into hydrogen gas. These results proved our

Biomolecular damage induced by ionizing radiation: the direct and indirect effects of low-energy electrons on DNA.

PubMed

Alizadeh, Elahe; Orlando, Thomas M; Sanche, Léon

2015-04-01

Many experimental and theoretical advances have recently allowed the study of direct and indirect effects of low-energy electrons (LEEs) on DNA damage. In an effort to explain how LEEs damage the human genome, researchers have focused efforts on LEE interactions with bacterial plasmids, DNA bases, sugar analogs, phosphate groups, and longer DNA moieties. Here, we summarize the current understanding of the fundamental mechanisms involved in LEE-induced damage of DNA and complex biomolecule films. Results obtained by several laboratories on films prepared and analyzed by different methods and irradiated with different electron-beam current densities and fluencies are presented. Despite varied conditions (e.g., film thicknesses and morphologies, intrinsic water content, substrate interactions, and extrinsic atmospheric compositions), comparisons show a striking resemblance in the types of damage produced and their yield functions. The potential of controlling this damage using molecular and nanoparticle targets with high LEE yields in targeted radiation-based cancer therapies is also discussed.

Biogas crops grown in energy crop rotations: Linking chemical composition and methane production characteristics.

PubMed

Herrmann, Christiane; Idler, Christine; Heiermann, Monika

2016-04-01

Methane production characteristics and chemical composition of 405 silages from 43 different crop species were examined using uniform laboratory methods, with the aim to characterise a wide range of crop feedstocks from energy crop rotations and to identify main parameters that influence biomass quality for biogas production. Methane formation was analysed from chopped and over 90 days ensiled crop biomass in batch anaerobic digestion tests without further pre-treatment. Lignin content of crop biomass was found to be the most significant explanatory variable for specific methane yields while the methane content and methane production rates were mainly affected by the content of nitrogen-free extracts and neutral detergent fibre, respectively. The accumulation of butyric acid and alcohols during the ensiling process had significant impact on specific methane yields and methane contents of crop silages. It is proposed that products of silage fermentation should be considered when evaluating crop silages for biogas production. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

The effect of impurities and incident angle on the secondary electron emission of Ni(110)

NASA Astrophysics Data System (ADS)

Lazar, Hadar; Patino, Marlene; Raitses, Yevgeny; Koel, Bruce E.; Gentile, Charles; Feibush, Eliot

2015-11-01

The investigation of secondary electron emission (SEE) of conducting materials used for magnetic fusion devices and plasma thrusters is important for determining device lifetime and performance. Methods to quantify the secondary electron emission from conducting materials and to characterize the effects that impurities and incident angles have on secondary electron emission were developed using 4-grid low energy electron diffraction (LEED) optics. The total secondary electron yield from a Ni(110) surface was continuously measured from the sample current as surface contamination increased from reactions with background gases in the ultrahigh vacuum chamber. Auger electron spectroscopy (AES) and temperature programmed desorption (TPD) were used to examine the composition and impurity levels on the Ni(110) surface. The total secondary electron yield was also measured at different incident angles. Thank you to the Princeton Plasma Physics Laboratory and the Department of Energy for the opportunity to work on this project through the Science Undergraduate Laboratory Internships.

Process intensification of biodiesel production by using microwave and ionic liquids as catalyst

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

Handayani, Prima Astuti; Chemical Engineering Program, Faculty of Engineering, Semarang State University; Abdullah

The energy crisis pushes the development and intensification of biodiesel production process. Biodiesel is produced by transesterification of vegetable oils or animal fats and conventionally produced by using acid/base catalyst. However, the conventional method requires longer processing time and obtains lower yield of biodiesel. The microwave has been intensively used to accelerate production process and ionic liquids has been introduced as source of catalyst. This paper discusses the overview of the development of biodiesel production through innovation using microwave irradiation and ionic liquids catalyst to increase the yield of biodiesel. The potential microwave to reduce the processing time will bemore » discussed and compared with other energy power, while the ionic liquids as a new generation of catalysts in the chemical industry will be also discussed for its use. The ionic liquids has potential to enhance the economic and environmental aspects because it has a low corrosion effect, can be recycled, and low waste form.« less

Enhancement of biogas production from microalgal biomass through cellulolytic bacterial pretreatment.

PubMed

Kavitha, S; Subbulakshmi, P; Rajesh Banu, J; Gobi, Muthukaruppan; Tae Yeom, Ick

2017-06-01

Generation of bioenergy from microalgal biomass has been a focus of interest in recent years. The recalcitrant nature of microalgal biomass owing to its high cellulose content limits methane generation. Thus, the present study investigates the effect of bacterial-based biological pretreatment on liquefaction of the microalga Chlorella vulgaris prior to anaerobic biodegradation to gain insights into energy efficient biomethanation. Liquefaction of microalgae resulted in a higher biomass stress index of about 18% in the experimental (pretreated with cellulose-secreting bacteria) vs. 11.8% in the control (non-pretreated) group. Mathematical modelling of the biomethanation studies implied that bacterial pretreatment had a greater influence on sustainable methane recovery, with a methane yield of about 0.08 (g Chemical Oxygen Demand/g Chemical Oxygen Demand), than did control pretreatment, with a yield of 0.04 (g Chemical Oxygen Demand/g Chemical Oxygen Demand). Energetic analysis of the proposed method of pretreatment showed a positive energy ratio of 1.04. Copyright © 2017 Elsevier Ltd. All rights reserved.

Process intensification of biodiesel production by using microwave and ionic liquids as catalyst

NASA Astrophysics Data System (ADS)

Handayani, Prima Astuti; Abdullah, dan Hadiyanto

2015-12-01

The energy crisis pushes the development and intensification of biodiesel production process. Biodiesel is produced by transesterification of vegetable oils or animal fats and conventionally produced by using acid/base catalyst. However, the conventional method requires longer processing time and obtains lower yield of biodiesel. The microwave has been intensively used to accelerate production process and ionic liquids has been introduced as source of catalyst. This paper discusses the overview of the development of biodiesel production through innovation using microwave irradiation and ionic liquids catalyst to increase the yield of biodiesel. The potential microwave to reduce the processing time will be discussed and compared with other energy power, while the ionic liquids as a new generation of catalysts in the chemical industry will be also discussed for its use. The ionic liquids has potential to enhance the economic and environmental aspects because it has a low corrosion effect, can be recycled, and low waste form.

Slow-Injection Growth of Seeded CdSe/CdS Nanorods with Unity Fluorescence Quantum Yield and Complete Shell to Core Energy Transfer.

PubMed

Coropceanu, Igor; Rossinelli, Aurelio; Caram, Justin R; Freyria, Francesca S; Bawendi, Moungi G

2016-03-22

A two-step process has been developed for growing the shell of CdSe/CdS core/shell nanorods. The method combines an established fast-injection-based step to create the initial elongated shell with a second slow-injection growth that allows for a systematic variation of the shell thickness while maintaining a high degree of monodispersity at the batch level and enhancing the uniformity at the single-nanorod level. The second growth step resulted in nanorods exhibiting a fluorescence quantum yield up to 100% as well as effectively complete energy transfer from the shell to the core. This improvement suggests that the second step is associated with a strong suppression of the nonradiative channels operating both before and after the thermalization of the exciton. This hypothesis is supported by the suppression of a defect band, ubiquitous to CdSe-based nanocrystals after the second growth.

Energy efficient engine high-pressure turbine single crystal vane and blade fabrication technology report

NASA Technical Reports Server (NTRS)

Giamei, A. F.; Salkeld, R. W.; Hayes, C. W.

1981-01-01

The objective of the High-Pressure Turbine Fabrication Program was to demonstrate the application and feasibility of Pratt & Whitney Aircraft-developed two-piece, single crystal casting and bonding technology on the turbine blade and vane configurations required for the high-pressure turbine in the Energy Efficient Engine. During the first phase of the program, casting feasibility was demonstrated. Several blade and vane halves were made for the bonding trials, plus solid blades and vanes were successfully cast for materials evaluation tests. Specimens exhibited the required microstructure and chemical composition. Bonding feasibility was demonstrated in the second phase of the effort. Bonding yields of 75 percent for the vane and 30 percent for the blade were achieved, and methods for improving these yield percentages were identified. A bond process was established for PWA 1480 single crystal material which incorporated a transient liquid phase interlayer. Bond properties were substantiated and sensitivities determined. Tooling die materials were identified, and an advanced differential thermal expansion tooling concept was incorporated into the bond process.

The effects of impurities and incidence angle on the secondary electron emission of Ni(110)

NASA Astrophysics Data System (ADS)

Lazar, Hadar; Patino, Marlene; Raitses, Yevgeny; Koel, Bruce; Gentile, Charles; Feibush, Eliot

The investigation of secondary electron emission (SEE) of conducting materials used for magnetic fusion devices and plasma thrusters is important for determining device lifetime and performance. Methods to quantify the secondary electron emission from conducting materials and to characterize the effects that impurities and incidence angles have on secondary electron emission were developed using 4-grid low energy electron diffraction (LEED) optics. The total secondary electron yield from a Ni(110) surface was continuously measured from the sample current as surface contamination increased from reactions with background gases in the ultrahigh vacuum chamber. Auger electron spectroscopy (AES) and temperature programmed desorption (TPD) were used to examine the composition and impurity levels on the Ni(110) surface. The total secondary electron yield was also measured at different incidence angles. Thank you to the Princeton Plasma Physics Laboratory (PPPL) and the Department of Energy (DOE) for the opportunity to work on this project through the Science Undergraduate Laboratory Internships (SULI).

Energy and the food system.

PubMed

Woods, Jeremy; Williams, Adrian; Hughes, John K; Black, Mairi; Murphy, Richard

2010-09-27

Modern agriculture is heavily dependent on fossil resources. Both direct energy use for crop management and indirect energy use for fertilizers, pesticides and machinery production have contributed to the major increases in food production seen since the 1960s. However, the relationship between energy inputs and yields is not linear. Low-energy inputs can lead to lower yields and perversely to higher energy demands per tonne of harvested product. At the other extreme, increasing energy inputs can lead to ever-smaller yield gains. Although fossil fuels remain the dominant source of energy for agriculture, the mix of fuels used differs owing to the different fertilization and cultivation requirements of individual crops. Nitrogen fertilizer production uses large amounts of natural gas and some coal, and can account for more than 50 per cent of total energy use in commercial agriculture. Oil accounts for between 30 and 75 per cent of energy inputs of UK agriculture, depending on the cropping system. While agriculture remains dependent on fossil sources of energy, food prices will couple to fossil energy prices and food production will remain a significant contributor to anthropogenic greenhouse gas emissions. Technological developments, changes in crop management, and renewable energy will all play important roles in increasing the energy efficiency of agriculture and reducing its reliance of fossil resources.

Energy and the food system

PubMed Central

Woods, Jeremy; Williams, Adrian; Hughes, John K.; Black, Mairi; Murphy, Richard

2010-01-01

Modern agriculture is heavily dependent on fossil resources. Both direct energy use for crop management and indirect energy use for fertilizers, pesticides and machinery production have contributed to the major increases in food production seen since the 1960s. However, the relationship between energy inputs and yields is not linear. Low-energy inputs can lead to lower yields and perversely to higher energy demands per tonne of harvested product. At the other extreme, increasing energy inputs can lead to ever-smaller yield gains. Although fossil fuels remain the dominant source of energy for agriculture, the mix of fuels used differs owing to the different fertilization and cultivation requirements of individual crops. Nitrogen fertilizer production uses large amounts of natural gas and some coal, and can account for more than 50 per cent of total energy use in commercial agriculture. Oil accounts for between 30 and 75 per cent of energy inputs of UK agriculture, depending on the cropping system. While agriculture remains dependent on fossil sources of energy, food prices will couple to fossil energy prices and food production will remain a significant contributor to anthropogenic greenhouse gas emissions. Technological developments, changes in crop management, and renewable energy will all play important roles in increasing the energy efficiency of agriculture and reducing its reliance of fossil resources. PMID:20713398

Continuously tunable nucleic acid hybridization probes.

PubMed

Wu, Lucia R; Wang, Juexiao Sherry; Fang, John Z; Evans, Emily R; Pinto, Alessandro; Pekker, Irena; Boykin, Richard; Ngouenet, Celine; Webster, Philippa J; Beechem, Joseph; Zhang, David Yu

2015-12-01

In silico-designed nucleic acid probes and primers often do not achieve favorable specificity and sensitivity tradeoffs on the first try, and iterative empirical sequence-based optimization is needed, particularly in multiplexed assays. We present a novel, on-the-fly method of tuning probe affinity and selectivity by adjusting the stoichiometry of auxiliary species, which allows for independent and decoupled adjustment of the hybridization yield for different probes in multiplexed assays. Using this method, we achieved near-continuous tuning of probe effective free energy. To demonstrate our approach, we enforced uniform capture efficiency of 31 DNA molecules (GC content, 0-100%), maximized the signal difference for 11 pairs of single-nucleotide variants and performed tunable hybrid capture of mRNA from total RNA. Using the Nanostring nCounter platform, we applied stoichiometric tuning to simultaneously adjust yields for a 24-plex assay, and we show multiplexed quantitation of RNA sequences and variants from formalin-fixed, paraffin-embedded samples.

A pseudo energy-invariant method for relativistic wave equations with Riesz space-fractional derivatives

NASA Astrophysics Data System (ADS)

Macías-Díaz, J. E.; Hendy, A. S.; De Staelen, R. H.

2018-03-01

In this work, we investigate a general nonlinear wave equation with Riesz space-fractional derivatives that generalizes various classical hyperbolic models, including the sine-Gordon and the Klein-Gordon equations from relativistic quantum mechanics. A finite-difference discretization of the model is provided using fractional centered differences. The method is a technique that is capable of preserving an energy-like quantity at each iteration. Some computational comparisons against solutions available in the literature are performed in order to assess the capability of the method to preserve the invariant. Our experiments confirm that the technique yields good approximations to the solutions considered. As an application of our scheme, we provide simulations that confirm, for the first time in the literature, the presence of the phenomenon of nonlinear supratransmission in Riesz space-fractional Klein-Gordon equations driven by a harmonic perturbation at the boundary.

Monte Carlo Approach for Estimating Density and Atomic Number From Dual-Energy Computed Tomography Images of Carbonate Rocks

NASA Astrophysics Data System (ADS)

Victor, Rodolfo A.; Prodanović, Maša.; Torres-Verdín, Carlos

2017-12-01

We develop a new Monte Carlo-based inversion method for estimating electron density and effective atomic number from 3-D dual-energy computed tomography (CT) core scans. The method accounts for uncertainties in X-ray attenuation coefficients resulting from the polychromatic nature of X-ray beam sources of medical and industrial scanners, in addition to delivering uncertainty estimates of inversion products. Estimation of electron density and effective atomic number from CT core scans enables direct deterministic or statistical correlations with salient rock properties for improved petrophysical evaluation; this condition is specifically important in media such as vuggy carbonates where CT resolution better captures core heterogeneity that dominates fluid flow properties. Verification tests of the inversion method performed on a set of highly heterogeneous carbonate cores yield very good agreement with in situ borehole measurements of density and photoelectric factor.

Uranium plasma emission at gas-core reaction conditions

NASA Technical Reports Server (NTRS)

Williams, M. D.; Jalufka, N. W.; Hohl, F.; Lee, J. H.

1976-01-01

The results of uranium plasma emission produced by two methods are reported. For the first method a ruby laser was focused on the surface of a pure U-238 sample to create a plasma plume with a peak plasma density of about 10 to the 20th power/cu cm and a temperature of about 38,600 K. The absolute intensity of the emitted radiation, covering the range from 300 to 7000 A was measured. For the second method, the uranium plasma was produced in a 20 kilovolt, 25 kilojoule plasma-focus device. The 2.5 MeV neutrons from the D-D reaction in the plasma focus are moderated by polyethylene and induce fissions in the U-235. Spectra of both uranium plasmas were obtained over the range from 30 to 9000 A. Because of the low fission yield the energy input due to fissions is very small compared to the total energy in the plasma.

Enhanced bioenergy recovery from oil-extracted microalgae residues via two-step H2/CH4 or H2/butanol anaerobic fermentation.

PubMed

Cheng, Hai-Hsuan; Whang, Liang-Ming; Wu, Shu-Hsien

2016-03-01

Algae-based biodiesel is considered a promising alternative energy; therefore, the treatment of microalgae residues would be necessary. Anaerobic processes can be used for treating oil-extracted microalgae residues (OMR) and at the same time for recovering bioenergy. In this study, anaerobic batch experiments were conducted to evaluate the potential of recovering bioenergy, in the forms of butanol, H2, or CH4, from pretreated OMR. Using pretreated OMR as the only substrate, a butanol yield of 0.086 g/g-carbohydrate was obtained at carbohydrate of 40 g/L. With supplemented butyrate, a highest butanol yield of 0.192 g/g-carbohydrate was achieved at pretreated OMR containing 25 g/L of carbohydrate with 15 g/L of butyrate addition, attaining the highest energy yield of 3.92 kJ/g-OMR and energy generation rate of 0.65 kJ/g-OMR/d. CH4 production from pretreated OMR attained an energy yield of 8.83 kJ/g-OMR, but energy generation rate required further improvement. H2 production alone from pretreated OMR might not be attractive regarding energy yield, but it attained a superb energy generation rate of 0.68 kJ/g-OMR/d by combining H2 production from pretreated OMR and butanol production from pretreated OMR with supplementary butyrate from H2 fermentation supernatant. This study demonstrated an integrated system as an option for treating OMR and recovering bioenergy. Copyright © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Predicting hydration free energies with a hybrid QM/MM approach

PubMed Central

König, Gerhard; Pickard, Frank C.; Mei, Ye; Brooks, Bernard R.

2014-01-01

The correct representation of solute-water interactions is essential for the accurate simulation of most biological phenomena. Several highly accurate quantum methods are available to deal with solvation by using both implicit and explicit solvents. So far, however, most evaluations of those methods were based on a single conformation, which neglects solute entropy. Here, we present the first test of a novel approach to determine hydration free energies that uses molecular mechanics (MM) to sample phase space and quantum mechanics (QM) to evaluate the potential energies. Free energies are determined by using re-weighting with the Non-Boltzmann Bennett (NBB) method. In this context, the method is referred to as QM-NBB. Based on snapshots from MM sampling and accounting for their correct Boltzmann weight, it is possible to obtain hydration free energies that incorporate the effect of solute entropy. We evaluate the performance of several QM implicit solvent models, as well as explicit solvent QM/MM for the blind subset of the SAMPL4 hydration free energy challenge. While classical free energy simulations with molecular dynamics give root mean square deviations (RMSD) of 2.8 and 2.3 kcal/mol, the hybrid approach yields an improved RMSD of 1.6 kcal/mol. By selecting an appropriate functional and basis set, the RMSD can be reduced to 1 kcal/mol for calculations based on a single conformation. Results for a selected set of challenging molecules imply that this RMSD can be further reduced by using NBB to reweight MM trajectories with the SMD implicit solvent model. PMID:24504703

Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

NASA Astrophysics Data System (ADS)

König, Gerhard; Pickard, Frank C.; Mei, Ye; Brooks, Bernard R.

2014-03-01

The correct representation of solute-water interactions is essential for the accurate simulation of most biological phenomena. Several highly accurate quantum methods are available to deal with solvation by using both implicit and explicit solvents. So far, however, most evaluations of those methods were based on a single conformation, which neglects solute entropy. Here, we present the first test of a novel approach to determine hydration free energies that uses molecular mechanics (MM) to sample phase space and quantum mechanics (QM) to evaluate the potential energies. Free energies are determined by using re-weighting with the Non-Boltzmann Bennett (NBB) method. In this context, the method is referred to as QM-NBB. Based on snapshots from MM sampling and accounting for their correct Boltzmann weight, it is possible to obtain hydration free energies that incorporate the effect of solute entropy. We evaluate the performance of several QM implicit solvent models, as well as explicit solvent QM/MM for the blind subset of the SAMPL4 hydration free energy challenge. While classical free energy simulations with molecular dynamics give root mean square deviations (RMSD) of 2.8 and 2.3 kcal/mol, the hybrid approach yields an improved RMSD of 1.6 kcal/mol. By selecting an appropriate functional and basis set, the RMSD can be reduced to 1 kcal/mol for calculations based on a single conformation. Results for a selected set of challenging molecules imply that this RMSD can be further reduced by using NBB to reweight MM trajectories with the SMD implicit solvent model.

Applications of Tunable TiO2 Nanotubes as Nanotemplate and Photovoltaic Device

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

Li, Dongdong; Chang, Pai-Chun; Chien, Chung-Jen

2010-10-26

Highly ordered anodic titanium oxide (ATO) TiO{sub 2} nanotube film has been synthesized via a typical two-step anodization method. Following a reductive doping approach, metallic materials (copper and nickel) can be efficiently electrodeposited into the nanotubes. This versatile process yields reproducible tubular structures in ATO membranes, because of the conductive nature of crystallized TiO{sub 2}, yielding promising potential for nanotemplate applications. In this paper, we present a dye-sensitized solar cell constructed by employing such ATO films. It is observed that the reductive doping treatment can also enhance the solar cell’s short current density and fill factor, resulting in an improvedmore » energy conversion efficiency.« less

The Fission of Thorium with Alpha Particles

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

Newton, Amos S.

1948-04-15

The fission distribution of fission of thorium with alpha particle of average energy 37.5 Mev has been measured by the chemical method. The distribution found shows that the characteristic dip in the fission yield mass spectrum has been raised to within a factor of two of the peaks compared to a factor of 600 in slow neutron fission of U{sup 235}. The raise in the deip has caused a corresponding lowering in fission yield of these elements at the peaks. The cross section for fission of thorium with 37.5 Mev alphas was found to be about 0.6 barn, and themore » threshold for fission was found to be 23 to 24 Mev.« less

N* production from pp and p-barp collisions

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

Wu Jiajun; Cao Xu; Theoretical Physics Center for Science Facilities, CAS, Beijing 100049

2011-10-21

With an effective Lagrangian approach, we give a full analysis on the NN{yields}NN{pi}{pi} and pp{yields}pn{pi}{sup +} reactions for proton beam energy from 1 to 1.5 GeV. The results are very consistent with the experiment data from CELSIUS, KEK, COSY, and so on. Based on these results, we consider the N-barN{yields}N-barN{pi}{pi} and p-barp{yields}p-barn{pi}{sup +} for proton beam energy up to 4 GeV. Compare to the pp collisions, there are many benefits to study N* resonances in these two reactions. And for the high proton beam energy up to 15 GeV, we consider some new resonances with hidden charm which are definitelymore » beyond three constituent quarks model in the p-barp{yields}p-barpJ/{psi} and p-barp{yields}p-barp{eta}{sub c}, where there are very nice places to find these new N{sub cc}-bar*. The predicted results about p-barp collisions can be looked for at the forthcoming PANDA/FAIR experiments.« less

Predicted energy densitites for nickel-hydrogen and silver-hydrogen cells embodying metallic hydrides for hydrogen storage

NASA Technical Reports Server (NTRS)

Easter, R. W.

1974-01-01

Simplified design concepts were used to estimate gravimetric and volumetric energy densities for metal hydrogen battery cells for assessing the characteristics of cells containing metal hydrides as compared to gaseous storage cells, and for comparing nickel cathode and silver cathode systems. The silver cathode was found to yield superior energy densities in all cases considered. The inclusion of hydride forming materials yields cells with very high volumetric energy densities that also retain gravimetric energy densities nearly as high as those of gaseous storage cells.

Water Ice Radiolytic O2, H2, and H2O2 Yields for Any Projectile Species, Energy, or Temperature: A Model for Icy Astrophysical Bodies

NASA Astrophysics Data System (ADS)

Teolis, B. D.; Plainaki, C.; Cassidy, T. A.; Raut, U.

2017-10-01

O2, H2, and H2O2 radiolysis from water ice is pervasive on icy astrophysical bodies, but the lack of a self-consistent, quantitative model of the yields of these water products versus irradiation projectile species and energy has been an obstacle to estimating the radiolytic oxidant sources to the surfaces and exospheres of these objects. A major challenge is the wide variation of O2 radiolysis yields between laboratory experiments, ranging over 4 orders of magnitude from 5 × 10-7 to 5 × 10-3 molecules/eV for different particles and energies. We revisit decades of laboratory data to solve this long-standing puzzle, finding an inverse projectile range dependence in the O2 yields, due to preferential O2 formation from an 30 Å thick oxygenated surface layer. Highly penetrating projectile ions and electrons with ranges ≳30 Å are therefore less efficient at producing O2 than slow/heavy ions and low-energy electrons (≲ 400 eV) which deposit most energy near the surface. Unlike O2, the H2O2 yields from penetrating projectiles fall within a comparatively narrow range of (0.1-6) × 10-3 molecules/eV and do not depend on range, suggesting that H2O2 forms deep in the ice uniformly along the projectile track, e.g., by reactions of OH radicals. We develop an analytical model for O2, H2, and H2O2 yields from pure water ice for electrons and singly charged ions of any mass and energy and apply the model to estimate possible O2 source rates on several icy satellites. The yields are upper limits for icy bodies on which surface impurities may be present.

Breeding of D(-)-lactic acid high producing strain by low-energy ion implantation and preliminary analysis of related metabolism.

PubMed

Xu, Ting-Ting; Bai, Zhong-Zhong; Wang, Li-Juan; He, Bing-Fang

2010-01-01

The low-energy nitrogen ion beam implantation technique was used in the breeding of mutant D(-)-lactic-acid-producing strains. The wild strain Sporolactobacillus sp. DX12 was mutated by an N(+) ion beam with energy of 10keV and doses ranging from 0.4 x 10(15) to 6.60 x 10(15) ions/cm(2). Combined with an efficient screening method, an efficient mutant Y2-8 was selected after two times N(+) ion beam implantation. By using the mutant Y2-8, 121.6g/l of D-lactic acid was produced with the molar yields of 162.1% to the glucose. The yield of D-lactic acid by strain Y2-8 was 198.8% higher than the wild strain. Determination of anaerobic metabolism by Biolog MT2 was used to analyze the activities of the concerned enzymes in the lactic acid metabolic pathway. The results showed that the activities of the key enzymes responded on the substrates such as 6-phosphofructokinase, pyruvate kinase, and D-lactate dehydrogenase were considerably higher in the mutants than the wild strain. These might be affected by ion beam implantation.

Arc-evaporated carbon films: Optical properties and electron mean free paths

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

Arakawa, E.T.; Dolfini, S.M.; Ashley, J.C.

1985-06-15

The real and imaginary parts of the complex refractive index, n(..omega..) = n(..omega..)+ik(..omega..), of arc-evaporated carbon films have been obtained over the range of photon energies h..omega.. from 0.5 to 62.0 eV. Values of k(..omega..) obtained from transmission measurements in this energy range were combined with values of k(..omega..) from the literature in the infrared and soft-x-ray regions. A Kramers-Kronig analysis then yielded the values of n(..omega..). The density of the arc-evaporated carbon films was found to be 1.90 +- 0.05 g cm/sup -3/ by the ''sink-float'' method, and their thicknesses were determined optically. A sum-rule calculation yielded the effectivemore » numbers of valence and core electrons to be 4.2 and 1.8, respectively. The experimental values determined for n(..omega..) have been used to estimate values of the inelastic mean free path ..lambda..(E) for electrons of energy E from 200 to 3000 eV in amorphous carbon. Good agreement is found between ..lambda..(E) and experimentally determined values of electron attenuation length L(E) from the literature.« less

Lattice model theory of the equation of state covering the gas, liquid, and solid phases

NASA Technical Reports Server (NTRS)

Bonavito, N. L.; Tanaka, T.; Chan, E. M.; Horiguchi, T.; Foreman, J. C.

1975-01-01

The three stable states of matter and the corresponding phase transitions were obtained with a single model. Patterned after Lennard-Jones and Devonshires's theory, a simple cubic lattice model containing two fcc sublattices (alpha and beta) is adopted. The interatomic potential is taken to be the Lennard-Jones (6-12) potential. Employing the cluster variation method, the Weiss and the pair approximations on the lattice gas failed to give the correct phase diagrams. Hybrid approximations were devised to describe the lattice term in the free energy. A lattice vibration term corresponding to a free volume correction is included semi-phenomenologically. The combinations of the lattice part and the free volume part yield the three states and the proper phase diagrams. To determine the coexistence regions, the equalities of the pressure and Gibbs free energy per molecule of the coexisting phases were utilized. The ordered branch of the free energy gives rise to the solid phase while the disordered branch yields the gas and liquid phases. It is observed that the triple point and the critical point quantities, the phase diagrams and the coexistence regions plotted are in good agreement with the experimental values and graphs for argon.

SAAFEC: Predicting the Effect of Single Point Mutations on Protein Folding Free Energy Using a Knowledge-Modified MM/PBSA Approach.

PubMed

Getov, Ivan; Petukh, Marharyta; Alexov, Emil

2016-04-07

Folding free energy is an important biophysical characteristic of proteins that reflects the overall stability of the 3D structure of macromolecules. Changes in the amino acid sequence, naturally occurring or made in vitro, may affect the stability of the corresponding protein and thus could be associated with disease. Several approaches that predict the changes of the folding free energy caused by mutations have been proposed, but there is no method that is clearly superior to the others. The optimal goal is not only to accurately predict the folding free energy changes, but also to characterize the structural changes induced by mutations and the physical nature of the predicted folding free energy changes. Here we report a new method to predict the Single Amino Acid Folding free Energy Changes (SAAFEC) based on a knowledge-modified Molecular Mechanics Poisson-Boltzmann (MM/PBSA) approach. The method is comprised of two main components: a MM/PBSA component and a set of knowledge based terms delivered from a statistical study of the biophysical characteristics of proteins. The predictor utilizes a multiple linear regression model with weighted coefficients of various terms optimized against a set of experimental data. The aforementioned approach yields a correlation coefficient of 0.65 when benchmarked against 983 cases from 42 proteins in the ProTherm database. the webserver can be accessed via http://compbio.clemson.edu/SAAFEC/.

On the accuracy of the LSC-IVR approach for excitation energy transfer in molecular aggregates

NASA Astrophysics Data System (ADS)

Teh, Hung-Hsuan; Cheng, Yuan-Chung

2017-04-01

We investigate the applicability of the linearized semiclassical initial value representation (LSC-IVR) method to excitation energy transfer (EET) problems in molecular aggregates by simulating the EET dynamics of a dimer model in a wide range of parameter regime and comparing the results to those obtained from a numerically exact method. It is found that the LSC-IVR approach yields accurate population relaxation rates and decoherence rates in a broad parameter regime. However, the classical approximation imposed by the LSC-IVR method does not satisfy the detailed balance condition, generally leading to incorrect equilibrium populations. Based on this observation, we propose a post-processing algorithm to solve the long time equilibrium problem and demonstrate that this long-time correction method successfully removed the deviations from exact results for the LSC-IVR method in all of the regimes studied in this work. Finally, we apply the LSC-IVR method to simulate EET dynamics in the photosynthetic Fenna-Matthews-Olson complex system, demonstrating that the LSC-IVR method with long-time correction provides excellent description of coherent EET dynamics in this typical photosynthetic pigment-protein complex.

Formation of medical radioisotopes 111In, 117 m Sn, 124Sb, and 177Lu in photonuclear reactions

NASA Astrophysics Data System (ADS)

Danagulyan, A. S.; Hovhannisyan, G. H.; Bakhshiyan, T. M.; Avagyan, R. H.; Avetisyan, A. E.; Kerobyan, I. A.; Dallakyan, R. K.

2015-06-01

The possibility of the photonuclear production of radioisotopes 111In, 117 m Sn, 124Sb, and 177Lu is discussed. Reaction yields were measured by the gamma-activation method. The enriched tin isotopes 112, 118Sn and Te and HfO2 of natural isotopic composition were used as targets. The targets were irradiated at the linear electron accelerator of Alikhanian National Science Laboratory (Yerevan) at the energy of 40 MeV. The experimental results obtained in this way reveal that the yield and purity of radioisotopes 111In and 117 mSn are acceptable for their production via photonuclear reactions. Reactions proceeding on targets from Te and HfO2 of natural isotopic composition and leading to the formation of 124Sb and 177Lu have small yields and are hardly appropriate for the photoproduction of these radioisotopes even in the case of enriched targets.

Subcritical ethanol extraction of flavonoids from Moringa oleifera leaf and evaluation of antioxidant activity.

PubMed

Wang, Yongqiang; Gao, Yujie; Ding, Hui; Liu, Shejiang; Han, Xu; Gui, Jianzhou; Liu, Dan

2017-03-01

A large-scale process to extract flavonoids from Moringa oleifera leaf by subcritical ethanol was developed and HPLC-MS analysis was conducted to qualitatively identify the compounds in the extracts. To optimize the effects of process parameters on the yield of flavonoids, a Box-Behnken design combined with response surface methodology was conducted in the present work. The results indicated that the highest extraction yield of flavonoids by subcritical ethanol extraction could reach 2.60% using 70% ethanol at 126.6°C for 2.05h extraction. Under the optimized conditions, flavonoids yield was substantially improved by 26.7% compared with the traditional ethanol reflux method while the extraction time was only 2h, and obvious energy saving was observed. FRAP and DPPH assays showed that the extracts had strong antioxidant and free radical scavenging activities. Copyright © 2016 Elsevier Ltd. All rights reserved.

Application of a forest-simulation model to assess the energy yield and ecological impact of forest utilization for energy

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

Doyle, T W; Shugart, H H; West, D C

1981-01-01

This study examines the utilization and management of natural forest lands to meet growing wood-energy demands. An application of a forest simulation model is described for assessing energy returns and long-term ecological impacts of wood-energy harvesting under four general silvicultural practices. Results indicate that moderate energy yields could be expected from mild cutting operations which would significantly effect neither the commercial timber market nor the composition, structure, or diversity of these forests. Forest models can provide an effective tool for determining optimal management strategies that maximize energy returns, minimize environmental detriment, and complement existing land-use plans.

Which Density Functional Should Be Used to Describe Protonated Water Clusters?

PubMed

Shi, Ruili; Huang, Xiaoming; Su, Yan; Lu, Hai-Gang; Li, Si-Dian; Tang, Lingli; Zhao, Jijun

2017-04-27

Protonated water cluster is one of the most important hydrogen-bond network systems. Finding an appropriate DFT method to study the properties of protonated water clusters can substantially improve the economy in computational resources without sacrificing the accuracy compared to high-level methods. Using high-level MP2 and CCSD(T) methods as well as experimental results as benchmark, we systematically examined the effect of seven exchange-correlation GGA functionals (with BLYP, B3LYP, X3LYP, PBE0, PBE1W, M05-2X, and B97-D parametrizations) in describing the geometric parameters, interaction energies, dipole moments, and vibrational properties of protonated water clusters H + (H 2 O) 2-9,12 . The overall performance of all these functionals is acceptable, and each of them has its advantage in certain aspects. X3LYP is the best to describe the interaction energies, and PBE0 and M05-2X are also recommended to investigate interaction energies. PBE0 gives the best anharmonic frequencies, followed by PBE1W, B97-D and BLYP methods. PBE1W, B3LYP, B97-D, and X3LYP can yield better geometries. The capability of B97-D to distinguish the relative energies between isomers is the best among all the seven methods, followed by M05-2X and PBE0.

Improved conversion efficiency in dye-sensitized solar cells based on electrospun Al-doped ZnO nanofiber electrodes prepared by seed layer treatment

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

Yun Sining, E-mail: alexsyun1974@yahoo.com.c; Lim, Sangwoo

2011-02-15

The application of electrospun nanofibers in electronic devices is limited due to their poor adhesion to conductive substrates. To improve this, a seed layer (SD) is introduced on the FTO substrate before the deposition of the electrospun composite nanofibers. This facilitates the release of interfacial tensile stress during calcination and enhances the interfacial adhesion of the AZO nanofiber films with the FTO substrate. Dye-sensitized solar cells (DSSC) based on these AZO nanofiber photoelectrodes have been fabricated and investigated. An energy conversion efficiency ({eta}) of 0.54-0.55% has been obtained under irradiation of AM 1.5 simulated sunlight (100 mW/cm{sup 2}), indicating amore » massive improvement of {eta} in the AZO nanofiber film DSSCs after SD-treatment of the FTO substrate as compared to those with no treatment. The SD-treatment has been demonstrated to be a simple and facile method to solve the problem of poor adhesion between electrospun nanofibers and the conductive substrate. -- Graphical abstract: The poor adhesion between electrospun nanofibers and substrate is improved by a simple and facile seed layer (SD) treatment. The energy conversion efficiency of AZO nanofiber-based DSSCs has been greatly increased by SD-treatment of the FTO substrate. Display Omitted Research highlights: {yields} A simple and facile method (SD-treatment) has been demonstrated. {yields} The poor adhesion between electrospun nanofibers and substrate is improved by the SD-treatment. {yields} The {eta} of AZO nanofiber-based DSSCs has been greatly improved by SD-treatment of the FTO substrate.« less

Microhartree precision in density functional theory calculations

NASA Astrophysics Data System (ADS)

Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia

2018-04-01

To address ultimate precision in density functional theory calculations we employ the full-potential linearized augmented plane-wave + local-orbital (LAPW + lo) method and justify its usage as a benchmark method. LAPW + lo and two completely unrelated numerical approaches, the multiresolution analysis (MRA) and the linear combination of atomic orbitals, yield total energies of atoms with mean deviations of 0.9 and 0.2 μ Ha , respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of α iron we demonstrate the capability of LAPW + lo to reach μ Ha /atom precision also for periodic systems, which allows also for the distinction between the numerical precision and the accuracy of a given functional.

High-energy evolution to three loops

NASA Astrophysics Data System (ADS)

Caron-Huot, Simon; Herranen, Matti

2018-02-01

The Balitsky-Kovchegov equation describes the high-energy growth of gauge theory scattering amplitudes as well as nonlinear saturation effects which stop it. We obtain the three-loop corrections to the equation in planar N = 4 super Yang-Mills theory. Our method exploits a recently established equivalence with the physics of soft wide-angle radiation, so-called non-global logarithms, and thus yields at the same time the threeloop evolution equation for non-global logarithms. As a by-product of our analysis, we develop a Lorentz-covariant method to subtract infrared and collinear divergences in crosssection calculations in the planar limit. We compare our result in the linear regime with a recent prediction for the so-called Pomeron trajectory, and compare its collinear limit with predictions from the spectrum of twist-two operators.

Development and testing of a compartmentalized reaction network model for redox zones in contaminated aquifers

USGS Publications Warehouse

Abrams , Robert H.; Loague, Keith; Kent, Douglas B.

1998-01-01

The work reported here is the first part of a larger effort focused on efficient numerical simulation of redox zone development in contaminated aquifers. The sequential use of various electron acceptors, which is governed by the energy yield of each reaction, gives rise to redox zones. The large difference in energy yields between the various redox reactions leads to systems of equations that are extremely ill-conditioned. These equations are very difficult to solve, especially in the context of coupled fluid flow, solute transport, and geochemical simulations. We have developed a general, rational method to solve such systems where we focus on the dominant reactions, compartmentalizing them in a manner that is analogous to the redox zones that are often observed in the field. The compartmentalized approach allows us to easily solve a complex geochemical system as a function of time and energy yield, laying the foundation for our ongoing work in which we couple the reaction network, for the development of redox zones, to a model of subsurface fluid flow and solute transport. Our method (1) solves the numerical system without evoking a redox parameter, (2) improves the numerical stability of redox systems by choosing which compartment and thus which reaction network to use based upon the concentration ratios of key constituents, (3) simulates the development of redox zones as a function of time without the use of inhibition factors or switching functions, and (4) can reduce the number of transport equations that need to be solved in space and time. We show through the use of various model performance evaluation statistics that the appropriate compartment choice under different geochemical conditions leads to numerical solutions without significant error. The compartmentalized approach described here facilitates the next phase of this effort where we couple the redox zone reaction network to models of fluid flow and solute transport.

Cavitation in a metallic liquid: Homogeneous nucleation and growth of nanovoids

NASA Astrophysics Data System (ADS)

Cai, Y.; Wu, H. A.; Luo, S. N.

2014-06-01

Large-scale molecular dynamics (MD) simulations are performed to investigate homogeneous nucleation and growth of nanovoids during cavitation in liquid Cu. We characterize in detail the atomistic cavitation processes by following the temporal evolution of cavities or voids, analyze the nucleation behavior with the mean first-passage time (MFPT) and survival probability (SP) methods, and discuss the results against classical nucleation theory (CNT), the Tolman equation for surface energy, independent calculation of surface tension via integrating the stress profiles, the Johnson-Mehl-Avrami (JMA) growth law, and the power law for nucleus size distributions. Cavitation in this representative metallic liquid is a high energy barrier Poisson processes, and the steady-state nucleation rates obtained from statistical runs with the MFPT and SP methods are in agreement. The MFPT method also yields the critical nucleus size and the Zeldovich factor. Fitting with the Tolman's equation to the MD simulations yields the surface energy of a planar interface (˜0.9 J {m}^{-2}) and the Tolman length (0.4-0.5 Å), and those values are in accord with those from integrating the stress profiles of a planar interface. Independent CNT predictions of the nucleation rate (1033 - 34 s-1 m-3) and critical size (3-4 Å in radius) are in agreement with the MFPT and SP results. The JMA law can reasonably describe the nucleation and growth process. The size distribution of subcritical nuclei appears to follow a power law with an exponent decreasing with increasing tension owing to coupled nucleation and growth, and that of the supercritical nuclei becomes flattened during further stress relaxation due to void coalescence.

Cavitation in a metallic liquid: homogeneous nucleation and growth of nanovoids.

PubMed

Cai, Y; Wu, H A; Luo, S N

2014-06-07

Large-scale molecular dynamics (MD) simulations are performed to investigate homogeneous nucleation and growth of nanovoids during cavitation in liquid Cu. We characterize in detail the atomistic cavitation processes by following the temporal evolution of cavities or voids, analyze the nucleation behavior with the mean first-passage time (MFPT) and survival probability (SP) methods, and discuss the results against classical nucleation theory (CNT), the Tolman equation for surface energy, independent calculation of surface tension via integrating the stress profiles, the Johnson-Mehl-Avrami (JMA) growth law, and the power law for nucleus size distributions. Cavitation in this representative metallic liquid is a high energy barrier Poisson processes, and the steady-state nucleation rates obtained from statistical runs with the MFPT and SP methods are in agreement. The MFPT method also yields the critical nucleus size and the Zeldovich factor. Fitting with the Tolman's equation to the MD simulations yields the surface energy of a planar interface (~0.9 J m⁻²) and the Tolman length (0.4-0.5 Å), and those values are in accord with those from integrating the stress profiles of a planar interface. Independent CNT predictions of the nucleation rate (10(33 - 34) s(-1) m(-3)) and critical size (3-4 Å in radius) are in agreement with the MFPT and SP results. The JMA law can reasonably describe the nucleation and growth process. The size distribution of subcritical nuclei appears to follow a power law with an exponent decreasing with increasing tension owing to coupled nucleation and growth, and that of the supercritical nuclei becomes flattened during further stress relaxation due to void coalescence.

Re-Visiting the Electronic Energy Map of the Copper Dimer by Double-Resonant Four-Wave Mixing

NASA Astrophysics Data System (ADS)

Visser, Bradley; Bornhauser, Peter; Beck, Martin; Knopp, Gregor; Marquardt, Roberto; Gourlaouen, Christophe; van Bokhoven, Jeroen A.; Radi, Peter

2017-06-01

The copper dimer is one of the most studied transition metal (TM) diatomics due to its alkali-metal like electronic shell structure, strongly bound ground state and chemical reactivity. The high electronic promotion energy in the copper atom yields numerous low-lying electronic states compared to TM dimers with d)-hole electronic configurations. Thus, through extensive study the excited electronic structure of Cu_2 is relatively well known, however in practice few excited states have been investigated with rotational resolution or even assigned term symbols or dissociation limits. The spectroscopic methods that have been used to investigate the copper dimer until now have not possessed sufficient spectral selectivity, which has complicated the analysis of the often overlapping transitions. Resonant four-wave mixing is a non-linear absorption based spectroscopic method. In favorable cases, the two-color version (TC-RFWM) enables purely optical mass selective spectral measurements in a mixed molecular beam. Additionally, by labelling individual rotational levels in the common intermediate state the spectra are dramatically simplified. In this work, we report on the rotationally resolved characterization of low-lying electronic states of dicopper. Several term symbols have been assigned unambiguously. De-perturbation studies performed shed light on the complex electronic structure of the molecule. Furthermore, a new low-lying electronic state of Cu_2 is discovered and has important implications for the high-level theoretical structure calculations performed in parallel. In fact, the ab initio methods applied yield relative energies among the electronic levels that are almost quantitative and allow assignment of the newly observed state that is governed by spin-orbit interacting levels.

Biomass Yield and Carbohydrate Composition in Sugarcane and Energy Cane

USDA-ARS?s Scientific Manuscript database

Sugarcane and energy cane are important crops for sugar and bio-ethanol production. A better understanding their carbohydrate composition and concentrations in addition to biomass yields can improve knowledge in biomass processing and utilization. There were two objectives for this study. The first ...

Development of High Yield Feedstocks and Biomass Conversion Technology for Renewable Energy

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

Hashimoto, Andrew G.; Crow, Susan; DeBeryshe, Barbara

2015-04-09

This project had two main goals. The first goal was to evaluate several high yielding tropical perennial grasses as feedstock for biofuel production, and to characterize the feedstock for compatible biofuel production systems. The second goal was to assess the integration of renewable energy systems for Hawaii. The project focused on high-yield grasses (napiergrass, energycane, sweet sorghum, and sugarcane). Field plots were established to evaluate the effects of elevation (30, 300 and 900 meters above sea level) and irrigation (50%, 75% and 100% of sugarcane plantation practice) on energy crop yields and input. The test plots were extensive monitored including:more » hydrologic studies to measure crop water use and losses through seepage and evapotranspiration; changes in soil carbon stock; greenhouse gas flux (CO 2, CH 4, and N 2O) from the soil surface; and root morphology, biomass, and turnover. Results showed significant effects of environment on crop yields. In general, crop yields decrease as the elevation increased, being more pronounced for sweet sorghum and energycane than napiergrass. Also energy crop yields were higher with increased irrigation levels, being most pronounced with energycane and less so with sweet sorghum. Daylight length greatly affected sweet sorghum growth and yields. One of the energy crops (napiergrass) was harvested at different ages (2, 4, 6, and 8 months) to assess the changes in feedstock characteristics with age and potential to generate co-products. Although there was greater potential for co-products from younger feedstock, the increased production was not sufficient to offset the additional cost of harvesting multiple times per year. The feedstocks were also characterized to assess their compatibility with biochemical and thermochemical conversion processes. The project objectives are being continued through additional support from the Office of Naval Research, and the Biomass Research and Development Initiative. Renewable energy assessments included: biomass feedstocks currently being produced by Hawaiian Commercial & Sugar Co., and possibilities of producing methane from agricultural and livestock wastes and the potential of photovoltaic systems for irrigation pumping at HC&S. Finally, the impact of a micro-hydroelectric system on a small-farm economics and the local community was assessed.« less

A Simple Model to Quantify Radiolytic Production following Electron Emission from Heavy-Atom Nanoparticles Irradiated in Liquid Suspensions.

PubMed

Wardlow, Nathan; Polin, Chris; Villagomez-Bernabe, Balder; Currell, Fred

2015-11-01

We present a simple model for a component of the radiolytic production of any chemical species due to electron emission from irradiated nanoparticles (NPs) in a liquid environment, provided the expression for the G value for product formation is known and is reasonably well characterized by a linear dependence on beam energy. This model takes nanoparticle size, composition, density and a number of other readily available parameters (such as X-ray and electron attenuation data) as inputs and therefore allows for the ready determination of this contribution. Several approximations are used, thus this model provides an upper limit to the yield of chemical species due to electron emission, rather than a distinct value, and this upper limit is compared with experimental results. After the general model is developed we provide details of its application to the generation of HO• through irradiation of gold nanoparticles (AuNPs), a potentially important process in nanoparticle-based enhancement of radiotherapy. This model has been constructed with the intention of making it accessible to other researchers who wish to estimate chemical yields through this process, and is shown to be applicable to NPs of single elements and mixtures. The model can be applied without the need to develop additional skills (such as using a Monte Carlo toolkit), providing a fast and straightforward method of estimating chemical yields. A simple framework for determining the HO• yield for different NP sizes at constant NP concentration and initial photon energy is also presented.

Correlation of Non-proportionality and Scintillation Properties with Cerium Concentration in YAlO 3:Ce

DOE PAGES

Donnald, Samuel B.; Williams, Richard; Melcher, Charles L.; ...

2018-04-19

Cerium doped YAlO3 (YAP:Ce) is an interesting oxide scintillator in that it exhibits a wider range of light yield non-proportionality on a sample-to-sample basis than most other well-known oxide scintillators. In general, most oxide materials, such as BGO and LSO:Ce, are thought to have an intrinsic proportional response that is nearly constant between samples and independent of growth conditions. Since light yield nonproportionality is responsible for degrading the achievable energy resolution of all known scintillators, it is important to understand what contributes to the behavior. In this study, in an attempt to understand if the phenomenon can be affected bymore » growth parameters or by other means, seven samples of YAP:Ce were collected from various sources, and eight samples were grown inhouse using the Czochralski method. Based on optical and scintillation measurement as well as direct measurement of the cerium concentration, it was determined that the light yield proportionality in YAlO3:Ce is strongly related to the cerium concentration. Samples that were found to have a higher relative cerium concentration displayed a more proportional light yield response. In addition, it was determined that samples with a higher cerium concentration also exhibit a faster decay time and an enhanced energy resolution when compared to samples with less cerium. Finally, it was also determined that growth in a reducing atmosphere can effectively suppress a parasitic optical absorption band.« less

Correlation of Non-proportionality and Scintillation Properties with Cerium Concentration in YAlO 3:Ce

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

Donnald, Samuel B.; Williams, Richard; Melcher, Charles L.

Cerium doped YAlO3 (YAP:Ce) is an interesting oxide scintillator in that it exhibits a wider range of light yield non-proportionality on a sample-to-sample basis than most other well-known oxide scintillators. In general, most oxide materials, such as BGO and LSO:Ce, are thought to have an intrinsic proportional response that is nearly constant between samples and independent of growth conditions. Since light yield nonproportionality is responsible for degrading the achievable energy resolution of all known scintillators, it is important to understand what contributes to the behavior. In this study, in an attempt to understand if the phenomenon can be affected bymore » growth parameters or by other means, seven samples of YAP:Ce were collected from various sources, and eight samples were grown inhouse using the Czochralski method. Based on optical and scintillation measurement as well as direct measurement of the cerium concentration, it was determined that the light yield proportionality in YAlO3:Ce is strongly related to the cerium concentration. Samples that were found to have a higher relative cerium concentration displayed a more proportional light yield response. In addition, it was determined that samples with a higher cerium concentration also exhibit a faster decay time and an enhanced energy resolution when compared to samples with less cerium. Finally, it was also determined that growth in a reducing atmosphere can effectively suppress a parasitic optical absorption band.« less

Energy of charged states in the acetanilide crystal: trapping of charge-transfer states at vacancies as a possible mechanism for optical damage.

PubMed

Tsiaousis, D; Munn, R W

2004-04-15

Calculations for the acetanilide crystal yield the effective polarizability (16.6 A(3)), local electric field tensor, effective dipole moment (5.41 D), and dipole-dipole energy (-12.8 kJ/mol). Fourier-transform techniques are used to calculate the polarization energy P for a single charge in the perfect crystal (-1.16 eV); the charge-dipole energy W(D) is zero if the crystal carries no bulk dipole moment. Polarization energies for charge-transfer (CT) pairs combine with the Coulomb energy E(C) to give the screened Coulomb energy E(scr); screening is nearly isotropic, with E(scr) approximately E(C)/2.7. For CT pairs W(D) reduces to a term deltaW(D) arising from the interaction of the charge on each ion with the change in dipole moment on the other ion relative to the neutral molecule. The dipole moments calculated by density-functional theory methods with the B3LYP functional at the 6-311++G(**) level are 3.62 D for the neutral molecule, changing to 7.13 D and 4.38 D for the anion and cation, relative to the center of mass. Because of the large change in the anion, deltaW(D) reaches -0.9 eV and modifies the sequence of CT energies markedly from that of E(scr), giving the lowest two CT pairs at -1.98 eV and -1.41 eV. The changes in P and W(D) near a vacancy are calculated; W(D) changes for the individual charges because the vacancy removes a dipole moment and modifies the crystal dielectric response, but deltaW(D) and E(C) do not change. A vacancy yields a positive change DeltaP that scatters a charge or CT pair, but the change DeltaW(D) can be negative and large enough to outweigh DeltaP, yielding traps with depths that can exceed 150 meV for single charges and for CT pairs. Divacancies yield traps with depths nearly equal to the sum of those produced by the separate vacancies and so they can exceed 300 meV. These results are consistent with a mechanism of optical damage in which vacancies trap optically generated CT pairs that recombine and release energy; this can disrupt the lattice around the vacancy, thereby favoring trapping and recombination of CT pairs generated by subsequent photon absorption, leading to further lattice disruption. Revisions to previous calculations on trapping of CT pairs in anthracene are reported. (c) 2004 American Institute of Physics.

Studies of Neutron-Induced Fission of 235U, 238U, and 239Pu

NASA Astrophysics Data System (ADS)

Duke, Dana; TKE Team

2014-09-01

A Frisch-gridded ionization chamber and the double energy (2E) analysis method were used to study mass yield distributions and average total kinetic energy (TKE) release from neutron-induced fission of 235U, 238U, and 239Pu. Despite decades of fission research, little or no TKE data exist for high incident neutron energies. Additional average TKE information at incident neutron energies relevant to defense- and energy-related applications will provide a valuable observable for benchmarking simulations. The data can also be used as inputs in theoretical fission models. The Los Alamos Neutron Science Center-Weapons Neutron Research (LANSCE - WNR) provides a neutron beam from thermal to hundreds of MeV, well-suited for filling in the gaps in existing data and exploring fission behavior in the fast neutron region. The results of the studies on 238U, 235U, and 239Pu will be presented. LA-UR-14-24921.

Piezoelectric ribbons printed onto rubber for flexible energy conversion.

PubMed

Qi, Yi; Jafferis, Noah T; Lyons, Kenneth; Lee, Christine M; Ahmad, Habib; McAlpine, Michael C

2010-02-10

The development of a method for integrating highly efficient energy conversion materials onto stretchable, biocompatible rubbers could yield breakthroughs in implantable or wearable energy harvesting systems. Being electromechanically coupled, piezoelectric crystals represent a particularly interesting subset of smart materials that function as sensors/actuators, bioMEMS devices, and energy converters. Yet, the crystallization of these materials generally requires high temperatures for maximally efficient performance, rendering them incompatible with temperature-sensitive plastics and rubbers. Here, we overcome these limitations by presenting a scalable and parallel process for transferring crystalline piezoelectric nanothick ribbons of lead zirconate titanate from host substrates onto flexible rubbers over macroscopic areas. Fundamental characterization of the ribbons by piezo-force microscopy indicates that their electromechanical energy conversion metrics are among the highest reported on a flexible medium. The excellent performance of the piezo-ribbon assemblies coupled with stretchable, biocompatible rubber may enable a host of exciting avenues in fundamental research and novel applications.

Accuracy Test of the OPLS-AA Force Field for Calculating Free Energies of Mixing and Comparison with PAC-MAC

PubMed Central

2017-01-01

We have calculated the excess free energy of mixing of 1053 binary mixtures with the OPLS-AA force field using two different methods: thermodynamic integration (TI) of molecular dynamics simulations and the Pair Configuration to Molecular Activity Coefficient (PAC-MAC) method. PAC-MAC is a force field based quasi-chemical method for predicting miscibility properties of various binary mixtures. The TI calculations yield a root mean squared error (RMSE) compared to experimental data of 0.132 kBT (0.37 kJ/mol). PAC-MAC shows a RMSE of 0.151 kBT with a calculation speed being potentially 1.0 × 104 times greater than TI. OPLS-AA force field parameters are optimized using PAC-MAC based on vapor–liquid equilibrium data, instead of enthalpies of vaporization or densities. The RMSE of PAC-MAC is reduced to 0.099 kBT by optimizing 50 force field parameters. The resulting OPLS-PM force field has a comparable accuracy as the OPLS-AA force field in the calculation of mixing free energies using TI. PMID:28418655

New approach to description of (d,xn) spectra at energies below 50 MeV in Monte Carlo simulation by intra-nuclear cascade code with Distorted Wave Born Approximation

NASA Astrophysics Data System (ADS)

Hashimoto, S.; Iwamoto, Y.; Sato, T.; Niita, K.; Boudard, A.; Cugnon, J.; David, J.-C.; Leray, S.; Mancusi, D.

2014-08-01

A new approach to describing neutron spectra of deuteron-induced reactions in the Monte Carlo simulation for particle transport has been developed by combining the Intra-Nuclear Cascade of Liège (INCL) and the Distorted Wave Born Approximation (DWBA) calculation. We incorporated this combined method into the Particle and Heavy Ion Transport code System (PHITS) and applied it to estimate (d,xn) spectra on natLi, 9Be, and natC targets at incident energies ranging from 10 to 40 MeV. Double differential cross sections obtained by INCL and DWBA successfully reproduced broad peaks and discrete peaks, respectively, at the same energies as those observed in experimental data. Furthermore, an excellent agreement was observed between experimental data and PHITS-derived results using the combined method in thick target neutron yields over a wide range of neutron emission angles in the reactions. We also applied the new method to estimate (d,xp) spectra in the reactions, and discussed the validity for the proton emission spectra.

Exploring the free-energy landscape of a short peptide using an average force

NASA Astrophysics Data System (ADS)

Chipot, Christophe; Hénin, Jérôme

2005-12-01

The reversible folding of deca-alanine is chosen as a test case for characterizing a method that uses an adaptive biasing force (ABF) to escape from the minima and overcome the barriers of the free-energy landscape. This approach relies on the continuous estimation of a biasing force that yields a Hamiltonian in which no average force is exerted along the ordering parameter ξ. Optimizing the parameters that control how the ABF is applied, the method is shown to be extremely effective when a nonequivocal ordering parameter can be defined to explore the folding pathway of the peptide. Starting from a β-turn motif and restraining ξ to a region of the conformational space that extends from the α-helical state to an ensemble of extended structures, the ABF scheme is successful in folding the peptide chain into a compact α helix. Sampling of this conformation is, however, marginal when the range of ξ values embraces arrangements of greater compactness, hence demonstrating the inherent limitations of free-energy methods when ambiguous ordering parameters are utilized.

Relationships between human thirst, hunger, drinking, and feeding

PubMed Central

McKiernan, Fiona; Houchins, Jenny A.; Mattes, Richard D.

2008-01-01

There is a widely held view that hunger prompts feeding to ensure energy needs are met, while thirst cues drinking to address hydration requirements. However, recent changes in the nature of the food supply and eating patterns have raised questions about the functionality of these relationships with respect to maintaining energy balance. The increasing consumption of energy-yielding beverages and foods with diluted energy density, through the use of ingredients such as high intensity sweeteners and fat replacers, pose new challenges to presumed homeostatic energy regulatory mechanisms. This review draws on findings from a recent observational study and other published evidence to explore whether shifts of food composition and use patterns may be disrupting relationships between thirst, hunger, drinking, and eating resulting in positive energy balance (e.g., drinking low satiety, energy-yielding beverages in response to hunger). The observational study entailed collecting hourly appetitive ratings and dietary recalls from 50 adults for seven consecutive days. These data reveal a clear bimodal daily hunger pattern whereas thirst is stronger and more stable throughout the day. Further, approximately 75% of fluid intake occurs peri-prandially, with the majority derived from energy-yielding beverages. While there is published evidence that drinking is responsive to feeding, support for the view that drinking is the more tightly regulated behavior is stronger. Our data indicates that, due to a number of plausible factors, neither absolute values nor changes of hunger or thirst are strong predictors of energy intake. However, it is proposed that stable, high thirst facilitates drinking, and with the increased availability and use of energy-yielding beverages that have low satiety properties, this can promote positive energy balance. There are marked individual differences in mean daily hunger and thirst ratings with unknown implications for energy balance. PMID:18499200

Impacts of variability in cellulosic biomass yields on energy security.

PubMed

Mullins, Kimberley A; Matthews, H Scott; Griffin, W Michael; Anex, Robert

2014-07-01

The practice of modeling biomass yields on the basis of deterministic point values aggregated over space and time obscures important risks associated with large-scale biofuel use, particularly risks related to drought-induced yield reductions that may become increasingly frequent under a changing climate. Using switchgrass as a case study, this work quantifies the variability in expected yields over time and space through switchgrass growth modeling under historical and simulated future weather. The predicted switchgrass yields across the United States range from about 12 to 19 Mg/ha, and the 80% confidence intervals range from 20 to 60% of the mean. Average yields are predicted to decrease with increased temperatures and weather variability induced by climate change. Feedstock yield variability needs to be a central part of modeling to ensure that policy makers acknowledge risks to energy supplies and develop strategies or contingency plans that mitigate those risks.

Mesoscale Science with High Energy X-ray Diffraction Microscopy at the Advanced Photon Source

NASA Astrophysics Data System (ADS)

Suter, Robert

2014-03-01

Spatially resolved diffraction of monochromatic high energy (> 50 keV) x-rays is used to map microstructural quantities inside of bulk polycrystalline materials. The non-destructive nature of High Energy Diffraction Microscopy (HEDM) measurements allows tracking of responses as samples undergo thermo-mechanical or other treatments. Volumes of the order of a cubic millimeter are probed with micron scale spatial resolution. Data sets allow direct comparisons to computational models of responses that frequently involve long-ranged, multi-grain interactions; such direct comparisons have only become possible with the development of HEDM and other high energy x-ray methods. Near-field measurements map the crystallographic orientation field within and between grains using a computational reconstruction method that simulates the experimental geometry and matches orientations in micron sized volume elements to experimental data containing projected grain images in large numbers of Bragg peaks. Far-field measurements yield elastic strain tensors through indexing schemes that sort observed diffraction peaks into sets associated with individual crystals and detect small radial motions in large numbers of such peaks. Combined measurements, facilitated by a new end station hutch at Advanced Photon Source beamline 1-ID, are mutually beneficial and result in accelerated data reduction. Further, absorption tomography yields density contrast that locates secondary phases, void clusters, and cracks, and tracks sample shape during deformation. A collaboration led by the Air Force Research Laboratory and including the Advanced Photon Source, Lawrence Livermore National Laboratory, Carnegie Mellon University, Petra-III, and Cornell University and CHESS is developing software and hardware for combined measurements. Examples of these capabilities include tracking of grain boundary migrations during thermal annealing, tensile deformation of zirconium, and combined measurements of nickel superalloys and a titanium alloy under tensile forces. Work supported by NSF grant DMR-1105173

A compact proton spectrometer for measurement of the absolute DD proton spectrum from which yield and ρR are determined in thin-shell inertial-confinement-fusion implosions.

PubMed

Rosenberg, M J; Zylstra, A B; Frenje, J A; Rinderknecht, H G; Johnson, M Gatu; Waugh, C J; Séguin, F H; Sio, H; Sinenian, N; Li, C K; Petrasso, R D; Glebov, V Yu; Hohenberger, M; Stoeckl, C; Sangster, T C; Yeamans, C B; LePape, S; Mackinnon, A J; Bionta, R M; Talison, B; Casey, D T; Landen, O L; Moran, M J; Zacharias, R A; Kilkenny, J D; Nikroo, A

2014-10-01

A compact, step range filter proton spectrometer has been developed for the measurement of the absolute DD proton spectrum, from which yield and areal density (ρR) are inferred for deuterium-filled thin-shell inertial confinement fusion implosions. This spectrometer, which is based on tantalum step-range filters, is sensitive to protons in the energy range 1-9 MeV and can be used to measure proton spectra at mean energies of ∼1-3 MeV. It has been developed and implemented using a linear accelerator and applied to experiments at the OMEGA laser facility and the National Ignition Facility (NIF). Modeling of the proton slowing in the filters is necessary to construct the spectrum, and the yield and energy uncertainties are ±<10% in yield and ±120 keV, respectively. This spectrometer can be used for in situ calibration of DD-neutron yield diagnostics at the NIF.