Investigating Hydrophilic Pores in Model Lipid Bilayers Using Molecular Simulations: Correlating Bilayer Properties with Pore-Formation Thermodynamics.

PubMed

Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep

2015-06-23

Cell-penetrating and antimicrobial peptides show a remarkable ability to translocate across physiological membranes. Along with factors such as electric-potential-induced perturbations of membrane structure and surface tension effects, experiments invoke porelike membrane configurations during the solute transfer process into vesicles and cells. The initiation and formation of pores are associated with a nontrivial free-energy cost, thus necessitating a consideration of the factors associated with pore formation and the attendant free energies. Because of experimental and modeling challenges related to the long time scales of the translocation process, we use umbrella sampling molecular dynamics simulations with a lipid-density-based order parameter to investigate membrane-pore-formation free energy employing Martini coarse-grained models. We investigate structure and thermodynamic features of the pore in 18 lipids spanning a range of headgroups, charge states, acyl chain lengths, and saturation. We probe the dependence of pore-formation barriers on the area per lipid, lipid bilayer thickness, and membrane bending rigidities in three different lipid classes. The pore-formation free energy in pure bilayers and peptide translocating scenarios are significantly coupled with bilayer thickness. Thicker bilayers require more reversible work to create pores. The pore-formation free energy is higher in peptide-lipid systems than in peptide-free lipid systems due to penalties to maintain the solvation of charged hydrophilic solutes within the membrane environment.

Cumulative approaches to track formation under swift heavy ion (SHI) irradiation: Phenomenological correlation with formation energies of Frenkel pairs

NASA Astrophysics Data System (ADS)

Crespillo, M. L.; Agulló-López, F.; Zucchiatti, A.

2017-03-01

An extensive survey for the formation energies of Frenkel pairs, as representative candidates for radiation-induced point defects, is presented and discussed in relation to the cumulative mechanisms (CM) of track formation in dielectric materials under swift heavy ion (SHI) irradiation. These mechanisms rely on the generation and accumulation of point defects during irradiation followed by collapse of the lattice once a threshold defect concentration is reached. The physical basis of those approaches has been discussed by Fecht as a defect-assisted transition to an amorphous phase. Although a first quantitative analysis of the CM model was previously performed for LiNbO3 crystals, we have, here, adopted a broader phenomenological approach. It explores the correlation between track formation thresholds and the energies for Frenkel pair formation for a broad range of materials. It is concluded that the threshold stopping powers can be roughly scaled with the energies required to generate a critical Frenkel pair concentration in the order of a few percent of the total atomic content. Finally, a comparison with the predictions of the thermal spike model is discussed within the analytical Szenes approximation.

Dissociative electron attachment to the radiosensitizing chemotherapeutic agent hydroxyurea

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

Huber, S. E.; Tanzer, K.; Denifl, S.

Dissociative electron attachment to hydroxyurea was studied in the gas phase for electron energies ranging from zero to 9 eV in order to probe its radiosensitizing capabilities. The experiments were carried out using a hemispherical electron monochromator coupled with a quadrupole mass spectrometer. Diversified fragmentation of hydroxyurea was observed upon low energy electron attachment and here we highlight the major dissociation channels. Moreover, thermodynamic thresholds for various fragmentation reactions are reported to support the discussion of the experimental findings. The dominant dissociation channel, which was observed over a broad range of energies, is associated with formation of NCO{sup −}, water,more » and the amidogen (NH{sub 2}) radical. The second and third most dominant dissociation channels are associated with formation of NCNH{sup −} and NHCONH{sub 2}{sup −}, respectively, which are both directly related to formation of the highly reactive hydroxyl radical. Other ions observed with significant abundance in the mass spectra were NH{sub 2}{sup −}/O{sup −}, OH{sup −}, CN{sup −}, HNOH{sup −}, NCONH{sub 2}{sup −}, and ONHCONH{sub 2}{sup −}.« less

Electronic Characterization of Defects in Narrow Gap Semiconductors-Comparison of Electronic Energy Levels and Formation Energies in Mercury Cadmium Telluride, Mercury Zinc Telluride, and Mercury Zinc Selenide

NASA Technical Reports Server (NTRS)

Patterson, James D.

1996-01-01

We have used a Green's function technique to calculate the energy levels and formation energy of deep defects in the narrow gap semiconductors mercury cadmium telluride (MCT), mercury zinc telluride (MZT) and mercury zinc selenide (MZS). The formation energy is calculated from the difference between the total energy with an impurity cluster and the total energy for the perfect crystal. Substitutional (including antisite), interstitial (self and foreign), and vacancy deep defects are considered. Relaxation effects are calculated (with molecular dynamics). By use of a pseudopotential, we generalize the ideal vacancy model so as to be able to consider relaxation for vacancies. Different charge states are considered and the charged state energy shift (as computed by a modified Haldane-Anderson model) can be twice that due to relaxation. Different charged states for vacancies were not calculated to have much effect on the formation energy. For all cases we find deep defects in the energy gap only for cation site s-like orbitals or anion site p-like orbitals, and for the substitutional case only the latter are appreciably effected by relaxation. For most cases for MCT, MZT, MZS, we consider x (the concentration of Cd or Zn) in the range appropriate for a band gap of 0.1 eV. For defect energy levels, the absolute accuracy of our results is limited, but the precision is good, and hence chemical trends are accurately predicted. For the same reason, defect formation energies are more accurately predicted than energy level position. We attempt, in Appendix B, to calculate vacancy formation energies using relatively simple chemical bonding ideas due to Harrison. However, these results are only marginally accurate for estimating vacancy binding energies. Appendix C lists all written reports and publications produced for the grant. We include abstracts and a complete paper that summarizes our work which is not yet available.

Reactions in 1,1,1-trifluoroacetone triggered by low energy electrons (0-10 eV): from simple bond cleavages to complex unimolecular reactions.

PubMed

Illenberger, Eugen; Meinke, Martina C

2014-08-21

The impact of low energy electrons (0-10 eV) to 1,1,1-trifluoroacetone yields a variety of fragment anions which are formed via dissociative electron attachment (DEA) through three pronounced resonances located at 0.8 eV, near 4 eV, and in the energy range 8-9 eV. The fragment ions arise from different reactions ranging from the direct cleavage of one single or double bond (formation of F(-), CF3(-), O(-), (M-H)(-), and M-F)(-)) to remarkably complex unimolecular reactions associated with substantial geometric and electronic rearrangement in the transitory intermediate (formation of OH(-), FHF(-), (M-HF)(-), CCH(-), and HCCO(-). The ion CCH(-), for example, is formed by an excision of unit from the target molecule through the concerted cleavage of four bonds and recombination to H2O within the neutral component of the reaction.

VUV Dissociative Photoionization of Quinoline in the 7-26 eV Photon Energy Range

NASA Astrophysics Data System (ADS)

Leach, Sydney; Jochims, Hans-Werner; Baumgärtel, Helmut; Champion, Norbert

2018-05-01

The dissociative photoionization of quinoline was studied by photoionization mass spectrometry and ion yield measurements over a synchrotron photon excitation energy range 7-26 eV. The ionic and neutral products were identified with the aid of thermochemical calculations that, in some cases, led to deeper understanding of photodissociation pathways and the determination of upper limits of heats of formation of ionic and neutral dissociation products. A detailed comparison between the 20 eV photon excitation and 70 eV electron impact mass spectra, coupled with estimation of thermochemical appearance energies, leads to assignment of the dissociative ionization cation and neutral products for each detected ion. Reaction schemes for formation of these products are proposed in a number of cases. Ion intensities in the photon and electron impact mass spectra were used to consider extending a rule of charge retention in simple bond cleavage to more complex cases of dissociative ionization.

Hydrogen Recombination and Dimer Formation on Graphite from Ab Initio Molecular Dynamics Simulations.

PubMed

Casolo, S; Tantardini, G F; Martinazzo, R

2016-07-14

We studied Eley-Rideal molecular hydrogen formation on graphite using ab initio molecular dynamics, in the energy range relevant for the chemistry of the interstellar medium and for terrestrial experiments employing cold plasma (0.02-1 eV). We found substantial projectile steering effects that prevent dimer formation at low energies, thereby ruling out any catalytic synthetic pathways that form hydrogen molecules. Ortho and para dimers do form efficiently thanks to preferential sticking, but only at energies that are too high to be relevant for the chemistry of the interstellar medium. Computed reaction cross sections and ro-vibrational product populations are in good agreement with available experimental data and capable of generating adsorbate configurations similar to those observed with scanning tunneling microscopy techniques.

Investigating Hydrophilic Pores in Model Lipid Bilayers using Molecular Simulations: Correlating Bilayer Properties with Pore Formation Thermodynamics

PubMed Central

Hu, Yuan; Sinha, Sudipta Kumar

2015-01-01

Cell-penetrating and antimicrobial peptides show remarkable ability to translocate across physiological membranes. Along with factors such as electric potential induced-perturbations of membrane structure and surface tension effects, experiments invoke pore-like membrane configurations during the solute transfer process into vesicles and cells. The initiation and formation of pores are associated with a non-trivial free energy cost, thus necessitating consideration of the factors associated with pore formation and attendant free energetics. Due to experimental and modeling challenges related to the long timescales of the translocation process, we use umbrella-sampling molecular dynamics simulations with a lipid-density based order parameter to investigate membrane pore-formation free energy employing Martini coarse-grained models. We investigate structure and thermodynamic features of the pore in 18 lipids spanning a range of head-groups, charge states, acyl chain lengths and saturation. We probe the dependence of pore-formation barriers on area per lipid, lipid bilayer thickness, membrane bending rigidities in three different lipid classes. The pore formation free energy in pure bilayers and peptide translocating scenarios are significantly coupled with bilayer thickness. Thicker bilayers require more reversible work to create pores. Pore formation free energy is higher in peptide-lipid systems relative to the peptide-free lipid systems due to penalties to maintain solvation of charged hydrophilic solutes within the membrane environment. PMID:25614183

Survey of ion plating sources

NASA Technical Reports Server (NTRS)

Spalvins, T.

1979-01-01

Ion plating is a plasma deposition technique where ions of the gas and the evaporant have a decisive role in the formation of a coating in terms of adherence, coherence, and morphological growth. The range of materials that can be ion plated is predominantly determined by the selection of the evaporation source. Based on the type of evaporation source, gaseous media and mode of transport, the following will be discussed: resistance, electron beam sputtering, reactive and ion beam evaporation. Ionization efficiencies and ion energies in the glow discharge determine the percentage of atoms which are ionized under typical ion plating conditions. The plating flux consists of a small number of energetic ions and a large number of energetic neutrals. The energy distribution ranges from thermal energies up to a maximum energy of the discharge. The various reaction mechanisms which contribute to the exceptionally strong adherence - formation of a graded substrate/coating interface are not fully understood, however the controlling factors are evaluated. The influence of process variables on the nucleation and growth characteristics are illustrated in terms of morphological changes which affect the mechanical and tribological properties of the coating.

An empirical potential for simulating vacancy clusters in tungsten.

PubMed

Mason, D R; Nguyen-Manh, D; Becquart, C S

2017-12-20

We present an empirical interatomic potential for tungsten, particularly well suited for simulations of vacancy-type defects. We compare energies and structures of vacancy clusters generated with the empirical potential with an extensive new database of values computed using density functional theory, and show that the new potential predicts low-energy defect structures and formation energies with high accuracy. A significant difference to other popular embedded-atom empirical potentials for tungsten is the correct prediction of surface energies. Interstitial properties and short-range pairwise behaviour remain similar to the Ackford-Thetford potential on which it is based, making this potential well-suited to simulations of microstructural evolution following irradiation damage cascades. Using atomistic kinetic Monte Carlo simulations, we predict vacancy cluster dissociation in the range 1100-1300 K, the temperature range generally associated with stage IV recovery.

Autonomous Formation Flight

NASA Technical Reports Server (NTRS)

Schkolnik, Gerard S.; Cobleigh, Brent

2004-01-01

NASA's Strategic Plan for the Aerospace Technology Enterprise includes ambitious objectives focused on affordable air travel, reduced emissions, and expanded aviation-system capacity. NASA Dryden Flight Research Center, in cooperation with NASA Ames Research Center, the Boeing Company, and the University of California, Los Angeles, has embarked on an autonomous-formation-flight project that promises to make significant strides towards these goals. For millions of years, birds have taken advantage of the aerodynamic benefit of flying in formation. The traditional "V" formation flown by many species of birds (including gulls, pelicans, and geese) enables each of the trailing birds to fly in the upwash flow field that exists just outboard of the bird immediately ahead in the formation. The result for each trailing bird is a decrease in induced drag and thus a reduction in the energy needed to maintain a given speed. Hence, for migratory birds, formation flight extends the range of the system of birds over the range of birds flying solo. The Autonomous Formation Flight (AFF) Project is seeking to extend this symbiotic relationship to aircraft.

Angular distributions for H- formation in single collisions of H+ on Mg

NASA Astrophysics Data System (ADS)

Alvarez, I.; Cisneros, C.; Russek, A.

1982-07-01

Absolute differential cross sections have been measured for H- formation in single collisions of H+ on Mg in the energy range from 0.5 to 5.0 keV. Total cross sections, obtained by direct integration of these differential cross sections, are in good agreement with earlier total-cross-section measurements of Morgan and Eriksen in the energy range common to the two experiments and are in good agreement with the calculated total cross sections of Olson and Liu. The differential cross sections are strongly peaked in the forward direction. The functional form and scaling properties of this forward peak strongly indicate that it is a glory maximum, which occurs when the classical deflection function changes over from attractive to repulsive at some finite impact parameter. The differential cross sections from 1.0 to 5.0 keV show no other structure, but below 1.0 keV a τ-dependent structure is observed which becomes more pronounced as the collision energy decreases. 1982 The American Physical Society.

Effect of calcium(ion) uptake by rat adrenal mitochondria on pregnenolone formation and spectral properties of cytochrome P-450.

PubMed

Simpson, E R; Williams-Smith, D L

1975-10-09

The effect of calcium on pregnenolone formation from endogenous precursors has been studied in mitochondria from rat decapsulated and capsular adrenal glands. In the presence of succinate, addition of calcium chloride in the concentration range 20-150 muM caused an inhibition of pregnenolone formation in both decapsulated and capsular adrenal mitochondria. 11beta-hydroxylation of added deoxycosticosterone in decapsulated adrenal mitochondria was also inhibited. Under these conditions, calcium inhibited the reduction of adrenodoxin, a component of the cytochrome P-450 reductase system, presumably because uptake of calcium by the mitochondria competes with energy-linked transhydrogenase for high-energy intermediates. For this reason, incubations were carried out in the presence of succinate plus isocitrate plus NADP+. Under these conditions, calcium chloride in the concentration range 120-875 muM caused a 2-4-fold stimulation of pregnenolone formation, but had no effect on corticosterone formation from added deoxycorticosterone. The effect of calcium on the optical spectra of cytochrome P-450 has also been examined in mitochondria from decapsulated and capsular rat adrenals. In the presence of succinate, calcium induced a spectral change resembling a type I difference spectrum of cytochrome P-450. Thus it appears that uptake of calcium by adrenal mitochondria can stimulate pregnenolone formation by increasing the interaction of mitochondrial cytochrome P-450 with endogenous substrate.

Ion-beam-induced damage formation in CdTe

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

Rischau, C. W.; Schnohr, C. S.; Wendler, E.

2011-06-01

Damage formation in <111>- and <112>-oriented CdTe single crystals irradiated at room temperature and 15 K with 270 keV Ar or 730 keV Sb ions was investigated in situ using Rutherford backscattering spectroscopy (RBS) in channeling configuration. Defect profiles were calculated from the RBS spectra using the computer code DICADA and additional energy-dependent RBS measurements were performed to identify the type of defects. At both temperatures no formation of a buried amorphous layer was detected even after prolonged irradiation with several 10{sup 16} ions/cm{sup 2}. The fact that CdTe is not rendered amorphous even at 15 K suggests that themore » high resistance to amorphization is caused by the high ionicity of CdTe rather than thermal effects. The calculated defect profiles show the formation of a broad defect distribution that extends much deeper into the crystal than the projected range of the implanted ions at both temperatures. The post-range defects in CdTe thus do not seem to be of thermal origin either, but are instead believed to result from migration driven by the electronic energy loss.« less

A unified model for galactic discs: star formation, turbulence driving, and mass transport

NASA Astrophysics Data System (ADS)

Krumholz, Mark R.; Burkhart, Blakesley; Forbes, John C.; Crocker, Roland M.

2018-06-01

We introduce a new model for the structure and evolution of the gas in galactic discs. In the model the gas is in vertical pressure and energy balance. Star formation feedback injects energy and momentum, and non-axisymmetric torques prevent the gas from becoming more than marginally gravitationally unstable. From these assumptions we derive the relationship between galaxies' bulk properties (gas surface density, stellar content, and rotation curve) and their star formation rates, gas velocity dispersions, and rates of radial inflow. We show that the turbulence in discs can be powered primarily by star formation feedback, radial transport, or a combination of the two. In contrast to models that omit either radial transport or star formation feedback, the predictions of this model yield excellent agreement with a wide range of observations, including the star formation law measured in both spatially resolved and unresolved data, the correlation between galaxies' star formation rates and velocity dispersions, and observed rates of radial inflow. The agreement holds across a wide range of galaxy mass and type, from local dwarfs to extreme starbursts to high-redshift discs. We apply the model to galaxies on the star-forming main sequence, and show that it predicts a transition from mostly gravity-driven turbulence at high redshift to star-formation-driven turbulence at low redshift. This transition and the changes in mass transport rates that it produces naturally explain why galaxy bulges tend to form at high redshift and discs at lower redshift, and why galaxies tend to quench inside-out.

Extension of the energy range of experimental activation cross-sections data of deuteron induced nuclear reactions on indium up to 50MeV.

PubMed

Tárkányi, F; Ditrói, F; Takács, S; Hermanne, A; Ignatyuk, A V

2015-11-01

The energy range of our earlier measured activation cross-sections data of longer-lived products of deuteron induced nuclear reactions on indium were extended from 40MeV up to 50MeV. The traditional stacked foil irradiation technique and non-destructive gamma spectrometry were used. No experimental data were found in literature for this higher energy range. Experimental cross-sections for the formation of the radionuclides (113,110)Sn, (116m,115m,114m,113m,111,110g,109)In and (115)Cd are reported in the 37-50MeV energy range, for production of (110)Sn and (110g,109)In these are the first measurements ever. The experimental data were compared with the results of cross section calculations of the ALICE and EMPIRE nuclear model codes and of the TALYS 1.6 nuclear model code as listed in the on-line library TENDL-2014. Copyright © 2015 Elsevier Ltd. All rights reserved.

Kinematic study of O--ion formation from dissociative electron attachment to SO2

NASA Astrophysics Data System (ADS)

Jana, Irina; Nandi, Dhananjay

2018-04-01

We report a complete kinematic study of O--ion formation due to dissociative electron attachment to SO2 using the velocity slice imaging technique in the incident electron energy range over the resonances. Two resonances are observed at 5.2 and 7.5 eV, respectively. From the kinetic energy distribution, the two resonances are observed to have the same threshold energy, pointing to the fact that the two processes, giving rise to the two resonant peaks, have the same dissociation limit. From the angular distribution results we identified the involvement of an A1 and a combination of A1+B2 temporary negative-ion state(s) for the first and second resonances, respectively.

Formation Energies and Electronic Properties of Vanadium Carbides Found in High Strength Steel Alloys

NASA Astrophysics Data System (ADS)

Limmer, Krista; Medvedeva, Julia

2013-03-01

Carbide formation and stabilization in steels is of great interest owing to its effect on the microstructure and properties of the Fe-based alloys. The appearance of carbides with different metal/C ratios strongly depends on the carbon concentration, alloy composition as well as the heat treatment. Strong carbide-forming elements such as Ti, V, and Nb have been used in microalloyed steels; with VC showing an increased solubility in the iron matrix as compared with TiC and NbC. This allows for dissolution of the VC into the steel during heating and fine precipitation during cooling. In addition to VC, the primary vanadium carbide with cubic structure, a wide range of non-stoichiometric compositions VCy with y varying from 0.72 to 0.88, has been observed. This range includes two ordered compounds, V8C7 and V6C5. In this study, first-principles density functional theory (DFT) is employed to examine the stability of the binary carbides by calculating their formation energies. We compare the local structures (atomic coordination, bond distances and angles) and the density of states in optimized geometries of the carbides. Further, the effect of alloying additions, such as niobium and titanium, on the carbide stabilization is investigated. We determine the energetically preferable substitutional atom location in each carbide and study the impurity distribution as well as its role in the carbide formation energy and electronic structure.

Free energy determinants of secondary structure formation: III. beta-turns and their role in protein folding.

PubMed

Yang, A S; Hitz, B; Honig, B

1996-06-21

The stability of beta-turns is calculated as a function of sequence and turn type with a Monte Carlo sampling technique. The conformational energy of four internal hydrogen-bonded turn types, I, I', II and II', is obtained by evaluating their gas phase energy with the CHARMM force field and accounting for solvation effects with the Finite Difference Poisson-Boltzmann (FDPB) method. All four turn types are found to be less stable than the coil state, independent of the sequence in the turn. The free-energy penalties associated with turn formation vary between 1.6 kcal/mol and 7.7 kcal/mol, depending on the sequence and turn type. Differences in turn stability arise mainly from intraresidue interactions within the two central residues of the turn. For each combination of the two central residues, except for -Gly-Gly-, the most stable beta-turn type is always found to occur most commonly in native proteins. The fact that a model based on local interactions accounts for the observed preference of specific sequences suggests that long-range tertiary interactions tend to play a secondary role in determining turn conformation. In contrast, for beta-hairpins, long-range interactions appear to dominate. Specifically, due to the right-handed twist of beta-strands, type I' turns for -Gly-Gly- are found to occur with high frequency, even when local energetics would dictate otherwise. The fact that any combination of two residues is found able to adopt a relatively low-energy turn structure explains why the amino acid sequence in turns is highly variable. The calculated free-energy cost of turn formation, when combined with related numbers obtained for alpha-helices and beta-sheets, suggests a model for the initiation of protein folding based on metastable fragments of secondary structure.

Petrology and sedimentology of the Horlick Formation (Lower Devonian), Ohio Range, Transantarctic Mountains

USGS Publications Warehouse

McCartan, Lucy; Bradshaw, Margaret A.

1987-01-01

The Horlick Formation of Early Devonian age is as thick as 50 m and consists of subhorizontal, interbedded subarkosic sandstone and chloritic shale and mudstone. The Horlick overlies an erosion surface cut into Ordovician granitic rocks and is, in turn, overlain by Carboniferous and Permian glacial and periglacial deposits. Textures, sedimentary structures, and ubiquitous marine body fossils and animal traces suggest that the Horlick was deposited on a shallow shelf having moderate wave energy and a moderate tidal range. The source terrane probably lay to the north, and longshore transport was toward the west.

Depositional architecture and sequence stratigraphy of the Upper Jurassic Hanifa Formation, central Saudi Arabia

NASA Astrophysics Data System (ADS)

El-Sorogy, Abdelbaset; Al-Kahtany, Khaled; Almadani, Sattam; Tawfik, Mohamed

2018-03-01

To document the depositional architecture and sequence stratigraphy of the Upper Jurassic Hanifa Formation in central Saudi Arabia, three composite sections were examined, measured and thin section analysed at Al-Abakkayn, Sadous and Maashabah mountains. Fourteen microfacies types were identified, from wackestones to boundstones and which permits the recognition of five lithofacies associations in a carbonate platform. Lithofacies associations range from low energy, sponges, foraminifers and bioclastic burrowed offshoal deposits to moderate lithoclstic, peloidal and bioclastic foreshoal deposits in the lower part of the Hanifa while the upper part is dominated by corals, ooidal and peloidal high energy shoal deposits to moderate to low energy peloidal, stromatoporoids and other bioclastics back shoal deposits. The studied Hanifa Formation exhibits an obvious cyclicity, distinguishing from vertical variations in lithofacies types. These microfacies types are arranged in two third order sequences, the first sequence is equivalent to the lower part of the Hanifa Formation (Hawtah member) while the second one is equivalent to the upper part (Ulayyah member). Within these two sequences, there are three to six fourth-order high frequency sequences respectively in the studied sections.

Long-range empirical potential model: extension to hexagonal close-packed metals.

PubMed

Dai, Y; Li, J H; Liu, B X

2009-09-23

An n-body potential is developed and satisfactorily applied to hcp metals, Co, Hf, Mg, Re, Ti, and Zr, in the form of long-range empirical potential. The potential can well reproduce the lattice constants, c/a ratios, cohesive energies, and the bulk modulus for their stable structures (hcp) and metastable structures (bcc or fcc). Meanwhile, the potential can correctly predict the order of structural stability and distinguish the energy differences between their stable hcp structure and other structures. The energies and forces derived by the potential can smoothly go to zero at cutoff radius, thus completely avoiding the unphysical behaviors in the simulations. The developed potential is applied to study the vacancy, surface fault, stacking fault and self-interstitial atom in the hcp metals. The calculated formation energies of vacancy and divacancy and activation energies of self-diffusion by vacancies are in good agreement with the values in experiments and in other works. The calculated surface energies and stacking fault energies are also consistent with the experimental data and those obtained in other theoretical works. The calculated formation energies generally agree with the results in other works, although the stable configurations of self-interstitial atoms predicted in this work somewhat contrast with those predicted by other methods. The proposed potential is shown to be relevant for describing the interaction of bcc, fcc and hcp metal systems, bringing great convenience for researchers in constructing potentials for metal systems constituted by any combination of bcc, fcc and hcp metals.

Theoretical investigation of thermodynamic stability and mobility of the oxygen vacancy in ThO 2 –UO 2 solid solutions

DOE PAGES

Liu, B.; Aidhy, D. S.; Zhang, Y.; ...

2014-10-16

The thermodynamic stability and the migration energy barriers of oxygen vacancies in ThO 2 –UO 2 solid solutions are investigated by density functional theory calculations. In pure ThO 2, the formation energy of oxygen vacancy is 7.58 eV and 1.46 eV under O rich and O poor conditions, respectively, while its migration energy barrier is 1.97 eV. The addition of UO 2 into ThO 2 significantly decreases the energetics of formation and migration of the oxygen vacancy. Among the range of UO 2-ThO 2 solid solutions studied in this work, UO 2 exhibits the lowest formation energy (5.99 eV andmore » -0.13 eV under O rich and O poor conditions, respectively) and Th 0.25U0 .75O 2 exhibits the lowest migration energy barrier (~ 1 eV). Moreover, by considering chemical potential, the phase diagram of oxygen vacancy as a function of both temperature and oxygen partial pressure is shown, which could help to gain experimental control over oxygen vacancy concentration.« less

Standard Gibbs energy of formation of Mo 3Te 4 by emf measurements

NASA Astrophysics Data System (ADS)

Mallika, C.; Sreedharan, O. M.

1990-03-01

The emf of the galvanic cells Pt, Mo, MoO 2¦8 YSZ¦'FeO', Fe, Pt (I) and Pt, Fe,'FeO' ¦8 YSZ¦MoO 2, Mo 3Te 4, MoTe 2(α), C, Pt (II) were measured over the temperature ranges 837 to 1151 K and 775 to 1196 K, respectively, using 8 mass% yttria-stabilized zirconia (8 YSZ) as the solid electrolyte. From the emf values, the partial molar Gibbs energy of solution of molybdenum in Mo 3Te 4/MoTe 2(α), Δ ḠMo was found to be Δ ḠMo ± 1.19 ( kJ/mol) = -025.08 + 0.00420T(K) . Using the literature data for the Gibbs energy of formation of MoTe 2(α). the expression ΔG° f( Mo3Te4, s) ± 5.97 (kj/mol) = -253.58 + 0.09214 T( K) was derived for the range 775 to 1196 K. A third-law analysis yielded a value of -209 ± 10 kJ/mol for ΔH° f.298o of Mo 3Te 4(s).

Thermochemical study of the system Fe-As-S

USGS Publications Warehouse

Barton, P.B.

1969-01-01

The results of Toulmin and Barton (1964) for the Fe-S system have been combined with a series of new measurements on As-bearing assemblages in the 500??-850??C temperature range to derive data on the free energies, enthalpies, and entropies of formation for arsenopyrite, loellingite, orpiment, realgar, FeAs, and Fe2As. The enthalpies and free energies of formation of orpiment and realgar are only approximately one-half as large as indicated in recent compilations of thermochemical data (Wagman et al., 1965). Data are also presented for the covariation of activity of S2(g) with temperature and composition of the sulfur-arsenic liquid. ?? 1969.

How memory of direct animal interactions can lead to territorial pattern formation.

PubMed

Potts, Jonathan R; Lewis, Mark A

2016-05-01

Mechanistic home range analysis (MHRA) is a highly effective tool for understanding spacing patterns of animal populations. It has hitherto focused on populations where animals defend their territories by communicating indirectly, e.g. via scent marks. However, many animal populations defend their territories using direct interactions, such as ritualized aggression. To enable application of MHRA to such populations, we construct a model of direct territorial interactions, using linear stability analysis and energy methods to understand when territorial patterns may form. We show that spatial memory of past interactions is vital for pattern formation, as is memory of 'safe' places, where the animal has visited but not suffered recent territorial encounters. Additionally, the spatial range over which animals make decisions to move is key to understanding the size and shape of their resulting territories. Analysis using energy methods, on a simplified version of our system, shows that stability in the nonlinear system corresponds well to predictions of linear analysis. We also uncover a hysteresis in the process of territory formation, so that formation may depend crucially on initial space-use. Our analysis, in one dimension and two dimensions, provides mathematical groundwork required for extending MHRA to situations where territories are defended by direct encounters. © 2016 The Author(s).

A universal time scale for vortex ring formation

NASA Astrophysics Data System (ADS)

Gharib, Morteza; Rambod, Edmond; Shariff, Karim

1998-04-01

The formation of vortex rings generated through impulsively started jets is studied experimentally. Utilizing a piston/cylinder arrangement in a water tank, the velocity and vorticity fields of vortex rings are obtained using digital particle image velocimetry (DPIV) for a wide range of piston stroke to diameter (L/D) ratios. The results indicate that the flow field generated by large L/D consists of a leading vortex ring followed by a trailing jet. The vorticity field of the leading vortex ring formed is disconnected from that of the trailing jet. On the other hand, flow fields generated by small stroke ratios show only a single vortex ring. The transition between these two distinct states is observed to occur at a stroke ratio of approximately 4, which, in this paper, is referred to as the ‘formation number’. In all cases, the maximum circulation that a vortex ring can attain during its formation is reached at this non-dimensional time or formation number. The universality of this number was tested by generating vortex rings with different jet exit diameters and boundaries, as well as with various non-impulsive piston velocities. It is shown that the ‘formation number’ lies in the range of 3.6 4.5 for a broad range of flow conditions. An explanation is provided for the existence of the formation number based on the Kelvin Benjamin variational principle for steady axis-touching vortex rings. It is shown that based on the measured impulse, circulation and energy of the observed vortex rings, the Kelvin Benjamin principle correctly predicts the range of observed formation numbers.

Note: Proton microbeam formation with continuously variable kinetic energy using a compact system for three-dimensional proton beam writing

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

Ohkubo, T., E-mail: ohkubo.takeru@jaea.go.jp; Ishii, Y.

A compact focused gaseous ion beam system has been developed to form proton microbeams of a few hundreds of keV with a penetration depth of micrometer range in 3-dimensional proton beam writing. Proton microbeams with kinetic energies of 100-140 keV were experimentally formed on the same point at a constant ratio of the kinetic energy of the object side to that of the image side. The experimental results indicate that the beam diameters were measured to be almost constant at approximately 6 μm at the same point with the kinetic energy range. These characteristics of the system were experimentally andmore » numerically demonstrated to be maintained as long as the ratio was constant.« less

23 CFR 450.214 - Development and content of the long-range statewide transportation plan.

Code of Federal Regulations, 2011 CFR

2011-04-01

...., transportation, safety, economic development, social and environmental effects, or energy) that were relevant to...) in electronically accessible formats and means, such as the World Wide Web, as described in § 450.210...

Simulating radiative feedback and star cluster formation in GMCs - II. Mass dependence of cloud destruction and cluster properties

NASA Astrophysics Data System (ADS)

Howard, Corey S.; Pudritz, Ralph E.; Harris, William E.

2017-09-01

The process of radiative feedback in giant molecular clouds (GMCs) is an important mechanism for limiting star cluster formation through the heating and ionization of the surrounding gas. We explore the degree to which radiative feedback affects early (≲5 Myr) cluster formation in GMCs having masses that range from 104 to 106 M⊙ using the flash code. The inclusion of radiative feedback lowers the efficiency of cluster formation by 20-50 per cent relative to hydrodynamic simulations. Two models in particular - 5 × 104 and 105 M⊙ - show the largest suppression of the cluster formation efficiency, corresponding to a factor of ˜2. For these clouds only, the internal energy, a measure of the energy injected by radiative feedback, exceeds the gravitational potential for a significant amount of time. We find a clear relation between the maximum cluster mass, Mc,max, formed in a GMC and the mass of the GMC itself, MGMC: Mc,max ∝ M_{GMC}^{0.81}. This scaling result suggests that young globular clusters at the necessary scale of 106 M⊙ form within host GMCs of masses near ˜5 × 107 M⊙. We compare simulated cluster mass distributions to the observed embedded cluster mass function [d log (N)/dlog (M) ∝ Mβ where β = -1] and find good agreement (β = -0.99 ± 0.14) only for simulations including radiative feedback, indicating this process is important in controlling the growth of young clusters. However, the high star formation efficiencies, which range from 16 to 21 per cent, and high star formation rates compared to locally observed regions suggest other feedback mechanisms are also important during the formation and growth of stellar clusters.

The reduction of nitric oxide by ammonia over polycrystalline platinum model catalysts in the presence of oxygen

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

Katona, T.; Guczi, L.; Somorjai, G.A.

1992-06-01

The reaction system of nitric oxide, ammonia, and oxygen was studied using batch-mode measurements in partial pressure ranges of 65-1000 Pa (0.5-7.6 Torr) on polycrystalline Pt foils over the temperature range 423-598 K. Under these conditions the oxidation of nitric oxide was not detectable. The ammonia oxidation reaction, using dioxygen, occurred in the temperature range 423-493 K, producing nitrogen and water as the only products. The activation energy of the nitrogen formation was found to be 86 kJ/mol. Above this temperature range, flow-mode measurements showed the formation of both nitrous oxide and nitric oxide. The reaction rate between ammonia andmore » oxygen was greatly decreased (about a factor of 10) by nitric oxide, while the reaction rate between nitric oxide and ammonia was accelerated (about 10-fold) due to the presence of oxygen. Nitric oxide reduction by ammonia in the presence of oxygen occurred in the temperature range 423-598 K. The products of the reaction were nitrogen, oxygen nitrous oxide, and water. The Arrhenius plot of the reaction showed a break near 523 K. Below this temperature the activation energy of the reaction was 13 kJ/mol, and in the higher-temperature range it was 62 kJ/mol. At 473 K, the N[sub 2]/N[sub 2]O ratio was about 0.6 and O[sub 2] formation was also monitored. At 573 K, the N[sub 2]N[sub 2]O ratio was approximately 2 and oxygen was consumed in the course of the reaction as well.« less

Theory of nanobubble formation and induced force in nanochannels

NASA Astrophysics Data System (ADS)

Arai, Noriyoshi; Koishi, Takahiro; Ebisuzaki, Toshikazu

2017-10-01

This paper presents a fundamental theory of nanobubble formation and induced force in confined nanochannels. It is shown that nanobubble formation between hydrophobic plates can be predicted from their surface tension and geometry, with estimated values for the surface free energy and the force acting on the plates in good agreement with the results of molecular dynamics simulation and experimentation. When a bubble is formed between two plates, vertical attractive force and horizontal retract force due to the shifted plates are applied to the plates. The net force exerted on the plates is not dependent on the distance between them. The short-range force between hydrophobic surfaces due to hydrophobic interaction appears to correspond to the force estimated by our theory. We compared between experimental and theoretical values for the binding energy of a molecular motor system to validate our theory. The tendency that the binding energy increases as the size of the protein increases is consistent with the theory.

Potential Energy Surfaces and Dynamics of High Energy Species

DTIC Science & Technology

2009-04-13

explored include ionic liquids and a range of high-nitrogen content and nitrogen-oxygen content species. Polyhedral oligomeric silisesquioxanes are...Approved for Public Release 13. SUPPLEMENTARY NOTES 14. ABSTRACT Several papers on ionic liquids have been published or submitted as a result of this...in energetic ionic liquids . These are variously substituted triazolium, tertazolium, and pentazolium cations. The heats of formation of all species

Glass-Glass Transitions by Means of an Acceptor-Donor Percolating Electric-Dipole Network

NASA Astrophysics Data System (ADS)

Zhang, Le; Lou, Xiaojie; Wang, Dong; Zhou, Yan; Yang, Yang; Kuball, Martin; Carpenter, Michael A.; Ren, Xiaobing

2017-11-01

We report the ferroelectric glass-glass transitions in KN (K+/Nb5 +) -doped BaTiO3 ferroelectric ceramics, which have been proved by x-ray diffraction profile and Raman spectra data. The formation of glass-glass transitions can be attributed to the existence of cubic (C )-tetragonal (T )-orthorhombic (O )-rhombohedral (R ) ferroelectric transitions in short-range order. These abnormal glass-glass transitions can perform very small thermal hysteresis (approximately 1.0 K ) with a large dielectric constant (approximately 3000), small remanent polarization Pr , and relative high maximum polarization Pm remaining over a wide temperature range (220-350 K) under an electrical stimulus, indicating the potential applications in dielectric recoverable energy-storage devices with high thermal reliability. Further phase field simulations suggest that these glass-glass transitions are induced by the formation of a percolating electric defect-dipole network (PEDN). This proper PEDN breaks the long-range ordered ferroelectric domain pattern and results in the local phase transitions at the nanoscale. Our work may further stimulate the fundamental physical theory and accelerate the development of dielectric energy-storing devices.

Unusual temperature dependence of the dissociative electron attachment cross section of 2-thiouracil

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

Kopyra, Janina; Abdoul-Carime, Hassan; Université Lyon 1, Villeurbanne

At low energies (<3 eV), molecular dissociation is controlled by dissociative electron attachment for which the initial step, i.e., the formation of the transient negative ion, can be initiated by shape resonance or vibrational Feshbach resonance (VFR) mediated by the formation of a dipole bound anion. The temperature dependence for shape-resonances is well established; however, no experimental information is available yet on the second mechanism. Here, we show that the dissociation cross section for VFRs mediated by the formation of a dipole bound anion decreases as a function of a temperature. The change remains, however, relatively small in the temperaturemore » range of 370-440 K but it might be more pronounced at the extended temperature range.« 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).

Free energies of stable and metastable pores in lipid membranes under tension.

PubMed

den Otter, Wouter K

2009-11-28

The free energy profile of pore formation in a lipid membrane, covering the entire range from a density fluctuation in an intact bilayer to a large tension-stabilized pore, has been calculated by molecular dynamics simulations with a coarse-grained lipid model. Several fixed elongations are used to obtain the Helmholtz free energy as a function of pore size for thermodynamically stable, metastable, and unstable pores, and the system-size dependence of these elongations is discussed. A link to the Gibbs free energy at constant tension, commonly known as the Litster model, is established by a Legendre transformation. The change of genus upon pore formation is exploited to estimate the saddle-splay modulus or Gaussian curvature modulus of the membrane leaflets. Details are provided of the simulation approach, which combines the potential of mean constraint force method with a reaction coordinate based on the local lipid density.

Geology of Raymond Canyon, Sublette Range, western Wyoming

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

Shoemaker, W.A.

1984-07-01

Raymond Canyon is located on the west side of the Sublette Range, Lincoln County, Wyoming. The study area is just east of the Idaho border and 10 mi (16 km) southeast of Geneva, Idaho. Formations exposed range in age from Late Pennsylvanian to Tertiary (Pliocene) and include: the lower part of the Wells Formation (Pennsylvanian, total thickness 720 ft or 219 m); the upper part of the Wells Formation and the Phosphoria Formation (both Permian, 153-210 ft or 47-64 m); the Dinwoody Formation (185 ft or 56 m); Woodside Shale (540 ft or 165 m); Thaynes Limestone (2345 ft ormore » 715 m); and Ankareh Formation (930 ft or 283 m), all of Triassic age; the Nugget Sandstone (1610 ft or 491 m), Twin Creek Limestone, Preuss Sandstone, and Stump Formation, all of Jurassic age; and the Salt Lake formation and the Sublette conglomerate, both Pliocene postorogenic continental deposits. Generally these formations are thinner than in nearby areas to the west and northwest. Raymond Canyon lies on the upper plate of the Tunp thrust and the lower plate of the Crawford thrust of the Idaho-Wyoming thrust belt. Thus, it lies near the middle of the imbricate stack of shallowly dipping thrust faults that formed in the late Mesozoic. Study of the stratigraphy, structure, petrography, and inferred depositional environments exposed in Raymond Canyon may be helpful to those engaged in energy development in the Idaho-Wyoming thrust belt.« less

A quantum-rovibrational-state-selected study of the reaction in the collision energy range of 0.05-10.00 eV: translational, rotational, and vibrational energy effects.

PubMed

Xu, Yuntao; Xiong, Bo; Chang, Yih-Chung; Pan, Yi; Lo, Po Kam; Lau, Kai Chung; Ng, C Y

2017-04-12

We report detailed absolute integral cross sections (σ's) for the quantum-rovibrational-state-selected ion-molecule reaction in the center-of-mass collision energy (E cm ) range of 0.05-10.00 eV, where (vvv) = (000), (100), and (020), and . Three product channels, HCO + + OH, HOCO + + H, and CO + + H 2 O, are identified. The measured σ(HCO + ) curve [σ(HCO + ) versus E cm plot] supports the hypothesis that the formation of the HCO + + OH channel follows an exothermic pathway with no potential energy barriers. Although the HOCO + + H channel is the most exothermic, the σ(HOCO + ) is found to be significantly lower than the σ(HCO + ). The σ(HOCO + ) curve is bimodal, indicating two distinct mechanisms for the formation of HOCO + . The σ(HOCO + ) is strongly inhibited at E cm < 0.4 eV, but is enhanced at E cm > 0.4 eV by (100) vibrational excitation. The E cm onsets of σ(CO + ) determined for the (000) and (100) vibrational states are in excellent agreement with the known thermochemical thresholds. This observation, along with the comparison of the σ(CO + ) curves for the (100) and (000) states, shows that kinetic and vibrational energies are equally effective in promoting the CO + channel. We have also performed high-level ab initio quantum calculations on the potential energy surface, intermediates, and transition state structures for the titled reaction. The calculations reveal potential barriers of ≈0.5-0.6 eV for the formation of HOCO + , and thus account for the low σ(HOCO + ) and its bimodal profile observed. The E cm enhancement for σ(HOCO + ) at E cm ≈ 0.5-5.0 eV can be attributed to the direct collision mechanism, whereas the formation of HOCO + at low E cm < 0.4 eV may involve a complex mechanism, which is mediated by the formation of a loosely sticking complex between HCO + and OH. The direct collision and complex mechanisms proposed also allow the rationalization of the vibrational inhibition at low E cm and the vibrational enhancement at high E cm observed for the σ(HOCO + ).

Effect of proline and glycine residues on dynamics and barriers of loop formation in polypeptide chains.

PubMed

Krieger, Florian; Möglich, Andreas; Kiefhaber, Thomas

2005-03-16

Glycine and proline residues are frequently found in turn and loop structures of proteins and are believed to play an important role during chain compaction early in folding. We investigated their effect on the dynamics of intrachain loop formation in various unstructured polypeptide chains. Loop formation is significantly slower around trans prolyl peptide bonds and faster around glycine residues compared to any other amino acid. However, short loops are formed fastest around cis prolyl bonds with a time constant of 6 ns for end-to-end contact formation in a four-residue loop. Formation of short loops encounters activation energies in the range of 15 to 30 kJ/mol. The altered dynamics around glycine and trans prolyl bonds can be mainly ascribed to their effects on the activation energy. The fast dynamics around cis prolyl bonds, in contrast, originate in a higher Arrhenius pre-exponential factor, which compensates for an increased activation energy for loop formation compared to trans isomers. All-atom simulations of proline-containing peptides indicate that the conformational space for cis prolyl isomers is largely restricted compared to trans isomers. This leads to decreased average end-to-end distances and to a smaller loss in conformational entropy upon loop formation in cis isomers. The results further show that glycine and proline residues only influence formation of short loops containing between 2 and 10 residues, which is the typical loop size in native proteins. Formation of larger loops is not affected by the presence of a single glycine or proline residue.

Degradation of vitamin C by low-energy electrons

NASA Astrophysics Data System (ADS)

Abdoul-Carime, Hassan; Illenberger, Eugen

2004-06-01

We report on the degradation of gas phase vitamin C (ascorbic acid, AA) induced by low-energy electrons. In the energy range of (0-12) eV, different negatively charged fragments, attributed to the dehydro-ascorbic acid anion ((AA-H) -), OH -, O - and H -, are observed. The yield functions indicate that these ions are formed via dissociative electron attachment, DEA. While the formation of (AA-H) - is exclusively observed at sub-excitation energies (<1.5 eV), the other fragments arise from resonance features at higher energies. Possible implications of these observations for radiation damage and food treatment by high energy radiation are considered.

Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells.

PubMed

Cheng, Tao; Goddard, William A; An, Qi; Xiao, Hai; Merinov, Boris; Morozov, Sergey

2017-01-25

The sluggish oxygen reduction reaction (ORR) is a major impediment to the economic use of hydrogen fuel cells in transportation. In this work, we report the full ORR reaction mechanism for Pt(111) based on Quantum Mechanics (QM) based Reactive metadynamics (RμD) simulations including explicit water to obtain free energy reaction barriers at 298 K. The lowest energy pathway for 4 e - water formation is: first, *OOH formation; second, *OOH reduction to H 2 O and O*; third, O* hydrolysis using surface water to produce two *OH and finally *OH hydration to water. Water formation is the rate-determining step (RDS) for potentials above 0.87 Volt, the normal operating range. Considering the Eley-Rideal (ER) mechanism involving protons from the solvent, we predict the free energy reaction barrier at 298 K for water formation to be 0.25 eV for an external potential below U = 0.87 V and 0.41 eV at U = 1.23 V, in good agreement with experimental values of 0.22 eV and 0.44 eV, respectively. With the mechanism now fully understood, we can use this now validated methodology to examine the changes upon alloying and surface modifications to increase the rate by reducing the barrier for water formation.

Theory of domain patterns in systems with long-range interactions of Coulomb type.

PubMed

Muratov, C B

2002-12-01

We develop a theory of the domain patterns in systems with competing short-range attractive interactions and long-range repulsive Coulomb interactions. We take an energetic approach, in which patterns are considered as critical points of a mean-field free energy functional. Close to the microphase separation transition, this functional takes on a universal form, allowing us to treat a number of diverse physical situations within a unified framework. We use asymptotic analysis to study domain patterns with sharp interfaces. We derive an interfacial representation of the pattern's free energy which remains valid in the fluctuating system, with a suitable renormalization of the Coulomb interaction's coupling constant. We also derive integro-differential equations describing stationary domain patterns of arbitrary shapes and their thermodynamic stability, coming from the first and second variations of the interfacial free energy. We show that the length scale of a stable domain pattern must obey a certain scaling law with the strength of the Coulomb interaction. We analyzed the existence and stability of localized (spots, stripes, annuli) and periodic (lamellar, hexagonal) patterns in two dimensions. We show that these patterns are metastable in certain ranges of the parameters and that they can undergo morphological instabilities leading to the formation of more complex patterns. We discuss nucleation of the domain patterns by thermal fluctuations and pattern formation scenarios for various thermal quenches. We argue that self-induced disorder is an intrinsic property of the domain patterns in the systems under consideration.

Argon ion beam induced surface pattern formation on Si

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

Hofsäss, H.; Bobes, O.; Zhang, K.

The development of self-organized surface patterns on Si due to noble gas ion irradiation has been studied extensively in the past. In particular, Ar ions are commonly used and the pattern formation was analyzed as function of ion incidence angle, ion fluence, and ion energies between 250 eV and 140 keV. Very few results exist for the energy regime between 1.5 keV and 10 keV and it appears that pattern formation is completely absent for these ion energies. In this work, we present experimental data on pattern formation for Ar ion irradiation between 1 keV and 10 keV and ion incidence angles between 50° and 75°.more » We confirm the absence of patterns at least for ion fluences up to 10{sup 18} ions/cm{sup 2}. Using the crater function formalism and Monte Carlo simulations, we calculate curvature coefficients of linear continuum models of pattern formation, taking into account contribution due to ion erosion and recoil redistribution. The calculations consider the recently introduced curvature dependence of the erosion crater function as well as the dynamic behavior of the thickness of the ion irradiated layer. Only when taking into account these additional contributions to the linear theory, our simulations clearly show that that pattern formation is strongly suppressed between about 1.5 keV and 10 keV, most pronounced at 3 keV. Furthermore, our simulations are now able to predict whether or not parallel oriented ripple patterns are formed, and in case of ripple formation the corresponding critical angles for the whole experimentally studied energies range between 250 eV and 140 keV.« less

Formation kinetics and mechanism of metastable vacancy-dioxygen complex in neutron irradiated Czochralski silicon

NASA Astrophysics Data System (ADS)

Dong, Peng; Wang, Rong; Yu, Xuegong; Chen, Lin; Ma, Xiangyang; Yang, Deren

2017-07-01

We have quantitatively investigated the formation kinetics of metastable vacancy-dioxygen (VO2) complex in a structure of [VO + Oi], where a VO complex is trapped in a next-neighbor position to an interstitial oxygen atom (Oi). It is found that the VO annihilation is accompanied by the generation of metastable [VO + Oi] complex during annealing in the temperature range of 220-250 °C. The activation energy for [VO + Oi] generation appears at around 0.48 eV, which is much lower than the counterpart of stable VO2 complex. This indicates that the formation of [VO + Oi] complex originates from the reaction between VO and Oi. The ab initio calculations show that the formation energy of [VO + Oi] complex is larger than that of VO2 complex, which means that [VO + Oi] complex is thermodynamically unfavorable as compared to VO2 complex. However, the binding energy of [VO + Oi] complex is positive, indicating that [VO + Oi] complex is stable against decomposition of VO and Oi in silicon. It is believed that [VO + Oi] complex serves as the intermediate for VO to VO2 conversion.

A Rough Energy Landscape to Describe Surface-Linked Antibody and Antigen Bond Formation

NASA Astrophysics Data System (ADS)

Limozin, Laurent; Bongrand, Pierre; Robert, Philippe

2016-10-01

Antibodies and B cell receptors often bind their antigen at cell-cell interface while both molecular species are surface-bound, which impacts bond kinetics and function. Despite the description of complex energy landscapes for dissociation kinetics which may also result in significantly different association kinetics, surface-bound molecule (2D) association kinetics usually remain described by an on-rate due to crossing of a single free energy barrier, and few experimental works have measured association kinetics under conditions implying force and two-dimensional relative ligand-receptor motion. We use a new laminar flow chamber to measure 2D bond formation with systematic variation of the distribution of encounter durations between antigen and antibody, in a range from 0.1 to 10 ms. Under physiologically relevant forces, 2D association is 100-fold slower than 3D association as studied by surface plasmon resonance assays. Supported by brownian dynamics simulations, our results show that a minimal encounter duration is required for 2D association; an energy landscape featuring a rough initial part might be a reasonable way of accounting for this. By systematically varying the temperature of our experiments, we evaluate roughness at 2kBT, in the range of previously proposed rough parts of landscapes models during dissociation.

A Rough Energy Landscape to Describe Surface-Linked Antibody and Antigen Bond Formation

PubMed Central

Limozin, Laurent; Bongrand, Pierre; Robert, Philippe

2016-01-01

Antibodies and B cell receptors often bind their antigen at cell-cell interface while both molecular species are surface-bound, which impacts bond kinetics and function. Despite the description of complex energy landscapes for dissociation kinetics which may also result in significantly different association kinetics, surface-bound molecule (2D) association kinetics usually remain described by an on-rate due to crossing of a single free energy barrier, and few experimental works have measured association kinetics under conditions implying force and two-dimensional relative ligand-receptor motion. We use a new laminar flow chamber to measure 2D bond formation with systematic variation of the distribution of encounter durations between antigen and antibody, in a range from 0.1 to 10 ms. Under physiologically relevant forces, 2D association is 100-fold slower than 3D association as studied by surface plasmon resonance assays. Supported by brownian dynamics simulations, our results show that a minimal encounter duration is required for 2D association; an energy landscape featuring a rough initial part might be a reasonable way of accounting for this. By systematically varying the temperature of our experiments, we evaluate roughness at 2kBT, in the range of previously proposed rough parts of landscapes models during dissociation. PMID:27731375

A Rough Energy Landscape to Describe Surface-Linked Antibody and Antigen Bond Formation.

PubMed

Limozin, Laurent; Bongrand, Pierre; Robert, Philippe

2016-10-12

Antibodies and B cell receptors often bind their antigen at cell-cell interface while both molecular species are surface-bound, which impacts bond kinetics and function. Despite the description of complex energy landscapes for dissociation kinetics which may also result in significantly different association kinetics, surface-bound molecule (2D) association kinetics usually remain described by an on-rate due to crossing of a single free energy barrier, and few experimental works have measured association kinetics under conditions implying force and two-dimensional relative ligand-receptor motion. We use a new laminar flow chamber to measure 2D bond formation with systematic variation of the distribution of encounter durations between antigen and antibody, in a range from 0.1 to 10 ms. Under physiologically relevant forces, 2D association is 100-fold slower than 3D association as studied by surface plasmon resonance assays. Supported by brownian dynamics simulations, our results show that a minimal encounter duration is required for 2D association; an energy landscape featuring a rough initial part might be a reasonable way of accounting for this. By systematically varying the temperature of our experiments, we evaluate roughness at 2k B T, in the range of previously proposed rough parts of landscapes models during dissociation.

Ion-neutral chemistry at ultralow energies:Dynamics of reactive collisions between laser-cooled Ca+ or Ba+ ions and Rb atoms in an ion-atom hybrid trap

NASA Astrophysics Data System (ADS)

Dulieu, O.; Hall, F. H. J.; Eberle, P.; Hegi, G.; Raoult, M.; Aymar, M.; Willitsch, S.

2013-05-01

Cold chemical reactions between laser-cooled Ca+ or Ba+ ions and Rb atoms were studied in an ion-atom hybrid trap. Reaction rate constants were determined in the collision energy range Ecoll /kB = 20 mK-20 K. Product branching ratios were studied using resonant-excitation mass spectrometry. The dynamics of the reactive processes including the radiative formation of CaRb+ and BaRb+ molecular ions has been analyzed using accurate potential energy curves and quantum-scattering calculations for the radiative channels. It is shown that the energy dependence of the reaction rates is governed by long-range interactions, while its magnitude is determined by short-range non-adiabatic and radiative couplings. The quantum character of the collisions is predicted to manifest itself in the occurrence of narrow shape resonances at well-defined collision energies. The present results highlight both universal and system-specific phenomena in cold ion-neutral collisions. This work was supported by the Swiss National Science Foundation and the COST Action ''Ion Traps for Tomorrow's Applications''.

The MgO-Al2O3-SiO2 system - Free energy of pyrope and Al2O3-enstatite. [in earth mantle formation

NASA Technical Reports Server (NTRS)

Saxena, S. K.

1981-01-01

The model of fictive ideal components is used to determine Gibbs free energies of formation of pyrope and Al2O3-enstatite from the experimental data on coexisting garnet and orthopyroxene and orthopyroxene and spinel in the temperature range 1200-1600 K. It is noted that Al2O3 forms an ideal solution with MgSiO3. These thermochemical data are found to be consistent with the Al2O3 isopleths that could be drawn using most recent experimental data and with the reversed experimental data on the garnet-spinel field boundary.

The origin of the diffuse background gamma radiation

NASA Technical Reports Server (NTRS)

Stecker, F. W.; Puget, J. L.

1974-01-01

Recent observations provided evidence for diffuse background gamma radiation extending to energies beyond 100 MeV, and evidence of isotropy and implied cosmological origin. Significant features in the spectrum of this background radiation were observed which provide evidence for its origin in nuclear processes in the early stages of big-bang cosmology, and connect these processes with the galaxy formation theory. A test of the theory is in future observations of the background radiation in the 100 MeK to 100 GeV energy range which are made with large orbiting spark-chamber satellite detectors. The theoretical interpretations of present data, their connection with baryon-symmetric cosmology and galaxy formation theory, and the need for future observations are discussed.

Formation of Methane Hydrate in the Presence of Natural and Synthetic Nanoparticles

PubMed Central

2018-01-01

Natural gas hydrates occur widely on the ocean-bed and in permafrost regions, and have potential as an untapped energy resource. Their formation and growth, however, poses major problems for the energy sector due to their tendency to block oil and gas pipelines, whereas their melting is viewed as a potential contributor to climate change. Although recent advances have been made in understanding bulk methane hydrate formation, the effect of impurity particles, which are always present under conditions relevant to industry and the environment, remains an open question. Here we present results from neutron scattering experiments and molecular dynamics simulations that show that the formation of methane hydrate is insensitive to the addition of a wide range of impurity particles. Our analysis shows that this is due to the different chemical natures of methane and water, with methane generally excluded from the volume surrounding the nanoparticles. This has important consequences for our understanding of the mechanism of hydrate nucleation and the design of new inhibitor molecules. PMID:29401390

Observation of Tunneling in the Hydrogenation of Atomic Nitrogen on the Ru(001) Surface to Form NH.

PubMed

Waluyo, Iradwikanari; Ren, Yuan; Trenary, Michael

2013-11-07

The kinetics of NH and ND formation and dissociation reactions on Ru(001) were studied using time-dependent reflection absorption infrared spectroscopy (RAIRS). Our results indicate that NH and ND formation and dissociation on Ru(001) follow first-order kinetics. In our reaction temperature range (320-390 K for NH and 340-390 K for ND), the apparent activation energies for NH and ND formation were found to be 72.2 ± 1.9 and 87.1 ± 1.8 kJ/mol, respectively, while NH and ND dissociation reactions between 370 and 400 K have apparent activation barriers of 106.9 ± 4.1 and 101.8 ± 4.8 kJ/mol, respectively. The lower apparent activation energy for NH formation than that for ND as well as the comparison between experimentally measured isotope effects with theoretical results strongly indicates that tunneling already starts to play a role in this reaction at a temperature as high as 340 K.

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers.

PubMed

Reimers, Jeffrey R; Panduwinata, Dwi; Visser, Johan; Chin, Yiing; Tang, Chunguang; Goerigk, Lars; Ford, Michael J; Sintic, Maxine; Sum, Tze-Jing; Coenen, Michiel J J; Hendriksen, Bas L M; Elemans, Johannes A A W; Hush, Noel S; Crossley, Maxwell J

2015-11-10

Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-tetraalkylporphyrin self-assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorph-dependent dispersion-induced substrate-molecule interactions (e.g., -100 kcal mol(-1) to -150 kcal mol(-1) for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70-110 kcal mol(-1)) and entropy effects (25-40 kcal mol(-1) at 298 K) favoring dissolution. Dielectric continuum models of the solvent are used, facilitating consideration of many possible SAM polymorphs, along with quantum mechanical/molecular mechanical and dispersion-corrected density functional theory calculations. These predict and interpret newly measured and existing high-resolution scanning tunnelling microscopy images of SAM structure, rationalizing polymorph formation conditions. A wide range of molecular condensed matter properties at room temperature now appear suitable for prediction and analysis using electronic structure calculations.

Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations

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

Śmiałek, M. A., E-mail: smialek@pg.gda.pl; Łabuda, M.; Guthmuller, J.

2014-09-14

The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C{sub 2}H{sub 5}OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). Newmore » vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20–50 km)« less

Biochemical thermodynamics: applications of Mathematica.

PubMed

Alberty, Robert A

2006-01-01

The most efficient way to store thermodynamic data on enzyme-catalyzed reactions is to use matrices of species properties. Since equilibrium in enzyme-catalyzed reactions is reached at specified pH values, the thermodynamics of the reactions is discussed in terms of transformed thermodynamic properties. These transformed thermodynamic properties are complicated functions of temperature, pH, and ionic strength that can be calculated from the matrices of species values. The most important of these transformed thermodynamic properties is the standard transformed Gibbs energy of formation of a reactant (sum of species). It is the most important because when this function of temperature, pH, and ionic strength is known, all the other standard transformed properties can be calculated by taking partial derivatives. The species database in this package contains data matrices for 199 reactants. For 94 of these reactants, standard enthalpies of formation of species are known, and so standard transformed Gibbs energies, standard transformed enthalpies, standard transformed entropies, and average numbers of hydrogen atoms can be calculated as functions of temperature, pH, and ionic strength. For reactions between these 94 reactants, the changes in these properties can be calculated over a range of temperatures, pHs, and ionic strengths, and so can apparent equilibrium constants. For the other 105 reactants, only standard transformed Gibbs energies of formation and average numbers of hydrogen atoms at 298.15 K can be calculated. The loading of this package provides functions of pH and ionic strength at 298.15 K for standard transformed Gibbs energies of formation and average numbers of hydrogen atoms for 199 reactants. It also provides functions of temperature, pH, and ionic strength for the standard transformed Gibbs energies of formation, standard transformed enthalpies of formation, standard transformed entropies of formation, and average numbers of hydrogen atoms for 94 reactants. Thus loading this package makes available 774 mathematical functions for these properties. These functions can be added and subtracted to obtain changes in these properties in biochemical reactions and apparent equilibrium constants.

Electron-impact-ionization dynamics of S F6

NASA Astrophysics Data System (ADS)

Bull, James N.; Lee, Jason W. L.; Vallance, Claire

2017-10-01

A detailed understanding of the dissociative electron ionization dynamics of S F6 is important in the modeling and tuning of dry-etching plasmas used in the semiconductor manufacture industry. This paper reports a crossed-beam electron ionization velocity-map imaging study on the dissociative ionization of cold S F6 molecules, providing complete, unbiased kinetic energy distributions for all significant product ions. Analysis of these distributions suggests that fragmentation following single ionization proceeds via formation of S F5 + or S F3 + ions that then dissociate in a statistical manner through loss of F atoms or F2, until most internal energy has been liberated. Similarly, formation of stable dications is consistent with initial formation of S F4 2 + ions, which then dissociate on a longer time scale. These data allow a comparison between electron ionization and photoionization dynamics, revealing similar dynamical behavior. In parallel with the ion kinetic energy distributions, the velocity-map imaging approach provides a set of partial ionization cross sections for all detected ionic fragments over an electron energy range of 50-100 eV, providing partial cross sections for S2 +, and enables the cross sections for S F4 2 + from S F+ to be resolved.

Femtosecond parabolic pulse shaping in normally dispersive optical fibers.

PubMed

Sukhoivanov, Igor A; Iakushev, Sergii O; Shulika, Oleksiy V; Díez, Antonio; Andrés, Miguel

2013-07-29

Formation of parabolic pulses at femtosecond time scale by means of passive nonlinear reshaping in normally dispersive optical fibers is analyzed. Two approaches are examined and compared: the parabolic waveform formation in transient propagation regime and parabolic waveform formation in the steady-state propagation regime. It is found that both approaches could produce parabolic pulses as short as few hundred femtoseconds applying commercially available fibers, specially designed all-normal dispersion photonic crystal fiber and modern femtosecond lasers for pumping. The ranges of parameters providing parabolic pulse formation at the femtosecond time scale are found depending on the initial pulse duration, chirp and energy. Applicability of different fibers for femtosecond pulse shaping is analyzed. Recommendation for shortest parabolic pulse formation is made based on the analysis presented.

Evolution of density and velocity profiles of dark matter and dark energy in spherical voids

NASA Astrophysics Data System (ADS)

Novosyadlyj, Bohdan; Tsizh, Maksym; Kulinich, Yurij

2017-02-01

We analyse the evolution of cosmological perturbations which leads to the formation of large isolated voids in the Universe. We assume that initial perturbations are spherical and all components of the Universe (radiation, matter and dark energy) are continuous media with ideal fluid energy-momentum tensors, which interact only gravitationally. Equations of the evolution of perturbations for every component in the comoving to cosmological background reference frame are obtained from equations of energy and momentum conservation and Einstein's ones and are integrated numerically. Initial conditions are set at the early stage of evolution in the radiation-dominated epoch, when the scale of perturbation is much larger than the particle horizon. Results show how the profiles of density and velocity of matter and dark energy are formed and how they depend on parameters of dark energy and initial conditions. In particular, it is shown that final matter density and velocity amplitudes change within range ˜4-7 per cent when the value of equation-of-state parameter of dark energy w vary in the range from -0.8 to -1.2, and change within ˜1 per cent only when the value of effective sound speed of dark energy vary over all allowable range of its values.

Revised values for the Gibbs free energy of formation of [Al(OH)4 aq-], diaspore, boehmite and bayerite at 298.15 K and 1 bar, the thermodynamic properties of kaolinite to 800 K and 1 bar, and the heats of solution of several gibbsite samples

USGS Publications Warehouse

Hemingway, B.S.; Robie, R.A.; Kittrick, J.A.

1978-01-01

Solution calorimetric measurements compared with solubility determinations from the literature for the same samples of gibbsite have provided a direct thermochemical cycle through which the Gibbs free energy of formation of [Al(OH)4 aq-] can be determined. The Gibbs free energy of formation of [Al(OH)4 aq-] at 298.15 K is -1305 ?? 1 kJ/mol. These heat-of-solution results show no significant difference in the thermodynamic properties of gibbsite particles in the range from 50 to 0.05 ??m. The Gibbs free energies of formation at 298.15 K and 1 bar pressure of diaspore, boehmite and bayerite are -9210 ?? 5.0, -918.4 ?? 2.1 and -1153 ?? 2 kJ/mol based upon the Gibbs free energy of [A1(OH)4 aq-] calculated in this paper and the acceptance of -1582.2 ?? 1.3 and -1154.9 ?? 1.2 kJ/mol for the Gibbs free energy of formation of corundum and gibbsite, respectively. Values for the Gibbs free energy formation of [Al(OH)2 aq+] and [AlO2 aq-] were also calculated as -914.2 ?? 2.1 and -830.9 ?? 2.1 kJ/mol, respectively. The use of [AlC2 aq-] as a chemical species is discouraged. A revised Gibbs free energy of formation for [H4SiO4aq0] was recalculated from calorimetric data yielding a value of -1307.5 ?? 1.7 kJ/mol which is in good agreement with the results obtained from several solubility studies. Smoothed values for the thermodynamic functions CP0, ( HT0 - H2980) T, ( GT0 - H2980) T, ST0 - S00, ??Hf{hook},2980 kaolinite are listed at integral temperatures between 298.15 and 800 K. The heat capacity of kaolinite at temperatures between 250 and 800 K may be calculated from the following equation: CP0 = 1430.26 - 0.78850 T + 3.0340 ?? 10-4 T2 -1.85158 ?? 10-4 T2 1 2 + 8.3341 ?? 106 T-2. The thermodynamic properties of most of the geologically important Al-bearing phases have been referenced to the same reference state for Al, namely gibbsite. ?? 1978.

A recipe for free-energy functionals of polarizable molecular fluids

NASA Astrophysics Data System (ADS)

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Arias, T. A.

2014-04-01

Classical density-functional theory is the most direct approach to equilibrium structures and free energies of inhomogeneous liquids, but requires the construction of an approximate free-energy functional for each liquid of interest. We present a general recipe for constructing functionals for small-molecular liquids based only on bulk experimental properties and ab initio calculations of a single solvent molecule. This recipe combines the exact free energy of the non-interacting system with fundamental measure theory for the repulsive contribution and a weighted density functional for the short-ranged attractive interactions. We add to these ingredients a weighted polarization functional for the long-range correlations in both the rotational and molecular-polarizability contributions to the dielectric response. We also perform molecular dynamics calculations for the free energy of cavity formation and the high-field dielectric response, and show that our free-energy functional adequately describes these properties (which are key for accurate solvation calculations) for all three solvents in our study: water, chloroform, and carbon tetrachloride.

Effect of HMX on the combustion response function

NASA Technical Reports Server (NTRS)

Strand, L. D.; Cohen, N. S.

1980-01-01

Over a pressure range of 3.5-7 MPa and a frequency range of 500-2000 Hz and compared to propellants having equivalent energy and burn rate, HMX produces less pressure-coupled acoustic driving than AP and is equivalent to NC/TMETN. Formation of carbonaceous combustion products indicates that binder decomposition does not follow equilibrium thermochemistry, and that this is aggravated by fuel richness or the absence of AP.

Irradiation-induced Ag-colloid formation in ion-exchanged soda-lime glass

NASA Astrophysics Data System (ADS)

Caccavale, F.; De Marchi, G.; Gonella, F.; Mazzoldi, P.; Meneghini, C.; Quaranta, A.; Arnold, G. W.; Battaglin, G.; Mattei, G.

1995-03-01

Ion-exchanged glass samples were obtained by immersing soda-lime slides in molten salt baths of molar concentration in the range 1-20% AgNO 3 in NaNO 3, at temperatures varying from 320 to 350°C, and processing times of the order of a few minutes. Irradiations of exchanged samples were subsequently performed by using H +m, He +, N + ions at different energies in order to obtain comparable projected ranges. The fluence was varied between 5 × 10 15 and 2 × 10 17 ions/cm 2. Most of the samples were treated at current densities lower than 2 μA/cm 2, in order to avoid heating effects. Some samples were irradiated with 4 keV electrons, corresponding to a range of 250 nm. The formation of nanoclusters of radii in the range 1-10 nm has been observed after irradiation, depending on the treatment conditions. The precipitation process is governed by the electronic energy deposition of incident particles. The most desirable results are obtained for helium implants. The process was characterized by the use of Secondary Ion Mass Spectrometry (SIMS) and nuclear techniques (Rutherford Backscattering (RBS), Nuclear Reactions (NRA)), in order to determine concentration-depth profiles and by optical absorption and Transmission Electron Microscopy (TEM) measurements for the silver nanoclusters detection and size evaluation.

Intermediate-range order in simple metal-phosphate glasses: The effect of metal cations on the phosphate anion distribution

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

Sales, B.C.; Boatner, L.A.; Ramey, J.O.

1997-06-01

The technique of high-performance liquid chromatography (HPLC) has been used to probe the phosphate anion distribution in a variety of metal phosphate glasses including glasses made with trivalent metal cations (Al, In, Ga, La). The composition of each glass was chosen so that the average phosphate chain length was between 2 and 4 PO{sub 4} tetrahedra. The widths of the resulting phosphate anion distributions were determined directly from an analysis of the HPLC chromatograms. Literature values for the free energy of formation of the crystalline metal-orthophosphate compounds with respect to P{sub 2}O{sub 5} and the metal oxide, were compared tomore » the chromatogram widths. It was found that the smaller the energy of formation, the wider the distribution of phosphate chains, and the greater the ease of glass formation.« less

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

DOE PAGES

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

2016-05-13

Here, 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.

Glass Formation, Phase Equilibria, and Thermodynamic Assessment of the Al-Ce-Co System Assisted by First-Principles Energy Calculations

NASA Astrophysics Data System (ADS)

Gao, Michael C.; Ünlü, Necip; Mihalkovic, Marek; Widom, Michael; Shiflet, G. J.

2007-10-01

This study investigates glass formation, phase equilibria, and thermodynamic descriptions of the Al-rich Al-Ce-Co ternary system using a novel approach that combines critical experiments, CALPHAD modeling, and first-principles (FP) calculations. The glass formation range (GFR) and a partial 500 °C isotherm are determined using a range of experimental techniques including melt spinning, transmission electron microscopy (TEM), electron probe microanalysis (EPMA), X-ray diffraction, and differential thermal analysis (DTA). Three stable ternary phases are confirmed, namely, Al8CeCo2, Al4CeCo, and AlCeCo, while a metastable phase, Al5CeCo2, was discovered. The equilibrium and metastable phases identified by the present and earlier reported experiments, together with many hypothetical ternary compounds, are further studied by FP calculations. Based on new experimental data and FP calculations, the thermodynamics of the Al-rich Al-Co-Ce system is optimized using the CALPHAD method. Application to glass formation is discussed in light of present studies.

UV-to-IR spectral energy distributions of galaxies at z>1: the impact of Herschel data on dust attenuation and star formation determinations

NASA Astrophysics Data System (ADS)

Buat, V.; Heinis, S.; Boquien, M.

2013-11-01

We report on our recent works on the UV-to-IR SED fitting of a sample of distant (z>1) galaxies observed by Herschel in the CDFS as part of the GOODS-Herschel project. Combining stellar and dust emission in galaxies is found powerful to constrain their dust attenuation as well as their star formation activity. We focus on the caracterisation of dust attenuation and on the uncertainties on the derivation of the star formation rates and stellar masses, as a function of the range of wavelengths sampled by the data data and of the assumptions made on the star formation histories

Development of an apparatus for obtaining molecular beams in the energy range from 2 to 200 eV

NASA Technical Reports Server (NTRS)

Clapier, R.; Devienne, F. M.; Roustan, A.; Roustan, J. C.

1985-01-01

The formation and detection of molecular beams obtained by charge exchange from a low-energy ion source is discussed. Dispersion in energy of the ion source was measured and problems concerning detection of neutral beams were studied. Various methods were used, specifically secondary electron emissivity of a metallic surface and ionization of a gas target with a low ionization voltage. The intensities of neutral beams as low as 10 eV are measured by a tubular electron multiplier and a lock-in amplifier.

Theoretical analysis and design of hydro-hammer with a jet actuator: An engineering application to improve the penetration rate of directional well drilling in hard rock formations.

PubMed

He, Jiang-Fu; Liang, Yun-Pei; Li, Li-Jia; Luo, Yong-Jiang

2018-01-01

Rapid horizontal directional well drilling in hard or fractured formations requires efficient drilling technology. The penetration rate of conventional hard rock drilling technology in horizontal directional well excavations is relatively low, resulting in multiple overgrinding of drill cuttings in bottom boreholes. Conventional drilling techniques with reamer or diamond drill bit face difficulties due to the long construction periods, low penetration rates, and high engineering costs in the directional well drilling of hard rock. To improve the impact energy and penetration rate of directional well drilling in hard formations, a new drilling system with a percussive and rotary drilling technology has been proposed, and a hydro-hammer with a jet actuator has also been theoretically designed on the basis of the impulse hydro-turbine pressure model. In addition, the performance parameters of the hydro-hammer with a jet actuator have been numerically and experimentally analyzed, and the influence of impact stroke and pumped flow rate on the motion velocity and impact energy of the hydro-hammer has been obtained. Moreover, the designed hydro-hammer with a jet actuator has been applied to hard rock drilling in a trenchless drilling program. The motion velocity of the hydro-hammer ranges from 1.2 m/s to 3.19 m/s with diverse flow rates and impact strokes, and the motion frequency ranges from 10 Hz to 22 Hz. Moreover, the maximum impact energy of the hydro-hammer is 407 J, and the pumped flow rate is 2.3 m3/min. Thus, the average penetration rate of the optimized hydro-hammer improves by over 30% compared to conventional directional drilling in hard rock formations.

Theoretical analysis and design of hydro-hammer with a jet actuator: An engineering application to improve the penetration rate of directional well drilling in hard rock formations

PubMed Central

He, Jiang-fu; Li, Li-jia; Luo, Yong-jiang

2018-01-01

Rapid horizontal directional well drilling in hard or fractured formations requires efficient drilling technology. The penetration rate of conventional hard rock drilling technology in horizontal directional well excavations is relatively low, resulting in multiple overgrinding of drill cuttings in bottom boreholes. Conventional drilling techniques with reamer or diamond drill bit face difficulties due to the long construction periods, low penetration rates, and high engineering costs in the directional well drilling of hard rock. To improve the impact energy and penetration rate of directional well drilling in hard formations, a new drilling system with a percussive and rotary drilling technology has been proposed, and a hydro-hammer with a jet actuator has also been theoretically designed on the basis of the impulse hydro-turbine pressure model. In addition, the performance parameters of the hydro-hammer with a jet actuator have been numerically and experimentally analyzed, and the influence of impact stroke and pumped flow rate on the motion velocity and impact energy of the hydro-hammer has been obtained. Moreover, the designed hydro-hammer with a jet actuator has been applied to hard rock drilling in a trenchless drilling program. The motion velocity of the hydro-hammer ranges from 1.2 m/s to 3.19 m/s with diverse flow rates and impact strokes, and the motion frequency ranges from 10 Hz to 22 Hz. Moreover, the maximum impact energy of the hydro-hammer is 407 J, and the pumped flow rate is 2.3 m3/min. Thus, the average penetration rate of the optimized hydro-hammer improves by over 30% compared to conventional directional drilling in hard rock formations. PMID:29768421

Self-organized microstructures induced by MeV ion beam on silicon surface

NASA Astrophysics Data System (ADS)

Ahmad, Muthanna

2017-02-01

Micro patterning of self organized structure on silicon surface is induced by ion implantation of energetic (MeV) copper ions. This work reports for the first time the ability of using energetic ions for producing highly ordered ripples and dots of micro sizes. The experiments are realized at the Tandem ion beam accelerator (3 MV) at the IBA laboratory of the Atomic Energy Commission of Syria. Similarly to nano patterning formed by slow ions, the formation of micro patterned structures dots and ripples is observed to be depending on the angle of ion beam incidence, energy and ion fluence. The observation of such microstructures formation is limited to a range of ion energies (few MeV) at fluence higher than 1.75 × 1017 ion cm-2. The patterned surface layer is completely amorphousized by the ion implantation. Shadowing effect is observed in the formation of microripples and superstructures in the top of ripples. The superstructure develops new morphology that is not observed before. This morphology has butterfly shape with symmetry in its structure.

Primordial Black Holes from Supersymmetry in the Early Universe.

PubMed

Cotner, Eric; Kusenko, Alexander

2017-07-21

Supersymmetric extensions of the standard model generically predict that in the early Universe a scalar condensate can form and fragment into Q balls before decaying. If the Q balls dominate the energy density for some period of time, the relatively large fluctuations in their number density can lead to formation of primordial black holes (PBH). Other scalar fields, unrelated to supersymmetry, can play a similar role. For a general charged scalar field, this robust mechanism can generate black holes over the entire mass range allowed by observational constraints, with a sufficient abundance to account for all dark matter in some parameter ranges. In the case of supersymmetry the mass range is limited from above by 10^{23}  g. We also comment on the role that topological defects can play for PBH formation in a similar fashion.

Reactions in Nitroimidazole and Methylnitroimidazole Triggered by Low-Energy (0-8 eV) Electrons.

PubMed

Tanzer, Katrin; Feketeová, Linda; Puschnigg, Benjamin; Scheier, Paul; Illenberger, Eugen; Denifl, Stephan

2015-06-25

Low-energy electrons (0-8 eV) effectively decompose 4-nitroimidazole (4NI) and the two methylated isomers 1-methyl-5-nitroimidazole and 1-methyl-4-nitroimidazole via dissociative electron attachment (DEA). The involved unimolecular decompositions range from simple bond cleavages (loss of H(•), formation of NO2(-)) to complex reactions possibly leading to a complete degradation of the target molecule (formation of CN(-), etc.). At energies below 2 eV, the entire rich chemistry induced by DEA is completely quenched by methylation, as demonstrated in a previous communication (Tanzer, K.; Feketeová, L.; Puschnigg, B.; Scheier, P.; Illenberger. E.; Denifl, S. Angew. Chem., Int. Ed. 2014, 53, 12240). The observation that in 4NI neutral radicals and radical anions are formed via DEA at high efficiency already at threshold (0 eV) may have significant implications for the development of nitroimidazole-based radiosensitizers in tumor radiation therapy.

Flux threshold determination for tungsten nano-fuzz formation using an 80 eV He-ion beam

NASA Astrophysics Data System (ADS)

Meyer, Fred W.; Bannister, Mark E.; Parish, Chad M.

2017-10-01

At the ORNL Multicharged Ion Research Facility (MIRF), we have extended our investigation of flux thresholds for He-ion induced nano-fuzz formation on hot tungsten surfaces down to plasma-edge-relevant energies of 80 eV. We measured the size of the incident ion beam by accurate flux-profile measurements, and the size of the region where tungsten nano-fuzz was formed by post-exposure SEM surface analysis and real-time monitoring of the hot W surface-emissivity change throughout the beam exposure. If tungsten nano-fuzz formation had a fluence threshold, the size of the observed nano-fuzz region would be expected to increase with exposure time, eventually filling the entire ion beam spot. Instead, we found that the region of nano-fuzz formation (1) was always smaller than the beam spot itself and (2) did not increase in size with time, i.e. with accumulated He ion fluence. By comparison of the flux profile and the spatial extent of the fuzz region we determined a flux threshold of 9.5 +-3×1019/m2s at 80 eV He ion impact energy. We show that the observed flux-threshold energy dependence for nano-fuzz formation, which we have now mapped out from 80 eV to 8.5 keV, is well reproduced by the combined energy dependences of He-ion reflection, He-ion range and target-damage creation, determined using SRIM. Research sponsored by the LDRD program at ORNL, managed by UT-Battelle for the USDOE, and by the DOE OFES.

Kinetics of carotenoids degradation and furosine formation in dried apricots (Prunus armeniaca L.).

PubMed

Fratianni, A; Niro, S; Messia, M C; Cinquanta, L; Panfili, G; Albanese, D; Di Matteo, M

2017-09-01

The kinetics of carotenoid and color degradation, as well as furosine formation, were investigated in apricot fruits during convective heating at 50, 60 and 70°C. Degradation of carotenoids and color, expressed as total color difference (TCD), followed a first and zero order kinetic, respectively. The activation energy (Ea) for carotenoids degradation ranged from 73.7kJ/mol for 13-cis-β-carotene to 120.7kJ/mol for lutein, being about 91kJ/mol for all-trans-β-carotene. Violaxanthin and anteraxanthin were the most susceptible to thermal treatment. The furosine evolution was fitted at zero order kinetic model. The Ea for furosine formation was found to be 83.3kJ/mol and the Q 10 (temperature coefficient) varied from 1.59 to 4.14 at the temperature ranges 50-60°C and 60-70°C, respectively. Copyright © 2016 Elsevier Ltd. All rights reserved.

Rotational Spectrum, Conformational Composition, and Quantum Chemical Calculations of Cyanomethyl Formate (HC(O)OCH2C≡N), a Compound of Potential Astrochemical Interest.

PubMed

Samdal, Svein; Møllendal, Harald; Carles, Sophie

2015-08-27

The rotational spectrum of cyanomethyl formate (HC(O)OCH2C≡N) has been recorded in the 12–123 GHz spectral range. The spectra of two conformers were assigned. The rotamer denoted I has a symmetry plane and two out-of plane hydrogen atoms belonging to the cyanomethyl (CH2CN) moiety. In the conformer called II, the cyanomethyl group is rotated 80.3° out of this plane. Conformer I has an energy that is 1.4(6) kJ/mol lower than the energy of II according to relative intensity measurements. A large number of rotational transitions have been assigned for the ground and vibrationally excited states of the two conformers and accurate spectroscopic constants have been obtained. These constants should predict frequencies of transitions outside the investigated spectral range with a very high degree of precision. It is suggested that cyanomethyl formate is a potential interstellar compound. This suggestion is based on the fact that its congener methyl formate (HC(O)OCH3) exists across a large variety of interstellar environments and the fact that cyanides are very prevalent in the Universe. The experimental work has been augmented by high-level quantum chemical calculations. The CCSD/cc-pVQZ calculations are found to predict structures of the two forms that are very close to the Born–Oppenheimer equilibrium structures. MP2/cc-pVTZ predictions of several vibration–rotation interaction constants were generally found to be rather inaccurate. A gas-phase reaction between methyl formate and the cyanomethyl radical CH2CN to produce a hydrogen atom and cyanomethyl formate was mimicked using MP2/cc-pVTZ calculations. It was found that this reaction is not favored thermodynamically. It is also conjectured that the possible formation of cyanomethyl formate might be catalyzed and take place on interstellar particles.

Gallium diffusion in zinc oxide via the paired dopant-vacancy mechanism

NASA Astrophysics Data System (ADS)

Sky, T. N.; Johansen, K. M.; Riise, H. N.; Svensson, B. G.; Vines, L.

2018-02-01

Isochronal and isothermal diffusion experiments of gallium (Ga) in zinc oxide (ZnO) have been performed in the temperature range of 900-1050 °C. The samples used consisted of a sputter-deposited and highly Ga-doped ZnO film at the surface of a single-crystal bulk material. We use a novel reaction diffusion (RD) approach to demonstrate that the diffusion behavior of Ga in ZnO is consistent with zinc vacancy (VZn) mediation via the formation and dissociation of GaZnVZn complexes. In the RD modeling, experimental diffusion data are fitted utilizing recent density-functional-theory estimates of the VZn formation energy and the binding energy of GaZnVZn. From the RD modeling, a migration energy of 2.3 eV is deduced for GaZnVZn, and a total/effective activation energy of 3.0 eV is obtained for the Ga diffusion. Furthermore, and for comparison, employing the so-called Fair model, a total/effective activation energy of 2.7 eV is obtained for the Ga diffusion, reasonably close to the total value extracted from the RD-modeling.

Rapid gas hydrate formation processes: Will they work?

DOE PAGES

Brown, Thomas D.; Taylor, Charles E.; Bernardo, Mark P.

2010-06-07

Researchers at DOE’s National Energy Technology Laboratory (NETL) have been investigating the formation of synthetic gas hydrates, with an emphasis on rapid and continuous hydrate formation techniques. The investigations focused on unconventional methods to reduce dissolution, induction, nucleation and crystallization times associated with natural and synthetic hydrates studies conducted in the laboratory. Numerous experiments were conducted with various high-pressure cells equipped with instrumentation to study rapid and continuous hydrate formation. The cells ranged in size from 100 mL for screening studies to proof-of-concept studies with NETL’s 15-Liter Hydrate Cell. The results from this work demonstrate that the rapid and continuousmore » formation of methane hydrate is possible at predetermined temperatures and pressures within the stability zone of a Methane Hydrate Stability Curve.« less

Communication: Classical threshold law for ion-neutral-neutral three-body recombination

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

Pérez-Ríos, Jesús; Greene, Chris H.

2015-07-28

A very recently method for classical trajectory calculations for three-body collision [Pérez-Ríos et al., J. Chem. Phys. 140, 044307 (2014)] has been applied to describe ion-neutral-neutral ternary processes for low energy collisions: 0.1 mK–10 mK. As a result, a threshold law for the three-body recombination cross section is obtained and corroborated numerically. The derived threshold law predicts the formation of weakly bound dimers, with binding energies comparable to the collision energy of the collisional partners. In this low energy range, this analysis predicts that molecular ions should dominate over molecular neutrals as the most products formed.

In-N-Out: The Gas Cycle from Dwarfs to Spiral Galaxies

NASA Astrophysics Data System (ADS)

Christensen, Charlotte R.; Davé, Romeel; Governato, Fabio; Pontzen, Andrew; Brooks, Alyson; Munshi, Ferah; Quinn, Thomas; Wadsley, James

2016-06-01

We examine the scalings of galactic outflows with halo mass across a suite of 20 high-resolution cosmological zoom galaxy simulations covering halo masses in the range {10}9.5{--}{10}12 {M}⊙ . These simulations self-consistently generate outflows from the available supernova energy in a manner that successfully reproduces key galaxy observables, including the stellar mass-halo mass, Tully-Fisher, and mass-metallicity relations. We quantify the importance of ejective feedback to setting the stellar mass relative to the efficiency of gas accretion and star formation. Ejective feedback is increasingly important as galaxy mass decreases; we find an effective mass loading factor that scales as {v}{{circ}}-2.2, with an amplitude and shape that are invariant with redshift. These scalings are consistent with analytic models for energy-driven wind, based solely on the halo potential. Recycling is common: about half of the outflow mass across all galaxy masses is later reaccreted. The recycling timescale is typically ˜1 Gyr, virtually independent of halo mass. Recycled material is reaccreted farther out in the disk and with typically ˜2-3 times more angular momentum. These results elucidate and quantify how the baryon cycle plausibly regulates star formation and alters the angular momentum distribution of disk material across the halo mass range where most cosmic star formation occurs.

Hot-atom versus Eley-Rideal dynamics in hydrogen recombination on Ni(100). I. The single-adsorbate case.

PubMed

Martinazzo, R; Assoni, S; Marinoni, G; Tantardini, G F

2004-05-08

We compare the efficiency of the Eley-Rideal (ER) reaction with the formation of hot-atom (HA) species in the simplest case, i.e., the scattering of a projectile off a single adsorbate, considering the Hydrogen and Hydrogen-on-Ni(100) system. We use classical mechanics and the accurate embedded diatomics-in-molecules potential to study the collision system over a wide range of collision energies (0.10-1.50 eV), both with a rigid and a nonrigid Ni substrate and for impact on the occupied and neighboring empty cells. In the rigid model metastable and truly bound hot-atoms occur and we find that the cross section for the formation of bound hot-atoms is considerably higher than that for the ER reaction over the whole range of collision energies examined. Metastable hot-atoms form because of the inefficient energy transfer to the adsorbate and have lifetimes of the order 0.1-0.7 ps, depending on the collision energy. When considering the effects of lattice vibrations we find, on average, a consistent energy transfer to the substrate, say 0.1-0.2 eV, which forced us to devise a two-step dynamical model to get rid of the problems associated with the use of periodic boundary conditions. Results for long-lived HA formation due to scattering on the occupied cell at a surface temperature of 120 K agree well with those of the rigid model, suggesting that in the above process the substrate plays only a secondary role and further calculations at surface temperatures of 50 and 300 K are in line with these findings. However, considerably high cross sections for formation of long-lived hot-atoms result also from scattering off the neighboring cells where the energy transfer to the lattice cannot be neglected. Metastable hot-atoms are reduced in number and have usually lifetimes shorter than those of the rigid-model, say less than 0.3 ps. In addition, ER cross sections are only slightly affected by the lattice motion and show a little temperature dependence. Finally, we find also that absorption and reflection strongly depend on the correct consideration of lattice vibrations and the occurrence of trapping. (c) 2004 American Institute of Physics.

Ion-neutral chemistry at ultralow energies: dynamics of reactive collisions between laser-cooled Ca+ ions and Rb atoms in an ion-atom hybrid trap†

NASA Astrophysics Data System (ADS)

Hall, Felix H. J.; Eberle, Pascal; Hegi, Gregor; Raoult, Maurice; Aymar, Mireille; Dulieu, Olivier; Willitsch, Stefan

2013-08-01

Cold chemical reactions between laser-cooled Ca+ ions and Rb atoms were studied in an ion-atom hybrid trap. Reaction rate constants were determined in the range of collision energies ⟨E coll⟩/k B=20 mK-20 K. The lowest energies were achieved in experiments using single localised Ca+ ions. Product branching ratios were studied using resonant-excitation mass spectrometry. The dynamics of the reactive processes in this system (non-radiative and radiative charge transfer as well as radiative association leading to the formation of CaRb+ molecular ions) have been analysed using high-level quantum-chemical calculations of the potential energy curves of CaRb+ and quantum-scattering calculations for the radiative channels. For the present low-energy scattering experiments, it is shown that the energy dependence of the reaction rate constants is governed by long-range interactions in line with the classical Langevin model, but their magnitude is determined by short-range non-adiabatic and radiative couplings which only weakly depend on the asymptotic energy. The quantum character of the collisions is predicted to manifest itself in the occurrence of narrow shape resonances at well-defined collision energies. The present results highlight both universal and system-specific phenomena in cold ion-neutral reactive collisions.

Nanoplasma Formation by High Intensity Hard X-rays

PubMed Central

Tachibana, T.; Jurek, Z.; Fukuzawa, H.; Motomura, K.; Nagaya, K.; Wada, S.; Johnsson, P.; Siano, M.; Mondal, S.; Ito, Y.; Kimura, M.; Sakai, T.; Matsunami, K.; Hayashita, H.; Kajikawa, J.; Liu, X.-J.; Robert, E.; Miron, C.; Feifel, R.; Marangos, J. P.; Tono, K.; Inubushi, Y.; Yabashi, M.; Son, S.-K.; Ziaja, B.; Yao, M.; Santra, R.; Ueda, K.

2015-01-01

Using electron spectroscopy, we have investigated nanoplasma formation from noble gas clusters exposed to high-intensity hard-x-ray pulses at ~5 keV. Our experiment was carried out at the SPring-8 Angstrom Compact free electron LAser (SACLA) facility in Japan. Dedicated theoretical simulations were performed with the molecular dynamics tool XMDYN. We found that in this unprecedented wavelength regime nanoplasma formation is a highly indirect process. In the argon clusters investigated, nanoplasma is mainly formed through secondary electron cascading initiated by slow Auger electrons. Energy is distributed within the sample entirely through Auger processes and secondary electron cascading following photoabsorption, as in the hard x-ray regime there is no direct energy transfer from the field to the plasma. This plasma formation mechanism is specific to the hard-x-ray regime and may, thus, also be important for XFEL-based molecular imaging studies. In xenon clusters, photo- and Auger electrons contribute more significantly to the nanoplasma formation. Good agreement between experiment and simulations validates our modelling approach. This has wide-ranging implications for our ability to quantitatively predict the behavior of complex molecular systems irradiated by high-intensity hard x-rays. PMID:26077863

Faraday efficiency and mechanism of electrochemical surface reactions: CO2 reduction and H2 formation on Pt(111).

PubMed

Hussain, Javed; Jónsson, Hannes; Skúlason, Egill

2016-12-22

An atomic scale model of the electrical double layer is used to calculate the mechanism and rate of electrochemical reduction of CO 2 as well as H 2 formation at a Pt(111) electrode. The water layer contains solvated protons and the electrode has excess electrons at the surface. Density functional theory within the generalized gradient approximation is used to describe the electronic structure while the mechanism and activation energy of the various elementary reactions is obtained by calculating minimum energy paths using the nudged elastic band method. The applied electrical potential is deduced from the calculated work function. The optimal reaction mechanism for CO 2 reduction to either methane or methanol is found and the estimated rate compared with that of the competing reaction, H 2 formation. When the free energy of only the intermediates and reactants is taken into account, not the activation energy, Pt(111) would seem to be a good electrocatalyst for CO 2 reduction, significantly better than Cu(111). This, however, contradicts experimental findings. Detailed calculations reported here show that the activation energy for CO 2 reduction is high for both Heyrovsky and Tafel mechanisms on Pt(111) in the relevant range of applied potential. The rate-limiting step of the Heyrovsky mechanism, *COOH + H + + e - → *CO + H 2 O, is estimated to have an activation energy of 0.95 eV at -0.9 V vs. standard hydrogen electrode. Under the same conditions, the activation energy for H 2 formation is estimated to be only 0.5 eV. This explains why attempts to reduce CO 2 using platinum electrodes have produced only H 2 . A comparison is made with analogous results for Cu(111) [J. Hussain et al., Procedia Comput. Sci., 2015, 51, 1865] where a reaction mechanism with low activation energy for CO 2 electroreduction to methane was identified. The difference between the two electrocatalysts is discussed.

Direct writing of birefringent elements by ultrafast laser nanostructuring in multicomponent glass

NASA Astrophysics Data System (ADS)

Fedotov, S. S.; Drevinskas, R.; Lotarev, S. V.; Lipatiev, A. S.; Beresna, M.; ČerkauskaitÄ--, A.; Sigaev, V. N.; Kazansky, P. G.

2016-02-01

Self-assembled nanostructures created by femtosecond laser irradiation are demonstrated in alkali-free aluminoborosilicate glass. The growth of the induced retardance associated with the nanograting formation is three orders of magnitude slower than in silica glass and is observed only within a narrow range of pulse energies. However, the strength of retardance asymptotically approaches the value typically measured in pure silica glass, which is attractive for practical applications. A similar intensity threshold for nanograting formation of about 1 TW/cm2 is observed for all glasses studied. The radially polarized vortex beam micro-converter designed as a space-variant quarter-wave retarder for the near-infrared spectral range is imprinted in commercial Schott AF32 glass.

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers

PubMed Central

Reimers, Jeffrey R.; Panduwinata, Dwi; Visser, Johan; Chin, Yiing; Tang, Chunguang; Goerigk, Lars; Ford, Michael J.; Sintic, Maxine; Sum, Tze-Jing; Coenen, Michiel J. J.; Hendriksen, Bas L. M.; Elemans, Johannes A. A. W.; Hush, Noel S.; Crossley, Maxwell J.

2015-01-01

Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-tetraalkylporphyrin self-assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorph-dependent dispersion-induced substrate−molecule interactions (e.g., −100 kcal mol−1 to −150 kcal mol−1 for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70–110 kcal mol−1) and entropy effects (25–40 kcal mol−1 at 298 K) favoring dissolution. Dielectric continuum models of the solvent are used, facilitating consideration of many possible SAM polymorphs, along with quantum mechanical/molecular mechanical and dispersion-corrected density functional theory calculations. These predict and interpret newly measured and existing high-resolution scanning tunnelling microscopy images of SAM structure, rationalizing polymorph formation conditions. A wide range of molecular condensed matter properties at room temperature now appear suitable for prediction and analysis using electronic structure calculations. PMID:26512115

Positronium formation at surfaces and studies towards the production of low energy antihydrogen

NASA Astrophysics Data System (ADS)

Cassidy, David Barry

A magnetically guided slow positron beam has been used to measure positronium formation fractions via spectroscopy of annihilation radiation. Positrons with energies in the range 0-3 keV were implanted into tungsten, copper, magnesium oxide powder and silica aerogel targets at room temperature and at cryogenic temperatures ( 30 K). This was done with and without nitrogen gas condensed on the surface of these materials. The resulting gamma rays were detected by a CsI detector and an associated PC-based spectroscopy system. In most cases studied the measured energy dependence of the positronium fractions was consistent with previous similar work, however, anomalous behaviour was found in some of the data when gas was condensed on metal surfaces. Using the same positron beam initial measurements of positronium energy distributions have been made. This was accomplished using a HPGe detector to measure the Doppler shift of the energy' of the positronium annihilation radiation. This novel technique has not yet been refined and estimates of its potential are reported. A Monte Carlo simulation of the reaction to form antihydrogen by positronium impact upon antiprotons has been undertaken. Total and differential cross sections have been utilised as input to the simulation which models the conditions foreseen in planned antihydrogen formation experiments using antiprotons and positrons held in Penning traps. Thus, predictions of antihydrogen production rates, angular distributions and the variation of the mean antihydrogen temperature as a function of the incident positronium energy have been made.

Kinetics of pattern formation in symmetric diblock copolymer melts

NASA Astrophysics Data System (ADS)

Ren, Yongzhi; Müller, Marcus

2018-05-01

In equilibrium, copolymers self-assemble into spatially modulated phases with long-range order. When the system is quenched far below the order-disorder transition temperature, however, such an idealized, defect-free structure is difficult to obtain in experiments and simulations, instead a fingerprint-like structure forms. The relaxation toward long-range order is very protracted because it involves numerous thermally activated processes, and the rugged free-energy landscape has been likened to that of glass-forming systems. Using large-scale particle-based simulations of high-aspect-ratio, quasi-two-dimensional systems with periodic boundary condition, we study the kinetics of structure formation in symmetric, lamella-forming diblock copolymers after a quench from the disordered state. We characterize the ordering process by the correlation length of the lamellar structure and its Euler characteristic and observe that the growth of the correlation length and the rate of change of the Euler characteristic significantly slow down in the range of incompatibilities, 15 ≤ χN ≤ 20, studied. The increase of the time scale of ordering is, however, gradual. The density fields of snapshots of the particle-based simulations are used as starting values for self-consistent field theory (SCFT) calculations. The latter converge to the local, metastable minimum of the free-energy basin. This combination of particle-based simulations and SCFT calculations allows us to relate an instantaneous configuration of the particle-based model to a corresponding metastable free-energy minimum of SCFT—the inherent morphology—and we typically observe that a change of a free-energy basin is associated with a change of the Euler characteristic of the particle-based morphology, i.e., changes of free-energy basins are correlated to changes of the domain topology. Subsequently, we employ the string method in conjunction with SCFT to study the minimum free-energy paths (MFEPs) of changes of the domain topology. Since the time scales of relaxing toward the inherent morphology within a free-energy basin and jumps between free-energy basins are not well separated, the MFEP may overestimate the barriers encountered in the course of ordering.

Energy balance and assessment of the pressure build-up around a bolt fastener due to sparking during a lightning impact

NASA Astrophysics Data System (ADS)

Teulet, Philippe; Billoux, Tommy; Cressault, Yann; Masquère, Mathieu; Gleizes, Alain; Revel, Ivan; Lepetit, Bruno; Peres, Gilles

2017-03-01

This work is devoted to the calculation of the energy balance associated with the formation of an electric arc between the bolt shank and an inner structural part of the fuselage during a lightning strike. Assessment of the pressure build-up in the confined volume around the bolt fastener has also been performed. This pressure rise comes from the temperature increase and from the mass density increase (melting and vaporisation of materials). Previous electrical measurements performed by Airbus Group during a lightning test campaign have been used to calculate the total available electrical energy. The energies necessary for melting and vaporisation of bolt and rib are derived from thermodynamic properties of aluminium and titanium. A numerical code has been developed to determine the chemical composition (under the local thermodynamic equilibrium [LTE] assumption) and the internal energy of the plasma for air-Al/Ti mixtures. Plasma and material radiation losses and heat conduction losses have also been evaluated. Finally, an analytical model has been implemented to determine the overpressure as a function of the deposited electrical energy, the energy involved in the arc formation, the energy necessary for melting and the plasma composition and mass density. With this approach, maximum pressure values are in the range 200-330 bars.

Formation of the high-energy ion population in the earth's magnetotail: spacecraft observations and theoretical models

NASA Astrophysics Data System (ADS)

Artemyev, A. V.; Vasko, I. Y.; Lutsenko, V. N.; Petrukovich, A. A.

2014-10-01

We investigate the formation of the high-energy (E ∈ [20,600] keV) ion population in the earth's magnetotail. We collect statistics of 4 years of Interball / Tail observations (1995-1998) in the vicinity of the neutral plane in the magnetotail region (X <-17 RE, |Y| ≤ 20 RE in geocentric solar magnetospheric (GSM) system). We study the dependence of high-energy ion spectra on the thermal-plasma parameters (the temperature Ti and the amplitude of bulk velocity vi) and on the magnetic-field component Bz. The ion population in the energy range E ∈ [20,600] keV can be separated in the thermal core and the power-law tail with the slope (index) ~ -4.5. Fluxes of the high-energy ion population increase with the growth of Bz, vi and especially Ti, but spectrum index seems to be independent on these parameters. We have suggested that the high-energy ion population is generated by small scale transient processes, rather than by the global reconfiguration of the magnetotail. We have proposed the relatively simple and general model of ion acceleration by transient bursts of the electric field. This model describes the power-law energy spectra and predicts typical energies of accelerated ions.

Geohydrology of the proposed Waste Isolation Pilot Plant site, Los Medanos area, southeastern New Mexico

USGS Publications Warehouse

Mercer, Jerry W.

1983-01-01

Geohydrologic data have been collected in the Los Medanos area at the U.S. Department of Energy 's proposed Waste Isolation Pilot Plant (WIPP) site in southeastern New Mexico since 1975 as part of an intensive study evaluating the feasibility of storing defense-associated nuclear wastes within the bedded salt of the Salado Formation of Permian age. Drilling and hydrologic testing have identified three principal water-producing zones above the salt, including the Rustler-Salado Formational contact and the Culebra and Magenta Dolomite Members of the Permian Rustler Formation. Below the bedded salt there is another water-bearing zone, the channel sandstones of the Bell Canyon formation of the Permian Delaware Mountain Group. Most data collected from 33 hydrologic test holes indicate that the water-bearing zones are characterized by low transmissivities and contain slightly saline to briny water. Data collected from drill-stem tests in the Bell Canyon Formation indicate the channel sandstones have hydraulic conductivities ranging from 0.02 to 0.36 feet per day grade vertically and laterally into siltstones and shales of very low permeability. The Rustler Formation contains the principal water-producing zones identified at the WIPP site. The Rustler-Salado formational contact has the least transmissivity, ranging from 0.00003 to 0.003 feet squared per day. The Culebra Dolomite is the most productive unit at the WIPP site with transmissivities ranging from 0.001 to 73 feet squared per day; the greater values result from fracturing in the dolomite created by dissolution of underlying halite. Minute vertical permeabilities prevent movement of water between hydrologic units. (USGS)

Changing the Game?: Emissions and Market Implications of New Natural Gas Supplies

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

Huntington, Hillard G.

This study evaluates the channels through which shale formations and new natural gas supplies can change energy, economic and environmental opportunities within North America. It concludes that continued shale gas development within North America is likely to have more sweeping impacts on future energy prices than on the economy or the environment. This evaluation was conducted by a working group of 50 experts and advisors from a range of diverse universities, research institutes, corporations and government agencies. Support for the study’s conclusions came from 14 different expert teams using their own energy-economy models.

Magnetic properties of point defects in proton irradiated diamond

NASA Astrophysics Data System (ADS)

Makgato, T. N.; Sideras-Haddad, E.; Ramos, M. A.; García-Hernández, M.; Climent-Font, A.; Zucchiatti, A.; Muñoz-Martin, A.; Shrivastava, S.; Erasmus, R.

2016-09-01

We investigate the magnetic properties of ultra-pure type-IIa diamond following irradiation with proton beams of ≈1-2 MeV energy. SQUID magnetometry indicate the formation of Curie type paramagnetism according to the Curie law. Raman and Photoluminescence spectroscopy measurements show that the primary structural features created by proton irradiation are the centers: GR1, ND1, TR12 and 3H. The Stopping and Range of Ions in Matter (SRIM) Monte Carlo simulations together with SQUID observations show a strong correlation between vacancy production, proton fluence and the paramagnetic factor. At an average surface vacancy spacing of ≈1-1.6 nm and bulk (peak) vacancy spacing of ≈0.3-0.5 nm Curie paramagnetism is induced by formation of ND1 centres with an effective magnetic moment μeff~(0.1-0.2)μB. No evidence of long range magnetic ordering is observed in the temperature range 4.2-300 K.

Energetic, structural and electronic properties of metal vacancies in strained AlN/GaN interfaces.

PubMed

Kioseoglou, J; Pontikis, V; Komninou, Ph; Pavloudis, Th; Chen, J; Karakostas, Th

2015-04-01

AlN/GaN heterostructures have been studied using density-functional pseudopotential calculations yielding the formation energies of metal vacancies under the influence of local interfacial strains, the associated charge distribution and the energies of vacancy-induced electronic states. Interfaces are built normal to the polar <0 0 0 1> direction of the wurtzite structure by joining two single crystals of AlN and GaN that are a few atomic layers thick; thus, periodic boundary conditions generate two distinct heterophase interfaces. We show that the formation energy of vacancies is a function of their distance from the interfaces: the vacancy-interface interaction is found repulsive or attractive, depending on the type of the interface. When the interaction is attractive, the vacancy formation energy decreases with increasing the associated electric charge, and hence the equilibrium vacancy concentration at the interface is greater. This finding can reveal the well-known morphological differences existing between the two types of investigated interfaces. Moreover, we found that the electric charge is strongly localized around the Ga vacancy, while in the case of Al vacancies is almost uniformly distributed throughout the AlN/GaN heterostructure. Crucially, for the applications of heterostructures, metal vacancies introduce deep states in the calculated bandgap at energy levels from 0.5 to 1 eV above the valence band maximum (VBM). It is, therefore, predicted that vacancies could initiate 'green luminescence' i.e. light emission in the energy range of 2.5 eV stemming from electronic transitions between these extra levels, and the conduction band, or energy levels, due to shallow donors.

Spatially Resolving the Very High Energy Emission from MGRO J2019+37 with VERITAS

NASA Astrophysics Data System (ADS)

Aliu, E.; Aune, T.; Behera, B.; Beilicke, M.; Benbow, W.; Berger, K.; Bird, R.; Bouvier, A.; Buckley, J. H.; Bugaev, V.; Cerruti, M.; Chen, X.; Ciupik, L.; Connolly, M. P.; Cui, W.; Dumm, J.; Dwarkadas, V. V.; Errando, M.; Falcone, A.; Federici, S.; Feng, Q.; Finley, J. P.; Fleischhack, H.; Fortin, P.; Fortson, L.; Furniss, A.; Galante, N.; Gillanders, G. H.; Gotthelf, E. V.; Griffin, S.; Griffiths, S. T.; Grube, J.; Gyuk, G.; Hanna, D.; Holder, J.; Hughes, G.; Humensky, T. B.; Johnson, C. A.; Kaaret, P.; Kargaltsev, O.; Kertzman, M.; Khassen, Y.; Kieda, D.; Krennrich, F.; Lang, M. J.; Madhavan, A. S.; Maier, G.; McArthur, S.; McCann, A.; Millis, J.; Moriarty, P.; Mukherjee, R.; Nieto, D.; O'Faoláin de Bhróithe, A.; Ong, R. A.; Otte, A. N.; Pandel, D.; Park, N.; Pohl, M.; Popkow, A.; Prokoph, H.; Quinn, J.; Ragan, K.; Rajotte, J.; Reyes, L. C.; Reynolds, P. T.; Richards, G. T.; Roache, E.; Roberts, M.; Sembroski, G. H.; Shahinyan, K.; Smith, A. W.; Staszak, D.; Telezhinsky, I.; Tucci, J. V.; Tyler, J.; Vincent, S.; Wakely, S. P.; Weinstein, A.; Welsing, R.; Wilhelm, A.; Williams, D. A.; Zitzer, B.

2014-06-01

We present very high energy (VHE) imaging of MGRO J2019+37 obtained with the VERITAS observatory. The bright extended (~2°) unidentified Milagro source is located toward the rich star formation region Cygnus-X. MGRO J2019+37 is resolved into two VERITAS sources. The faint, point-like source VER J2016+371 overlaps CTB 87, a filled-center remnant (SNR) with no evidence of a supernova remnant shell at the present time. Its spectrum is well fit in the 0.65-10 TeV energy range by a power-law model with photon index 2.3 ± 0.4. VER J2019+378 is a bright extended (~1°) source that likely accounts for the bulk of the Milagro emission and is notably coincident with PSR J2021+3651 and the star formation region Sh 2-104. Its spectrum in the range 1-30 TeV is well fit with a power-law model of photon index 1.75 ± 0.3, among the hardest values measured in the VHE band, comparable to that observed near Vela-X. We explore the unusual spectrum and morphology in the radio and X-ray bands to constrain possible emission mechanisms for this source.

Recent progress in simulating galaxy formation from the largest to the smallest scales

NASA Astrophysics Data System (ADS)

Faucher-Giguère, Claude-André

2018-05-01

Galaxy formation simulations are an essential part of the modern toolkit of astrophysicists and cosmologists alike. Astrophysicists use the simulations to study the emergence of galaxy populations from the Big Bang, as well as the formation of stars and supermassive black holes. For cosmologists, galaxy formation simulations are needed to understand how baryonic processes affect measurements of dark matter and dark energy. Owing to the extreme dynamic range of galaxy formation, advances are driven by novel approaches using simulations with different tradeoffs between volume and resolution. Large-volume but low-resolution simulations provide the best statistics, while higher-resolution simulations of smaller cosmic volumes can be evolved with self-consistent physics and reveal important emergent phenomena. I summarize recent progress in galaxy formation simulations, including major developments in the past five years, and highlight some key areas likely to drive further advances over the next decade.

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

Ayob, M. T. M.; Ahmad, A. F.; Mohd, H. M. K.

Coral-spherical-shaped of copper oxide nanoparticles have been successfully synthesized with different ratios of triethanolamine:ethylenediamine surfactant under ultrasonic condition. By controlling the amplitude of the ultrasonic radiation and concentration of metal salt precursors and surfactant, the formation of CuO nanospheres was obtained. Energy dispersive X-ray spectrum confirmed that Cu and O are the only elementary components present with a ratio of approximately 1:1. Furthermore, X-ray powder diffraction spectra for all the examined ratios of CuO showed well crystalline structures. UV-Vis spectroscopy was utilized to estimate the band gap energies of the CuO nanoparticles produced, which were found to be in themore » range of 2.74 eV to 2.95 eV. The field emission scanning electron micrographs of these nanospheres showed that their dimensions were in the range of 5-30 nm. These results indicate that the triethanolamine:ethylenediamine ratio plays an important role in the formation of different sized CuO nanoparticles, displaying a decrement in particle size with the increment in amount of triethanolamine ratios. This might be the key to synthesizing nanoparticles with specific sizes for various applications.« less

Hydrogen-vacancy-dislocation interactions in α-Fe

NASA Astrophysics Data System (ADS)

Tehranchi, A.; Zhang, X.; Lu, G.; Curtin, W. A.

2017-02-01

Atomistic simulations of the interactions between dislocations, hydrogen atoms, and vacancies are studied to assess the viability of a recently proposed mechanism for the formation of nanoscale voids in Fe-based steels in the presence of hydrogen. Quantum-mechanics/molecular-mechanics method calculations confirm molecular statics simulations based on embedded atom method (EAM) potential showing that individual vacancies on the compressive side of an edge dislocation can be transported with the dislocation as it glides. Molecular dynamics simulations based on EAM potential then show, however, that vacancy clusters in the glide plane of an approaching dislocation are annihilated or reduced in size by the creation of a double-jog/climb process that is driven by the huge reduction in energy accompanying vacancy annihilation. The effectiveness of annihilation/reduction processes is not reduced by the presence of hydrogen in the vacancy clusters because typical V-H cluster binding energies are much lower than the vacancy formation energy, except at very high hydrogen content in the cluster. Analysis of a range of configurations indicates that hydrogen plays no special role in stabilizing nanovoids against jog formation processes that shrink voids. Experimental observations of nanovoids on the fracture surfaces of steels must be due to as-yet undetermined processes.

Magnetohydrodynamic Turbulence in the Plasmoid-mediated Regime

NASA Astrophysics Data System (ADS)

Comisso, L.; Huang, Y.-M.; Lingam, M.; Hirvijoki, E.; Bhattacharjee, A.

2018-02-01

Magnetohydrodynamic turbulence and magnetic reconnection are ubiquitous in astrophysical environments. In most situations these processes do not occur in isolation but interact with each other. This renders a comprehensive theory of these processes highly challenging. Here we propose a theory of magnetohydrodynamic turbulence driven at a large scale that self-consistently accounts for the mutual interplay with magnetic reconnection occurring at smaller scales. Magnetic reconnection produces plasmoids (flux ropes) that grow from turbulence-generated noise and eventually disrupt the sheet-like structures in which they are born. The disruption of these structures leads to a modification of the turbulent energy cascade, which in turn exerts a feedback effect on the plasmoid formation via the turbulence-generated noise. The energy spectrum in this plasmoid-mediated range steepens relative to the standard inertial range and does not follow a simple power law. As a result of the complex interplay between turbulence and reconnection, we also find that the length scale that marks the beginning of the plasmoid-mediated range and the dissipation length scale do not obey true power laws. The transitional magnetic Reynolds number above which the plasmoid formation becomes statistically significant enough to affect the turbulent cascade is fairly modest, implying that plasmoids are expected to modify the turbulent path to dissipation in many astrophysical systems.

Magnetohydrodynamic Turbulence in the Plasmoid-mediated Regime

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

Comisso, L.; Huang, Y. -M.; Lingam, M.

Magnetohydrodynamic turbulence and magnetic reconnection are ubiquitous in astrophysical environments. In most situations these processes do not occur in isolation but interact with each other. This renders a comprehensive theory of these processes highly challenging. Here we propose a theory of magnetohydrodynamic turbulence driven at a large scale that self-consistently accounts for the mutual interplay with magnetic reconnection occurring at smaller scales. Magnetic reconnection produces plasmoids (flux ropes) that grow from turbulence-generated noise and eventually disrupt the sheet-like structures in which they are born. The disruption of these structures leads to a modification of the turbulent energy cascade, which inmore » turn exerts a feedback effect on the plasmoid formation via the turbulence-generated noise. The energy spectrum in this plasmoid-mediated range steepens relative to the standard inertial range and does not follow a simple power law. As a result of the complex interplay between turbulence and reconnection, we also find that the length scale that marks the beginning of the plasmoid-mediated range and the dissipation length scale do not obey true power laws. The transitional magnetic Reynolds number above which the plasmoid formation becomes statistically significant enough to affect the turbulent cascade is fairly modest, implying that plasmoids are expected to modify the turbulent path to dissipation in many astrophysical systems« less

Magnetohydrodynamic Turbulence in the Plasmoid-mediated Regime

DOE PAGES

Comisso, L.; Huang, Y. -M.; Lingam, M.; ...

2018-02-16

Magnetohydrodynamic turbulence and magnetic reconnection are ubiquitous in astrophysical environments. In most situations these processes do not occur in isolation but interact with each other. This renders a comprehensive theory of these processes highly challenging. Here we propose a theory of magnetohydrodynamic turbulence driven at a large scale that self-consistently accounts for the mutual interplay with magnetic reconnection occurring at smaller scales. Magnetic reconnection produces plasmoids (flux ropes) that grow from turbulence-generated noise and eventually disrupt the sheet-like structures in which they are born. The disruption of these structures leads to a modification of the turbulent energy cascade, which inmore » turn exerts a feedback effect on the plasmoid formation via the turbulence-generated noise. The energy spectrum in this plasmoid-mediated range steepens relative to the standard inertial range and does not follow a simple power law. As a result of the complex interplay between turbulence and reconnection, we also find that the length scale that marks the beginning of the plasmoid-mediated range and the dissipation length scale do not obey true power laws. The transitional magnetic Reynolds number above which the plasmoid formation becomes statistically significant enough to affect the turbulent cascade is fairly modest, implying that plasmoids are expected to modify the turbulent path to dissipation in many astrophysical systems« less

Entropy-driven crystal formation on highly strained substrates

PubMed Central

Savage, John R.; Hopp, Stefan F.; Ganapathy, Rajesh; Gerbode, Sharon J.; Heuer, Andreas; Cohen, Itai

2013-01-01

In heteroepitaxy, lattice mismatch between the deposited material and the underlying surface strongly affects nucleation and growth processes. The effect of mismatch is well studied in atoms with growth kinetics typically dominated by bond formation with interaction lengths on the order of one lattice spacing. In contrast, less is understood about how mismatch affects crystallization of larger particles, such as globular proteins and nanoparticles, where interparticle interaction energies are often comparable to thermal fluctuations and are short ranged, extending only a fraction of the particle size. Here, using colloidal experiments and simulations, we find particles with short-range attractive interactions form crystals on isotropically strained lattices with spacings significantly larger than the interaction length scale. By measuring the free-energy cost of dimer formation on monolayers of increasing uniaxial strain, we show the underlying mismatched substrate mediates an entropy-driven attractive interaction extending well beyond the interaction length scale. Remarkably, because this interaction arises from thermal fluctuations, lowering temperature causes such substrate-mediated attractive crystals to dissolve. Such counterintuitive results underscore the crucial role of entropy in heteroepitaxy in this technologically important regime. Ultimately, this entropic component of lattice mismatched crystal growth could be used to develop unique methods for heterogeneous nucleation and growth of single crystals for applications ranging from protein crystallization to controlling the assembly of nanoparticles into ordered, functional superstructures. In particular, the construction of substrates with spatially modulated strain profiles would exploit this effect to direct self-assembly, whereby nucleation sites and resulting crystal morphology can be controlled directly through modifications of the substrate. PMID:23690613

Re-Evaluating Geothermal Potential with GIS Methods and New Data: Williston Basin, North Dakota

NASA Astrophysics Data System (ADS)

Crowell, A. M.; Gosnold, W. D.; UND Geothermal Laboratory

2011-12-01

The University of North Dakota Geothermal Laboratory is working on the National Geothermal Data Aggregation project in conjunction with Southern Methodist University (SMU) and other partners, and funded by the Department of Energy to collect data for exploration and utilization of resources for geothermal power production. We have examined 10,951 wells in the Williston Basin to determine accurate methods for estimating power extraction potential in a sedimentary basin. The calculations we used involved defining the area of wells within designated ranges and calculating the geothermal fluid reservoir volume using porosity data from the North Dakota Geological Survey Wilson M. Laird Core Library. We defined the parameters for our calculations as: bottom-hole temperature (BHT), formation thickness data, surface area of the polygon around wells within the temperature range, and porosity data. The wells in each formation with a BHT over 90°C were imported into ArcGIS, buffered to 1.6 kilometers from centroid, and outlined with a polygon feature to define the surface area. We then included average formation thickness to determine an approximate volume for ten water and rock reservoirs. In calculating this available energy the following three assumptions were made; that 1/1000 of the water volume is available to use per year, that the temperature is lowered to 50°C during electrical power production, and that the efficiency of the binary power plant utilized is 14%. The estimated recoverable energy in the volume of rock containing geothermal fluids by temperature range is as follows: 1.32 x 108 MW for 90°-100° C, 1.92 x 108 MW for 100°-110° C, 2.15 x 108 MW for 110°-120° C, 2.4 x 108 MW for 120°-130° C, 1.4 x 108 MW for 130°-140° C, 4.95 x 107 MW for 140°-150° C, and 3.67 x 107 MW for 150° C and up.

Low Energy Positron Scattering, Transport, and Applications

NASA Astrophysics Data System (ADS)

Buckman, Stephen

2017-04-01

Relatively intense, high energy-resolution beams of low-energy positrons are now available through the use of buffer-gas (Surko) traps. These have led to measurements of interaction cross sections for a broad range of atoms and molecules, including molecules of biological interest. The increased energy resolution, and experimental techniques developed for scattering in strong magnetic fields has also enabled highly accurate measurements of discrete excitation processes such as electronic and vibrational excitation, positronium formation and ionization in a range of atomic and molecular species. This talk will review some of these measurements and discuss their application in new and sophisticated models of positron transport which aim, for example, to provide a better understanding of the atomic and molecular processes which occur when positrons are emitted in the body during a Positron Emission Tomography scan. This work is part of a broad collaboration between the ANU (James Sullivan, Joshua Machacek), Flinders University (Michael Brunger), James Cook University (Ronald White and co-workers) CSIC Madrid (Gustavo Garcia) and the Institute of Physics, Belgrade (Zoran Petrovic and colleagues).

UV-luminous, star-forming hosts of z ˜ 2 reddened quasars in the Dark Energy Survey

NASA Astrophysics Data System (ADS)

Wethers, C. F.; Banerji, M.; Hewett, P. C.; Lemon, C. A.; McMahon, R. G.; Reed, S. L.; Shen, Y.; Abdalla, F. B.; Benoit-Lévy, A.; Brooks, D.; Buckley-Geer, E.; Capozzi, D.; Carnero Rosell, A.; CarrascoKind, M.; Carretero, J.; Cunha, C. E.; D'Andrea, C. B.; da Costa, L. N.; DePoy, D. L.; Desai, S.; Doel, P.; Flaugher, B.; Fosalba, P.; Frieman, J.; García-Bellido, J.; Gerdes, D. W.; Gruen, D.; Gruendl, R. A.; Gschwend, J.; Gutierrez, G.; Honscheid, K.; James, D. J.; Jeltema, T.; Kuehn, K.; Kuhlmann, S.; Kuropatkin, N.; Lima, M.; Maia, M. A. G.; Marshall, J. L.; Martini, P.; Menanteau, F.; Miquel, R.; Nichol, R. C.; Nord, B.; Plazas, A. A.; Romer, A. K.; Sanchez, E.; Scarpine, V.; Schindler, R.; Schubnell, M.; Sevilla-Noarbe, I.; Smith, M.; Smith, R. C.; Soares-Santos, M.; Sobreira, F.; Suchyta, E.; Tarle, G.; Walker, A. R.

2018-04-01

We present the first rest-frame UV population study of 17 heavily reddened, high-luminosity [E(B - V)QSO ≳ 0.5; Lbol > 1046 erg s-1] broad-line quasars at 1.5 < z < 2.7. We combine the first year of deep, optical, ground-based observations from the Dark Energy Survey (DES) with the near-infrared VISTA Hemisphere Survey and UKIDSS Large Area Survey data, from which the reddened quasars were initially identified. We demonstrate that the significant dust reddening towards the quasar in our sample allows host galaxy emission to be detected at the rest-frame UV wavelengths probed by the DES photometry. By exploiting this reddening effect, we disentangle the quasar emission from that of the host galaxy via spectral energy distribution fitting. We find evidence for a relatively unobscured, star-forming host galaxy in at least 10 quasars, with a further three quasars exhibiting emission consistent with either star formation or scattered light. From the rest-frame UV emission, we derive instantaneous, dust-corrected star formation rates (SFRs) in the range 25 < SFRUV < 365 M⊙ yr-1, with an average SFRUV = 130 ± 95 M⊙ yr-1. We find a broad correlation between SFRUV and the bolometric quasar luminosity. Overall, our results show evidence for coeval star formation and black hole accretion occurring in luminous, reddened quasars at the peak epoch of galaxy formation.

Absolute Integral Cross Sections for the State-selected Ion-Molecule Reaction N2+(X2Σg+ v+ = 0-2) + C2H2 in the Collision Energy Range of 0.03-10.00 eV

NASA Astrophysics Data System (ADS)

Xu, Yuntao; Xiong, Bo; Chung Chang, Yih; Ng, C. Y.

2016-08-01

Using the vacuum ultraviolet laser pulsed field ionization-photoion source, together with the double-quadrupole-double-octopole mass spectrometer developed in our laboratory, we have investigated the state-selected ion-molecule reaction {{{{N}}}2}+({X}2{{{{Σ }}}{{g}}}+; v + = 0-2, N+ = 0-9) + C2H2, achieving high internal-state selectivity and high kinetic energy resolution for reactant {{{{N}}}2}+ ions. The charge transfer (CT) and hydrogen-atom transfer (HT) channels, which lead to the respective formation of product {{{C}}}2{{{{H}}}2}+ and N2H+ ions, are observed. The vibrationally selected absolute integral cross sections for the CT [σ CT(v +)] and HT [[σ HT(v +)] channels obtained in the center-of-mass collision energy (E cm) range of 0.03-10.00 eV reveal opposite E cm dependences. The σ CT(v +) is found to increase as E cm is decreased, and is consistent with the long-range exothermic CT mechanism, whereas the E cm enhancement observed for the σ HT(v +) suggests effective coupling of kinetic energy to internal energy, enhancing the formation of N2H+. The σ HT(v +) curve exhibits a step at E cm = 0.70-1.00 eV, suggesting the involvement of the excited {{{C}}}2{{{{H}}}2}+({A}2{{{{Σ }}}{{g}}}+) state in the HT reaction. Contrary to the strong E cm dependences for σ CT(v +) and σ HT(v +), the effect of vibrational excitation of {{{{N}}}2}+ on both the CT and HT channels is marginal. The branching ratios and cross sections for the CT and HT channels determined in the present study are useful for modeling the atmospheric compositions of Saturn's largest moon, Titan. These cross sections and branching ratios are also valuable for benchmarking theoretical calculations on chemical dynamics of the titled reaction.

Electrolyte matrix for molten carbonate fuel cells

DOEpatents

Huang, C.M.; Yuh, C.Y.

1999-02-09

A matrix is described for a carbonate electrolyte including a support material and an additive constituent having a relatively low melting temperature and a relatively high coefficient of thermal expansion. The additive constituent is from 3 to 45 weight percent of the matrix and is formed from raw particles whose diameter is in a range of 0.1 {micro}m to 20 {micro}m and whose aspect ratio is in a range of 1 to 50. High energy intensive milling is used to mix the support material and additive constituent during matrix formation. Also disclosed is the use of a further additive constituent comprising an alkaline earth containing material. The further additive is mixed with the support material using high energy intensive milling. 5 figs.

Electrolyte matrix for molten carbonate fuel cells

DOEpatents

Huang, Chao M.; Yuh, Chao-Yi

1999-01-01

A matrix for a carbonate electrolyte including a support material and an additive constituent having a relatively low melting temperature and a relatively high coefficient of thermal expansion. The additive constituent is from 3 to 45 weight percent of the matrix and is formed from raw particles whose diameter is in a range of 0.1 .mu.m to 20 .mu.m and whose aspect ratio is in a range of 1 to 50. High energy intensive milling is used to mix the support material and additive constituent during matrix formation. Also disclosed is the use of a further additive constituent comprising an alkaline earth containing material. The further additive is mixed with the support material using high energy intensive milling.

A Localization-Free Interference and Energy Holes Minimization Routing for Underwater Wireless Sensor Networks.

PubMed

Khan, Anwar; Ahmedy, Ismail; Anisi, Mohammad Hossein; Javaid, Nadeem; Ali, Ihsan; Khan, Nawsher; Alsaqer, Mohammed; Mahmood, Hasan

2018-01-09

Interference and energy holes formation in underwater wireless sensor networks (UWSNs) threaten the reliable delivery of data packets from a source to a destination. Interference also causes inefficient utilization of the limited battery power of the sensor nodes in that more power is consumed in the retransmission of the lost packets. Energy holes are dead nodes close to the surface of water, and their early death interrupts data delivery even when the network has live nodes. This paper proposes a localization-free interference and energy holes minimization (LF-IEHM) routing protocol for UWSNs. The proposed algorithm overcomes interference during data packet forwarding by defining a unique packet holding time for every sensor node. The energy holes formation is mitigated by a variable transmission range of the sensor nodes. As compared to the conventional routing protocols, the proposed protocol does not require the localization information of the sensor nodes, which is cumbersome and difficult to obtain, as nodes change their positions with water currents. Simulation results show superior performance of the proposed scheme in terms of packets received at the final destination and end-to-end delay.

A Localization-Free Interference and Energy Holes Minimization Routing for Underwater Wireless Sensor Networks

PubMed Central

Khan, Anwar; Anisi, Mohammad Hossein; Javaid, Nadeem; Khan, Nawsher; Alsaqer, Mohammed; Mahmood, Hasan

2018-01-01

Interference and energy holes formation in underwater wireless sensor networks (UWSNs) threaten the reliable delivery of data packets from a source to a destination. Interference also causes inefficient utilization of the limited battery power of the sensor nodes in that more power is consumed in the retransmission of the lost packets. Energy holes are dead nodes close to the surface of water, and their early death interrupts data delivery even when the network has live nodes. This paper proposes a localization-free interference and energy holes minimization (LF-IEHM) routing protocol for UWSNs. The proposed algorithm overcomes interference during data packet forwarding by defining a unique packet holding time for every sensor node. The energy holes formation is mitigated by a variable transmission range of the sensor nodes. As compared to the conventional routing protocols, the proposed protocol does not require the localization information of the sensor nodes, which is cumbersome and difficult to obtain, as nodes change their positions with water currents. Simulation results show superior performance of the proposed scheme in terms of packets received at the final destination and end-to-end delay. PMID:29315247

Formation of Ultrarelativistic Electron Rings from a Laser-Wakefield Accelerator.

PubMed

Pollock, B B; Tsung, F S; Albert, F; Shaw, J L; Clayton, C E; Davidson, A; Lemos, N; Marsh, K A; Pak, A; Ralph, J E; Mori, W B; Joshi, C

2015-07-31

Ultrarelativistic-energy electron ring structures have been observed from laser-wakefield acceleration experiments in the blowout regime. These electron rings had 170-280 MeV energies with 5%-25% energy spread and ∼10  pC of charge and were observed over a range of plasma densities and compositions. Three-dimensional particle-in-cell simulations show that laser intensity enhancement in the wake leads to sheath splitting and the formation of a hollow toroidal pocket in the electron density around the wake behind the first wake period. If the laser propagates over a distance greater than the ideal dephasing length, some of the dephasing electrons in the second period can become trapped within the pocket and form an ultrarelativistic electron ring that propagates in free space over a meter-scale distance upon exiting the plasma. Such a structure acts as a relativistic potential well, which has applications for accelerating positively charged particles such as positrons.

Structure formation in organic thin films observed in real time by energy dispersive near-edge x-ray absorption fine-structure spectroscopy

NASA Astrophysics Data System (ADS)

Scholz, M.; Sauer, C.; Wiessner, M.; Nguyen, N.; Schöll, A.; Reinert, F.

2013-08-01

We study the structure formation of 1,4,5,8-naphthalene-tetracarboxylicacid-dianhydride (NTCDA) multilayer films on Ag(111) surfaces by energy dispersive near-edge x-ray absorption fine-structure spectroscopy (NEXAFS) and photoelectron spectroscopy. The time resolution of seconds of the method allows us to identify several sub-processes, which occur during the post-growth three-dimensional structural ordering, as well as their characteristic time scales. After deposition at low temperature the NTCDA molecules are preferentially flat lying and the films exhibit no long-range order. Upon annealing the molecules flip into an upright orientation followed by an aggregation in a transient phase which exists for several minutes. Finally, three-dimensional islands are established with bulk-crystalline structure involving substantial mass transport on the surface and morphological roughening. By applying the Kolmogorov-Johnson-Mehl-Avrami model the activation energies of the temperature-driven sub-processes can be derived from the time evolution of the NEXAFS signal.

Geometry and surface controlled formation of nanoparticle helical ribbons

NASA Astrophysics Data System (ADS)

Pham, Jonathan; Lawrence, Jimmy; Lee, Dong; Grason, Gregory; Emrick, Todd; Crosby, Alfred

2013-03-01

Helical structures are interesting because of their space efficiency, mechanical tunability and everyday uses in both the synthetic and natural world. In general, the mechanisms governing helix formation are limited to bilayer material systems and chiral molecular structures. However, in a special range of dimensions where surface energy dominates (i.e. high surface to volume ratio), geometry rather than specific materials can drive helical formation of thin asymmetric ribbons. In an evaporative assembly technique called flow coating, based from the commonly observed coffee ring effect, we create nanoparticle ribbons possessing non-rectangular nanoscale cross-sections. When released into a liquid medium of water, interfacial tension between the asymmetric ribbon and water balances with the elastic cost of bending to form helices with a preferred radius of curvature and a minimum pitch. We demonstrate that this is a universal mechanism that can be used with a wide range of materials, such as quantum dots, metallic nanoparticles, or polymers. Nanoparticle helical ribbons display excellent structural integrity with spring-like characteristics and can be extended high strains.

Unified model of plasma formation, bubble generation and shock wave emission in water for fs to ns laser pulses (Conference Presentation)

NASA Astrophysics Data System (ADS)

Liang, Xiao-Xuan; Freidank, Sebastian; Linz, Norbert; Paltauf, Günther; Zhang, Zhenxi; Vogel, Alfred

2017-03-01

We developed modeling tools for optical breakdown events in water that span various phases reaching from breakdown initiation via solvated electron generation, through laser induced-plasma formation and temperature evolution in the focal spot to the later phases of cavitation bubble dynamics and shock wave emission and applied them to a large parameter space of pulse durations, wavelengths, and pulse energies. The rate equation model considers the interplay of linear absorption, photoionization, avalanche ionization and recombination, traces thermalization and temperature evolution during the laser pulse, and portrays the role of thermal ionization that becomes relevant for T > 3000 K. Modeling of free-electron generation includes recent insights on breakdown initiation in water via multiphoton excitation of valence band electrons into a solvated state at Eini = 6.6 eV followed by up-conversion into the conduction band level that is located at 9.5 eV. The ability of tracing the temperature evolution enabled us to link the model of laser-induced plasma formation with a hydrodynamic model of plasma-induced pressure evolution and phase transitions that, in turn, traces bubble generation and dynamics as well as shock wave emission. This way, the amount of nonlinear energy deposition in transparent dielectrics and the resulting material modifications can be assessed as a function of incident laser energy. The unified model of plasma formation and bubble dynamics yields an excellent agreement with experimental results over the entire range of investigated pulse durations (femtosecond to nanosecond), wavelengths (UV to IR) and pulse energies.

Stable, polymer-directed and SPION-nucleated magnetic amphiphilic block copolymer nanoprecipitates with readily reversible assembly in magnetic fields

NASA Astrophysics Data System (ADS)

Giardiello, Marco; Hatton, Fiona L.; Slater, Rebecca A.; Chambon, Pierre; North, Jocelyn; Peacock, Anita K.; He, Tao; McDonald, Tom O.; Owen, Andrew; Rannard, Steve P.

2016-03-01

The formation of inorganic-organic magnetic nanocomposites using reactive chemistry often leads to a loss of super-paramagnetisim when conducted in the presence of iron oxide nanoparticles. We present here a low energy and chemically-mild process of co-nanoprecipitation using SPIONs and homopolymers or amphiphilic block copolymers, of varying architecture and hydrophilic/hydrophobic balance, which efficiently generates near monodisperse SPION-containing polymer nanoparticles with complete retention of magnetism, and highly reversible aggregation and redispersion behaviour. When linear and branched block copolymers with inherent water-solubility are used, a SPION-directed nanoprecipitation mechanism appears to dominate the nanoparticle formation presenting new opportunities for tailoring and scaling highly functional systems for a range of applications.The formation of inorganic-organic magnetic nanocomposites using reactive chemistry often leads to a loss of super-paramagnetisim when conducted in the presence of iron oxide nanoparticles. We present here a low energy and chemically-mild process of co-nanoprecipitation using SPIONs and homopolymers or amphiphilic block copolymers, of varying architecture and hydrophilic/hydrophobic balance, which efficiently generates near monodisperse SPION-containing polymer nanoparticles with complete retention of magnetism, and highly reversible aggregation and redispersion behaviour. When linear and branched block copolymers with inherent water-solubility are used, a SPION-directed nanoprecipitation mechanism appears to dominate the nanoparticle formation presenting new opportunities for tailoring and scaling highly functional systems for a range of applications. Electronic supplementary information (ESI) available: Additional experimental details, NMR spectra, GPC chromatograms, kinetics experiments, graphs of nanopreciptate aggregation and cycling studies and SPION characterisation. See DOI: 10.1039/c6nr00788k

STAR FORMATION SUPPRESSION DUE TO JET FEEDBACK IN RADIO GALAXIES WITH SHOCKED WARM MOLECULAR GAS

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

Lanz, Lauranne; Ogle, Patrick M.; Appleton, Philip N.

2016-07-20

We present Herschel observations of 22 radio galaxies, selected for the presence of shocked, warm molecular hydrogen emission. We measured and modeled spectral energy distributions in 33 bands from the ultraviolet to the far-infrared to investigate the impact of jet feedback on star formation activity. These galaxies are massive, early-type galaxies with normal gas-to-dust ratios, covering a range of optical and infrared colors. We find that the star formation rate (SFR) is suppressed by a factor of ∼3–6, depending on how molecular gas mass is estimated. We suggest that this suppression is due to the shocks driven by the radiomore » jets injecting turbulence into the interstellar medium (ISM), which also powers the luminous warm H{sub 2} line emission. Approximately 25% of the sample shows suppression by more than a factor of 10. However, the degree of SFR suppression does not correlate with indicators of jet feedback including jet power, diffuse X-ray emission, or intensity of warm molecular H{sub 2} emission, suggesting that while injected turbulence likely impacts star formation, the process is not purely parameterized by the amount of mechanical energy dissipated into the ISM. Radio galaxies with shocked warm molecular gas cover a wide range in SFR–stellar mass space, indicating that these galaxies are in a variety of evolutionary states, from actively star-forming and gas-rich to quiescent and gas-poor. SFR suppression appears to have the largest impact on the evolution of galaxies that are moderately gas-rich.« less

Suggested nomenclature change and new reference locality for Dequeen Formation, Pike County, Arkansas

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

Ham, T.L.; Landry, R.J.

1983-09-01

The DeQueen Formation of the Trinity Group, Comanchean Cretaceous, crops out in southwestern Arkansas and southeastern Oklahoma. The outcrop, located in the Highland gypsum quarry of Pike County, southwestern Arkansas, is described in detail in this paper and presented as a reference locality. Data from the locality provide the basis for a nomenclature change from the DeQueen Limestone Member to the DeQueen Formation. The formation consists of 64.23% clastic sediments, 24.72% gypsum, and 11.05% limestone. Hopper salt casts, ripple marks, scattered pyrite and marcasite nodules, celestite, and chickenwire gypsum can also be found. The DeQueen Formation is underlain by claysmore » and the Ultima Thule Gravel lentil, while the top is unconformably overlain by Upper Cretaceous Tokio gravels. The general paleoenvironment represents a normally low-energy subtidal environment ranging from brackish to normal to hypersaline waters in a lagoonal setting that shallows upward.« less

Thick target total bremsstrahlung spectra of lead compounds in the photon energy region 1-10keV by 90Sr beta particles.

PubMed

Sharma, Suhansar Jit; Singh, Tajinder; Singh, Doordarshi; Singh, Amrit; Dhaliwal, A S

2017-12-01

Total bremsstrahlung spectral photon distribution generated in thick targets of lead compounds Pb(CH 3 COO) 2 ·3H 2 O, Pb(NO 3 ) 2 and PbCl 2 by 90 Sr beta particles has been investigated theoretically and experimentally in the photon energy region 1-10keV. The experimental results are compared with the theoretical models describing ordinary bremsstrahlung and the theoretical model which includes polarization bremsstrahlung into ordinary bremsstrahlung, in stripped approximation. It is observed that the experimental results show better agreement with the model which describes bremsstrahlung in stripped approximation in the energy range 3-10keV. However, the results show positive deviation in the photon energy region of 1-3keV. Further, it has been found that there is a continuous decrease of polarization bremsstrahlung contribution into ordinary bremsstrahlung in the formation of total bremsstrahlung spectra with increase in photon energy. The suppression of polarization bremsstrahlung has been observed due to the presence of large fraction of low Z elements in the compounds. The results clearly indicate that polarization bremsstrahlung plays an important role in the formation of total bremsstrahlung spectra in compounds in the studied energy region. Copyright © 2017 Elsevier Ltd. All rights reserved.

Heat of Formation of OBrO: An Experiment Photoionization Study

NASA Technical Reports Server (NTRS)

Klemm, R. Bruce; Thorn, R. Peyton; Stief, Louis J.; Buckley, Thomas J.; Vondrak, Richard R. (Technical Monitor)

2000-01-01

The potential importance of OBrO in atmospheric chemistry has been suggested recently. Although there appear to be no experimental measurements of deltaH(OBrO), estimated values range from 70 to 152 kJ/mol. In the present investigation, the appearance energy (AE) of BrO+ from OBrO was measured by employing a discharge flow-photoionization mass spectrometer that is operated at beamline U-11. The heat of formation was derived from the AE result and the ionization energy of OBrO [IE = 10.29 eV]. The AE experiments yield a threshold at about 98.7 nm that gives, in turn, a value for AH(OBrO) of 180 +/- 10 kJ/mol. The difference with the estimated values mentioned above and the concomitant implications for the atmospheric reactions of OBrO will be discussed.

Röntgen spheres around active stars

NASA Astrophysics Data System (ADS)

Locci, Daniele; Cecchi-Pestellini, Cesare; Micela, Giuseppina; Ciaravella, Angela; Aresu, Giambattista

2018-01-01

X-rays are an important ingredient of the radiation environment of a variety of stars of different spectral types and age. We have modelled the X-ray transfer and energy deposition into a gas with solar composition, through an accurate description of the electron cascade following the history of the primary photoelectron energy deposition. We test and validate this description studying the possible formation of regions in which X-rays are the major ionization channel. Such regions, called Röntgen spheres may have considerable importance in the chemical and physical evolution of the gas embedding the emitting star. Around massive stars the concept of Röntgen sphere appears to be of limited use, as the formation of extended volumes with relevant levels of ionization is efficient just in a narrow range of gas volume densities. In clouds embedding low-mass pre-main-sequence stars significant volumes of gas are affected by ionization levels exceeding largely the cosmic-ray background ionization. In clusters arising in regions of vigorous star formation X-rays create an ionization network pervading densely the interstellar medium, and providing a natural feedback mechanism, which may affect planet and star formation processes.

The Herschel Virgo Cluster Survey. XIX. Physical properties of low luminosity FIR sources at z < 0.5

NASA Astrophysics Data System (ADS)

Pappalardo, Ciro; Bizzocchi, Luca; Fritz, Jacopo; Boselli, Alessandro; Boquien, Mederic; Boissier, Samuel; Baes, Maarten; Ciesla, Laure; Bianchi, Simone; Clemens, Marcel; Viaene, Sebastien; Bendo, George J.; De Looze, Ilse; Smith, Matthew W. L.; Davies, Jonathan

2016-05-01

Context. The star formation rate is a crucial parameter for the investigation galaxy evolution. At low redshift the cosmic star formation rate density declines smoothly, and massive active galaxies become passive, reducing their star formation activity. This implies that the bulk of the star formation rate density at low redshift is mainly driven by low mass objects. Aims: We investigate the properties of a sample of low luminosity far-infrared sources selected at 250 μm. We have collected data from ultraviolet to far-infrared in order to perform a multiwavelengths analysis. The main goal is to investigate the correlation between star formation rate, stellar mass, and dust mass for a galaxy population with a wide range in dust content and stellar mass, including the low mass regime that most probably dominates the star formation rate density at low redshift. Methods: We define a main sample of ~800 sources with full spectral energy distribution coverage between 0.15 <λ< 500 μm and an extended sample with ~5000 sources in which we remove the constraints on the ultraviolet and near-infrared bands. We analyze both samples with two different spectral energy distribution fitting methods: MAGPHYS and CIGALE, which interpret a galaxy spectral energy distribution as a combination of different simple stellar population libraries and dust emission templates. Results: In the star formation rate versus stellar mass plane our samples occupy a region included between local spirals and higher redshift star forming galaxies. These galaxies represent the population that at z< 0.5 quenches their star formation activity and reduces their contribution to the cosmic star formation rate density. The subsample of galaxies with the higher masses (M∗> 3 × 1010 M⊙) do not lie on the main sequence, but show a small offset as a consequence of the decreased star formation. Low mass galaxies (M∗< 1 × 1010 M⊙) settle in the main sequence with star formation rate and stellar mass consistent with local spirals. Conclusions: Deep Herschel data allow the identification of a mixed galaxy population with galaxies still in an assembly phase or galaxies at the beginning of their passive evolution. We find that the dust luminosity is the parameter that allow us to discriminate between these two galaxy populations. The median spectral energy distribution shows that even at low star formation rate our galaxy sample has a higher mid-infrared emission than previously predicted. Herschel is an ESA space observatory with science instruments provided by a European-led principal investigator consortia and with an important participation from NASA.

THE RISE AND FALL OF THE STAR FORMATION HISTORIES OF BLUE GALAXIES AT REDSHIFTS 0.2 < z < 1.4

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

Pacifici, Camilla; Kassin, Susan A.; Gardner, Jonathan P.

2013-01-01

Popular cosmological scenarios predict that galaxies form hierarchically from the merger of many progenitors, each with their own unique star formation history (SFH). We use a sophisticated approach to constrain the SFHs of 4517 blue (presumably star-forming) galaxies with spectroscopic redshifts in the range 0.2 < z < 1.4 from the All-Wavelength Extended Groth Strip International Survey. This consists in the Bayesian analysis of the observed galaxy spectral energy distributions with a comprehensive library of synthetic spectra assembled using realistic, hierarchical star formation, and chemical enrichment histories from cosmological simulations. We constrain the SFH of each galaxy in our samplemore » by comparing the observed fluxes in the B, R, I, and K{sub s} bands and rest-frame optical emission-line luminosities with those of one million model spectral energy distributions. We explore the dependence of the resulting SFHs on galaxy stellar mass and redshift. We find that the average SFHs of high-mass galaxies rise and fall in a roughly symmetric bell-shaped manner, while those of low-mass galaxies rise progressively in time, consistent with the typically stronger activity of star formation in low-mass compared to high-mass galaxies. For galaxies of all masses, the star formation activity rises more rapidly at high than at low redshift. These findings imply that the standard approximation of exponentially declining SFHs widely used to interpret observed galaxy spectral energy distributions may not be appropriate to constrain the physical parameters of star-forming galaxies at intermediate redshifts.« less

Quantum dynamics of the Eley-Rideal hydrogen formation reaction on graphite at typical interstellar cloud conditions.

PubMed

Casolo, Simone; Martinazzo, Rocco; Bonfanti, Matteo; Tantardini, Gian Franco

2009-12-31

Eley-Rideal formation of hydrogen molecules on graphite, as well as competing collision induced processes, are investigated quantum dynamically at typical interstellar cloud conditions, focusing in particular on gas-phase temperatures below 100 K, where much of the chemistry of the so-called diffuse clouds takes place on the surface of bare carbonaceous dust grains. Collisions of gas-phase hydrogen atoms with both chemisorbed and physisorbed species are considered using available potential energy surfaces (Sha et al., J. Chem. Phys.2002 116, 7158), and state-to-state, energy-resolved cross sections are computed for a number of initial vibrational states of the hydrogen atoms bound to the surface. Results show that (i) product molecules are internally hot in both cases, with vibrational distributions sharply peaked around few (one or two) vibrational levels, and (ii) cross sections for chemisorbed species are 2-3x smaller than those for physisorbed ones. In particular, we find that H(2) formation cross sections out of chemically bound species decrease steadily when the temperature drops below approximately 1000 K, and this is likely due to a quantum reflection phenomenon. This suggests that such Eley-Rideal reaction is all but efficient in the relevant gas-phase temperature range, even when gas-phase H atoms happen to chemisorb barrierless to the surface as observed, e.g., for forming so-called para dimers. Comparison with results from classical trajectory calculations highlights the need of a quantum description of the dynamics in the astrophysically relevant energy range, whereas preliminary results of an extensive first-principles investigation of the reaction energetics reveal the importance of the adopted substrate model.

Deployment and Simulation of the Astrod-Gw Formation

NASA Astrophysics Data System (ADS)

Wu, An-Ming; Ni, Wei-Tou

2013-01-01

Constellation or formation flying is a common concept in space Gravitational Wave (GW) mission proposals for the required interferometry implementation. The spacecraft of most of these mission proposals go to deep space and many have Earthlike orbits around the Sun. Astrodynamical Space Test of Relativity using Optical Devices optimized for Gravitation Wave detection (ASTROD-GW), Big Bang Observer (BBO) and DECIGO have spacecraft distributed in Earthlike orbits in formation. The deployment of orbit formation is an important issue for these missions. ASTROD-GW is to focus on the goal of detection of GWs. The mission orbits of the three spacecraft forming a nearly equilateral triangular array are chosen to be near the Sun-Earth Lagrange points L3, L4 and L5. The three spacecraft range interferometrically with one another with arm length about 260 million kilometers with the scientific goals including detection of GWs from Massive Black Holes (MBH) and Extreme-Mass-Ratio Black Hole Inspirals (EMRI), and using these observations to find the evolution of the equation of state of dark energy and to explore the co-evolution of MBH with galaxies. In this paper, we review the formation flying for fundamental physics missions, design the preliminary transfer orbits of the ASTROD-GW spacecraft from the separations of the launch vehicles to the mission orbits, and simulate the arm lengths of the triangular formation. From our study, the optimal delta-Vs and propellant ratios of the transfer orbits could be within about 2.5 km/s and 0.55, respectively. From the simulation of the formation for 10 years, the arm lengths of the formation vary in the range 1.73210 ± 0.00015 AU with the arm length differences varying in the range ±0.00025 AU for formation with 1° inclination to the ecliptic plane. This meets the measurement requirements. Further studies on the optimizations of deployment and orbit configurations for a period of 20 years and with inclinations between 1° to 3° are currently ongoing.

Estimation of spatially restricted LET using track structure models

NASA Technical Reports Server (NTRS)

Kiefer, J.

1994-01-01

The spatial distribution of energy deposition is an important determinant in the formation of biologically significant lesions. It has been widely realized that Linear Energy Transfer (LET) being an average quantity is not sufficient to describe the situation at a submicroscopic scale. To remedy this to some extent 'energy-cut-off' values are sometimes used but since they are related to secondary electron energy and only indirectly to their range they are also not adequate although they may be easily calculated. 'Range-restricted LET' appears to be better but its determination is usually quite involved. Xapsos (1992) suggested a semi-empirical approximation based on a modified Bethe-formula which contains a number of assumption which are difficult to verify. A simpler and easier way is to use existing beam-models which describe energy deposition around an ion's path. They all agree that the energy density (i. e., energy deposited per unit mass) decreases with the inverse square of the distance from the track center. This simple dependence can be used to determine the fraction of total LET which is deposited in a cylinder of a given radius. As an example our own beam model. Energy density depends on distance x (measured in m) from the track center according to the presented formula.

Control algorithms for dynamic windows for residential buildings

DOE PAGES

Firlag, Szymon; Yazdanian, Mehrangiz; Curcija, Charlie; ...

2015-09-30

This study analyzes the influence of control algorithms for dynamic windows on energy consumption, number of hours of retracted shades during daylight and shade operations. Five different control algorithms - heating/cooling, simple rules, perfect citizen, heat flow and predictive weather were developed and compared. The performance of a typical residential building was modeled with EnergyPlus. The program Widow was used to generate a Bi-Directional Distribution Function (BSDF) for two window configurations. The BSDF was exported to EnergyPlus using the IDF file format. The EMS feature in EnergyPlus was used to develop custom control algorithms. The calculations were made for fourmore » locations with diverse climate. The results showed that: (a) use of automated shading with proposed control algorithms can reduce the site energy in the range of 11.6-13.0%; in regard to source (primary) energy in the range of 20.1-21.6%, (b) the differences between algorithms in regard to energy savings are not high, (c) the differences between algorithms in regard to number of hours of retracted shades are visible, (e) the control algorithms have a strong influence on shade operation and oscillation of shade can occur, (d) additional energy consumption caused by motor, sensors and a small microprocessor in the analyzed case is very small.« less

Hydrodynamic Determinants of Cell Necrosis and Molecular Delivery Produced by Pulsed Laser Microbeam Irradiation of Adherent Cells

PubMed Central

Compton, Jonathan L.; Hellman, Amy N.; Venugopalan, Vasan

2013-01-01

Time-resolved imaging, fluorescence microscopy, and hydrodynamic modeling were used to examine cell lysis and molecular delivery produced by picosecond and nanosecond pulsed laser microbeam irradiation in adherent cell cultures. Pulsed laser microbeam radiation at λ = 532 nm was delivered to confluent monolayers of PtK2 cells via a 40×, 0.8 NA microscope objective. Using laser microbeam pulse durations of 180–1100 ps and pulse energies of 0.5–10.5 μJ, we examined the resulting plasma formation and cavitation bubble dynamics that lead to laser-induced cell lysis, necrosis, and molecular delivery. The cavitation bubble dynamics are imaged at times of 0.5 ns to 50 μs after the pulsed laser microbeam irradiation, and fluorescence assays assess the resulting cell viability and molecular delivery of 3 kDa dextran molecules. Reductions in both the threshold laser microbeam pulse energy for plasma formation and the cavitation bubble energy are observed with decreasing pulse duration. These energy reductions provide for increased precision of laser-based cellular manipulation including cell lysis, cell necrosis, and molecular delivery. Hydrodynamic analysis reveals critical values for the shear-stress impulse generated by the cavitation bubble dynamics governs the location and spatial extent of cell necrosis and molecular delivery independent of pulse duration and pulse energy. Specifically, cellular exposure to a shear-stress impulse J≳0.1 Pa s ensures cell lysis or necrosis, whereas exposures in the range of 0.035≲J≲0.1 Pa s preserve cell viability while also enabling molecular delivery of 3 kDa dextran. Exposure to shear-stress impulses of J≲0.035 Pa s leaves the cells unaffected. Hydrodynamic analysis of these data, combined with data from studies of 6 ns microbeam irradiation, demonstrates the primacy of shear-stress impulse in determining cellular outcome resulting from pulsed laser microbeam irradiation spanning a nearly two-orders-of-magnitude range of pulse energy and pulse duration. These results provide a mechanistic foundation and design strategy applicable to a broad range of laser-based cellular manipulation procedures. PMID:24209868

Nanocrystalline SnO2 formation by oxygen ion implantation in tin thin films

NASA Astrophysics Data System (ADS)

Kondkar, Vidya; Rukade, Deepti; Kanjilal, Dinakar; Bhattacharyya, Varsha

2018-03-01

Metallic tin thin films of thickness 100 nm are deposited on fused silica substrates by thermal evaporation technique. These films are implanted with 45 keV oxygen ions at fluences ranging from 5 × 1015 to 5 × 1016 ions cm-2. The energy of the oxygen ions is calculated using SRIM in order to form embedded phases at the film-substrate interface. Post-implantation, films are annealed using a tube furnace for nanocrystalline tin oxide formation. These films are characterized using x-ray diffraction, Raman spectroscopy, UV-vis spectroscopy and photoluminescence spectroscopy. XRD and Raman spectroscopy studies reveal the formation of single rutile phase of SnO2. The size of the nanocrystallites formed decreases with an increase in the ion fluence. The nanocrystalline SnO2 formation is also confirmed by UV-vis and photoluminescence spectroscopy.

Maskelynite formation via solid-state transformation: Evidence of infrared and x-ray anisotropy

DOE PAGES

Jaret, Steven J.; Ehm, Lars; Woerner, William R.; ...

2015-03-24

We present optical microscopy, micro-Raman spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, high-energy X-ray total scattering experiments, and micro-Fourier transform infrared (micro-FTIR) spectroscopy on shocked labradorite from the Lonar Crater, India. We show that maskelynite of shock class 2 is structurally more similar to fused glass than to crystalline plagioclase. However, there are slight but significant differences – preservation of original pre-impact igneous zoning, anisotropy at Infrared wavelengths, X-ray anisotropy, and preservation of some intermediate range order – which are all consistent with a solid-state transformation formation of maskelynite.

Formation of pyrophosphate on hydroxyapatite with thioesters as condensing agents

NASA Technical Reports Server (NTRS)

Weber, A. L.

1982-01-01

'Energy-rich' thioesters are shown to act as condensing agents in the formation of pyrophosphate on hydroxyapatite in the presence of water at ambient temperature. The yield of pyrophosphate based on thioester ranges from 2.5% to 11.4% and depends upon the pH and concentration of reactants. Reaction of 0.130 M hydroxyapatite suspended in a solution of 0.08 M sodium phosphate and 0.20 M imidazole hydrochloride (pH 7.0) with 0.10 M N,S-diacetylcysteamine for 6 days gives the highest yield of pyrophosphate (11.4%). Pyrophosphate formation requires the presence of hydroxyapatite, sodium phosphate and the thioester, N,S-diacetylcysteamine. The related thioester, N,S-diacetylcysteine, also yields pyrophosphate in reactions on hydroxyapatite.

Star Formation in Dusty Quasars

NASA Astrophysics Data System (ADS)

Lumsden, Stuart; Croom, Scott

2012-04-01

Quasar mode feedback is thought to be a crucial ingredient in galaxy formation for luminous merging and star-bursting systems at high redshift. The energy from the active nucleus should cause significant gas outflows, reducing the available free gas reservoir for future star formation. It is currently unknown which observational state best corresponds to the stage at which this "blowout" should occur. We intend to test one possible source population for this transition phase, by studying the molecular gas content in a small, statistically complete sample of 3 K-band selected reddened quasars from the AUS survey. All lie in the redshift range 2

Microstructural Characterization of Alloy 617 Crept into the Tertiary Regime

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

Lillo, Thomas Martin; Wright, Richard Neil

2015-07-01

The microstructure of Alloy 617 was characterized following creep tests interrupted at total creep strains ranging from 2-20%. A range of creep temperatures (750-1000oC) and initial creep stresses (10-145 MPa) produced creep test durations ranging from 1 to 5800 hours. Image analysis of optical photomicrographs on longitudinal sections of the gage length was used to document the fraction of creep porosity as a function of creep parameters. Creep porosity was negligible below tertiary creep strains of 10% and increased with tertiary creep strain, thereafter. For a given temperature and total creep strain, creep porosity increased with decreasing creep stress. Creepmore » porosity increased linearly with duration of the creep experiment. TEM performed on the gage sections did not reveal significant creep cavity formation on grain boundaries at the sub-micron level. It was concluded that the onset of tertiary creep did not result from creep cavitation and more likely arose due to the formation of low energy dislocation substructures with increasing tertiary strain.« less

The thermodynamic properties of 2-ethylhexyl acrylate over the temperature range from T → 0 to 350 K

NASA Astrophysics Data System (ADS)

Kulagina, T. G.; Samosudova, Ya. S.; Letyanina, I. A.; Sevast'yanov, E. V.; Smirnova, N. N.; Smirnova, L. A.; Mochalova, A. E.

2012-05-01

The temperature dependence of the heat capacity C {/p o}= f( T) 2 of 2-ethylhexyl acrylate was studied in an adiabatic vacuum calorimeter over the temperature range 6-350 K. Measurement errors were mainly of 0.2%. Glass formation and vitreous state parameters were determined. An isothermic shell calorimeter with a static bomb was used to measure the energy of combustion of 2-ethylhexyl acrylate. The experimental data were used to calculate the standard thermodynamic functions C {/p o}( T), H o( T)- H o(0), S o( T)- S o(0), and G o( T)- H o(0) of the compound in the vitreous and liquid states over the temperature range from T → 0 to 350 K, the standard enthalpies of combustion Δc H o, and the thermodynamic characteristics of formation Δf H o, Δf S o, and Δf G o at 298.15 K and p = 0.1 MPa.

Sedimentology and High Resolution Sequence Stratigraphy of the Middle Jurassic Dhruma Formation Carbonates Outcrops in the Central Saudi Arabia

NASA Astrophysics Data System (ADS)

Yousif, Ibrahim; Abdullatif, Osman; Makkawi, Mohammed; Abdulghani, Waleed

2017-04-01

This study investigates the microfacies and sequence stratigraphic frame work of the Middle Jurassic Dhruma Formation in outcrops in central Saudi Arabia. The study contributes to the efforts to understand and enhance local and regional stratigraphic relationship and correlation of the Jurassic carbonate sequences and their significance to reservoir description and prediction in the subsurcae. The study describes and characterizes the sedimentology, microfacies and the stratigraphy of Dhruma Formation from outcrop sections having a total thickness of 70 m. Detailed microfacies and high-resolution stratigraphical analysis were carried out to determine microfacies, cyclicity, sequences and staking pattern. The study revealed ten lithofacies namely: oolitic grainstone,bioclastic oolitic grainstone, oolitic grapestone, bioclastic grainstone,foraminiferal packstone, echinoderm packstone, peloidal packstone to grainstone,skeletal wackestone to packstone, mudstone, and marlstone.These lithofacies were grouped into five lithofacies associations that deposited on a carbonate ramp setting. The depositional environment ranging from low energy lagoonal setting to high-energy shoals and banks to low energy outer ramp setting. Five high-resolution composite sequences have been defined and each sequence is composed at the bottom of intercalated mudstone/wackestone that passing up into grainstone lithofacies.The composite sequences range in thickness from 7 to 15 m, while the parasequences range from 0.5 to 1.5 m. The composite sequences extend laterally for a distance of more than 350 m. The overall composite section shows a shallowing upward succession of the 4th to the 5th order high-resolution sequences.The dominant lithofacies are the grainy ones, which constitute 30%, 50% and 80% of the studied sections. Furthermore, the parasequences thickness and their bio-components are increasing towards the top. The muddy lithofacies intensively affected the vertical continuity of the lower reservoir interval compared to the upper interval. Detailed examination of thin-sections reflects a clear and well-developed reservoir interval in the uppermost part of the section, which is dominated by peloidal packstone and grainstone.The findings of this high-resolution outcrop analog might help to understand and predict lithofacies, stratigraphic heirachies and correlations of Dhruma Formation within the interwell spacing. Moreover, this study might also contribute to better reservoir description and assessment of its quality and architecture in subsurface equivalent reservoirs.

Bone remodeling after MR imaging-guided high-intensity focused ultrasound ablation: evaluation with MR imaging, CT, Na(18)F-PET, and histopathologic examination in a swine model.

PubMed

Bucknor, Matthew D; Rieke, Viola; Seo, Youngho; Horvai, Andrew E; Hawkins, Randall A; Majumdar, Sharmila; Link, Thomas M; Saeed, Maythem

2015-02-01

To serially monitor bone remodeling in the swine femur after magnetic resonance (MR) imaging-guided high-intensity focused ultrasound (HIFU) ablation with MR imaging, computed tomography (CT), sodium fluorine 18 (Na(18)F)-positron emission tomography (PET), and histopathologic examination, as a function of sonication energy. Experimental procedures received approval from the local institutional animal care and use committee. MR imaging-guided HIFU was used to create distal and proximal ablations in the right femurs of eight pigs. The energy used at the distal target was higher (mean, 419 J; range, 390-440 J) than that used at the proximal target (mean, 324 J; range, 300-360 J). Imaging was performed before and after ablation with 3.0-T MR imaging and 64-section CT. Animals were reevaluated at 3 and 6 weeks with MR imaging (n = 8), CT (n = 8), Na(18)F-PET (n = 4), and histopathologic examination (n = 4). Three-dimensional ablation lengths were measured on contrast material-enhanced MR images, and bone remodeling in the cortex was measured on CT images. Ablation sizes at MR imaging 3 and 6 weeks after MR imaging-guided HIFU ablation were similar between proximal (low-energy) and distal (high-energy) lesions (average, 8.7 × 21.9 × 16.4 mm). However, distal ablation lesions (n = 8) demonstrated evidence of subperiosteal new bone formation at CT, with a subtle focus of new ossification at 3 weeks and a larger focus of ossification at 6 weeks. New bone formation was associated with increased uptake at Na(18)F-PET in three of four animals; this was confirmed at histopathologic examination in four of four animals. MR imaging-guided HIFU ablation of bone may result in progressive remodeling, with both subcortical necrosis and subperiosteal new bone formation. This may be related to the use of high energies. MR imaging, CT, and PET are suitable noninvasive techniques to monitor bone remodeling after MR imaging-guided HIFU ablation. © RSNA, 2014.

Equilibrium Phase Behavior of a Continuous-Space Microphase Former.

PubMed

Zhuang, Yuan; Zhang, Kai; Charbonneau, Patrick

2016-03-04

Periodic microphases universally emerge in systems for which short-range interparticle attraction is frustrated by long-range repulsion. The morphological richness of these phases makes them desirable material targets, but our relatively coarse understanding of even simple models hinders controlling their assembly. We report here the solution of the equilibrium phase behavior of a microscopic microphase former through specialized Monte Carlo simulations. The results for cluster crystal, cylindrical, double gyroid, and lamellar ordering qualitatively agree with a Landau-type free energy description and reveal the nontrivial interplay between cluster, gel, and microphase formation.

Towards universal potentials for (H2)2 and isotopic variants: post-Born-Oppenheimer contributions.

PubMed

Diniz, Leonardo G; Mohallem, José R

2008-06-07

Adiabatic corrections are evaluated for the interaction of two hydrogen molecules (H(2))(2) and isotopic variants. Their contribution to the cluster formation amount up to 10% of the interaction energy. Added to the best ab initio Born-Oppenheimer isotropic potential, they correct especially its short range repulsive part. Calculations of second virial coefficients are improved in general, with an impressive agreement with experiments for gaseous D(2) in a large range of temperatures. The potentials are available in both analytical and numerical forms.

NESHAP Annual Report for CY 2015 Sandia National Laboratories Tonopah Test Range

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

Evelo, Stacie

2016-05-01

This National Emission Standards for Hazardous Air Pollutants (NESHAP) Annual Report has been prepared in a format to comply with the reporting requirements of 40 CFR 61.94 and the April 5, 1995 Memorandum of Agreement (MOA) between the Department of Energy (DOE) and the Environmental Protection Agency (EPA). According to the EPA approved NESHAP Monitoring Plan for the Tonopah Test Range (TTR), 40 CFR 61, subpart H, and the MOA, no additional monitoring or measurements are required at TTR in order to demonstrate compliance with the NESHAP regulation.

Dielectric properties and activation behavior of gadolinium doped nanocrystalline yttrium chromite

NASA Astrophysics Data System (ADS)

Sinha, R.; Basu, S.; Meikap, A. K.

2018-04-01

Gadolinium doped Yttrium Chromite nanoparticles are synthesized following sol-gel method. The formation of the nanoparticles are confirmed by XRD and TEM measurements. Dielectric permittivity and dielectric loss are estimated within the temperature range 298K to 523K and in the frequency range 20 Hz to 1 MHz. Dielectric permittivity follows the power law ɛ'(f) ∝ Tm. It is observed that the temperature exponent m increases with the decreasing frequency. The temperature variation of resistivity shows that the samples have semiconducting behavior. The activation energy is also measured.

Femtosecond laser induced nanostructuring of graphite for the fabrication of quasi-periodic nanogratings and novel carbon nanostructures

NASA Astrophysics Data System (ADS)

Saikiran, V.; Dar, Mudasir H.; Rao, D. Narayana

2018-01-01

Here we have experimentally studied ultrafast femtosecond laser ablation of graphite in air and water environments for the fabrication of promising nanostructures on the graphite surface and also nanographite flakes, graphene quantum dots in water. After the fs laser irradiation in air quasi-periodic nanogratings were found on the graphite surface and when the irradiation is done in water we observed graphene quantum dots (GQDs) and graphitic flakes dispersed in the solution. The sheets consist of few layers of spongy kind of porous graphene, which form an irregular 3D porous structure. The field emission scanning electron microscopy reveals the formation of fluence dependent quasi-periodic deep-subwavelength nanogratings (Ʌ = 130-230 nm) on the surface. Several characterization methods have confirmed the formation of layered graphene and quantum dots. The studies on the solution confirmed the presence of GQDs with dimensions ranging about 2-4 nm. It is found that the formation of subwavelength structures and GQDs depends on the fs-laser energy and vary with different laser parameters such as fluence, energy, laser polarization.

Reflection high-energy electron diffraction study of growth and interface formation of the Ga(1-x)In(x)Sb/InAs strained-layer superlattices

NASA Technical Reports Server (NTRS)

Fan, W. C.; Zborowski, J. T.; Golding, T. D.; Shih, H. D.

1992-01-01

Reflection high-energy electron diffraction (RHEED) during molecular beam epitaxy is used to study the growth and interface formation of the Ga(1-x)In(x)Sb/InAs (x is not greater than 0.4) strained-layer superlattices (SLSs) on GaSb(100) substrates. A number of surface atomic structures were observed in the growth of the SLS: a (1 x 3) phase from the InAs epilayer surface, a (2 x 3) phase, a (2 x 4) phase, and diffuse (1 x 1)-like phases from the InAs epilayer surface. It is suggested that the long-range order quality of the interface of Ga(1-x)In(x)Sb on InAs may be better than that of the interface of InAs on Ga(1-x)In(x)Sb, but the abruptness of the interfaces would still be compatible. The RHEED intensity variations in the formation of the interfaces are discussed in terms of interface chemical reactions.

Annealing of Heavily Boron-Doped Silicon: Effect on Electrical and Thermoelectric Properties.

PubMed

Zulian, Laura; Segrado, Francesco; Narducci, Dario

2017-03-01

In previous studies it was shown that heavily boron-doped nanocrystalline silicon submitted to thermal treatments at temperatures ≥800 °C is characterized by an anomalously high thermoelectric power factor. Its enhanced performances were ascribed to the formation of SiBx precipitates at grain boundary, leading to the formation of potential barriers that filter out low-energy carriers, then causing a simultaneous enhancement of the Seebeck coefficient and of the electrical conductivity. To further investigate the effect of thermal treatment on boron-doped nanocrystalline silicon, samples were submitted to a host of annealing processes or of sequences of them at temperatures between 900 and 1000 °C and for various amounts of time. Electrical conductivity and Hall effect measurements were carried out after each thermal treatment over the temperature range 20–300 K. They provided evidence of the formation of an impurity band, and of hopping conduction at very low temperatures. Hall resistivity data versus temperature provided therefore important insights in the electronic structure of the system, which will enable a more complete understanding of the factors ruling energy filtering in this class of materials.

Annealing behavior of the EB-centers and M-center in low-energy electron irradiated n-type 4H-SiC

NASA Astrophysics Data System (ADS)

Beyer, F. C.; Hemmingsson, C.; Pedersen, H.; Henry, A.; Janzén, E.; Isoya, J.; Morishita, N.; Ohshima, T.

2011-05-01

After low-energy electron irradiation of epitaxial n-type 4H-SiC with a dose of 5×1016 cm-2, the bistable M-center, previously reported in high-energy proton implanted 4H-SiC, is detected in the deep level transient spectroscopy (DLTS) spectrum. The annealing behavior of the M-center is confirmed, and an enhanced recombination process is suggested. The annihilation process is coincidental with the evolvement of the bistable EB-centers in the low temperature range of the DLTS spectrum. The annealing energy of the M-center is similar to the generation energy of the EB-centers, thus partial transformation of the M-center to the EB-centers is suggested. The EB-centers completely disappeared after annealing temperatures higher than 700 ∘C without the formation of new defects in the observed DLTS scanning range. The threshold energy for moving Si atom in SiC is higher than the applied irradiation energy, and the annihilation temperatures are relatively low, therefore the M-center, EH1 and EH3, as well as the EB-centers are attributed to defects related to the C atom in SiC, most probably to carbon interstitials and their complexes.

Formation Energies of Native Point Defects in Strained-Layer Superlattices (Postprint)

DTIC Science & Technology

2017-06-05

AFRL-RX-WP-JA-2017-0217 FORMATION ENERGIES OF NATIVE POINT DEFECTS IN STRAINED-LAYER SUPERLATTICES (POSTPRINT) Zhi-Gang Yu...2016 Interim 11 September 2013 – 5 November 2016 4. TITLE AND SUBTITLE FORMATION ENERGIES OF NATIVE POINT DEFECTS IN STRAINED-LAYER SUPERLATTICES...native point defect (NPD) formation energies and absence of mid-gap levels. In this Letter we use first-principles calculations to study the formation

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni 0.5Co 0.5, Ni 0.5Fe 0.5, Ni 0.8Fe 0.2 and Ni 0.8Cr 0.2

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

Zhao, Shijun; Stocks, George Malcolm; Zhang, Yanwen

2016-08-03

It has been shown that concentrated solid solution alloys possess unusual electronic, magnetic, transport, mechanical and radiation-resistant properties that are directly related to underlying chemical complexity. Because every atom experiences a different local atomic environment, the formation and migration energies of vacancies and interstitials in these alloys exhibit a distribution, rather than a single value as in a pure metal or dilute alloy. In this study, using ab initio calculations based on density functional theory and special quasirandom structure, we have characterized the distribution of defect formation energy and migration barrier in four Ni-based solid-solution alloys: Ni 0.5Co 0.5, Nimore » 0.5Fe 0.5, Ni 0.8Fe 0.2 and Ni 0.8Cr 0.2. As defect formation energies in finite-size models depend sensitively on the elemental chemical potential, we have developed a computationally efficient method for determining it which takes into account the global composition and the local short-range order. In addition we have compared the results of our ab initio calculations to those obtained from available embedded atom method (EAM) potentials. Our results indicate that the defect formation and migration energies are closely related to the specific atomic size in the structure, which further determines the elemental diffusion properties. In conclusion, different EAM potentials yield different features of defect energetics in concentrated alloys, pointing to the need for additional potential development efforts in order to allow spatial and temporal scale-up of defect and simulations, beyond those accessible to ab initio methods.« less

Theory of p-type Zinc Oxide

NASA Astrophysics Data System (ADS)

Zhang, Shengbai

2002-03-01

Recent advances in bipolar doping of wide gap semiconductors challenge our understanding of impurity and defect properties in these materials, as theories based on equilibrium thermodynamics cannot keep up with these recent developments. For ZnO, the puzzling experimental results involve doping with nitrogen(M. Joseph, H. Tabata, and T. Kawai, Jpn. J. Appl. Phys. 38), L1205 (1999)., arsenic(Y. R. Ryu, S. Zhu, D. C. Look, J. M. Wrobel, H. M. Jeong, and H. W. White, J. Crys. Growth 216), 330 (2000)., and phosphorus(T. Aoki, Y. Hatanaka, and D. C. Look, Appl. Phys. Lett. 76), 3257 (2000).. In this talk, I will discuss some recent theoretical efforts trying to explain the experiments by first-principles total energy calculations. I will first discuss the acceptor level positions for group I and group V impurities. A general trend is observed(C. H. Park, S. B. Zhang, and S.-H. Wei, submitted to Phys. Rev. B.) that substitutional group V impurities on O range from relatively deep (e.g. N) to very deep (e.g. P and As) with high formation energies, whereas substitutional group I impurities on Zn are shallow acceptors. However, substitutional group I impurities are unstable against the formation of interstitials that are donors. A careful examination of N doping in Ref. [1] suggests that one can kinetically suppress the formation of N2 molecules by engineering dopant sources/footnoteY. Yan, S. B. Zhang, and S. T. Pantelides, Phys. Rev. Lett. 86, 5723 (2001).. This leads to significantly enhanced N solubility and hence p-type ZnO. For As [2], our preliminary studies show that the formation energy of AsO is so high that it is an exothermic process to form low-energy complexes that act effectively as relatively shallow acceptors.

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni0.5Co0.5, Ni0.5Fe0.5, Ni0.8Fe0.2 and Ni0.8Cr0.2.

PubMed

Zhao, Shijun; Stocks, G Malcolm; Zhang, Yanwen

2016-09-14

It has been shown that concentrated solid solution alloys possess unusual electronic, magnetic, transport, mechanical and radiation-resistant properties that are directly related to underlying chemical complexity. Because every atom experiences a different local atomic environment, the formation and migration energies of vacancies and interstitials in these alloys exhibit a distribution, rather than a single value as in a pure metal or dilute alloy. Using ab initio calculations based on density functional theory and special quasirandom structures, we have characterized the distribution of defect formation energy and migration barrier in four Ni-based solid-solution alloys: Ni0.5Co0.5, Ni0.5Fe0.5, Ni0.8Fe0.2, and Ni0.8Cr0.2. As defect formation energies in finite-size models depend sensitively on the elemental chemical potential, we have developed a computationally efficient method for determining it which takes into account the global composition and the local short-range order. In addition we have compared the results of our ab initio calculations to those obtained from available embedded atom method (EAM) potentials. Our results indicate that the defect formation and migration energies are closely related to the specific atoms in the structure, which further determines the elemental diffusion properties. Different EAM potentials yield different features of defect energetics in concentrated alloys, pointing to the need for additional potential development efforts in order to allow spatial and temporal scale-up of defect and simulations, beyond those accessible to ab initio methods.

Experimental and ab initio studies of the reactive processes in gas phase i-C{sub 3}H{sub 7}Br and i-C{sub 3}H{sub 7}OH collisions with potassium ions

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

López, E.; Lucas, J. M.; Andrés, J. de

2014-10-28

Collisions between potassium ions and neutral i-C{sub 3}H{sub 7}Br and i-C{sub 3}H{sub 7}OH, all in their electronic ground state, have been studied in the 0.10–10.00 eV center of mass (CM) collision energy range, using the radiofrequency-guided ion beam technique. In K{sup +} + i-C{sub 3}H{sub 7}Br collisions KHBr{sup +} formation was observed and quantified, while the analogous KH{sub 2}O{sup +} formation in K{sup +} + i-C{sub 3}H{sub 7}OH was hardly detected. Moreover, formation of the ion-molecule adducts and their decomposition leading to C{sub 3}H{sub 7}{sup +} and either KBr or KOH, respectively, have been observed. For all these processes, absolutemore » cross-sections were measured as a function of the CM collision energy. Ab initio structure calculations at the MP2 level have given information about the potential energy surfaces (PESs) involved. In these, different stationary points have been characterized using the reaction coordinate method, their connectivity being ensured by using the intrinsic-reaction-coordinate method. From the measured excitation function for KHBr{sup +} formation the corresponding thermal rate constant at 303 K has been calculated. The topology of the calculated PESs allows an interpretation of the main features of the reaction dynamics of both systems, and in particular evidence the important role played by the potential energy wells in controlling the reactivity for the different reaction channels.« less

Report of the x ray and gamma ray sensors panel

NASA Technical Reports Server (NTRS)

Szymkowiak, Andrew; Collins, S.; Kurfess, J.; Mahoney, W.; Mccammon, D.; Pehl, R.; Ricker, G.

1991-01-01

Overall five major areas of technology are recommended for development in order to meet the science requirements of the Astrotech 21 mission set. These are: detectors for high resolution gamma ray spectroscopy, cryogenic detectors for improved x ray spectral and spatial resolution, advanced x ray charge coupled devices (CCDs) for higher energy resolution and larger format, extension to higher energies, liquid and solid position sensitive detectors for improving stopping power in the energy range 5 to 500 keV and 0.2 to 2 MeV. Development plans designed to achieve the desired capabilities on the time scales required by the technology freeze dates have been recommended in each of these areas.

EFFECTS OF LASER RADIATION ON MATTER. LASER PLASMA: Generation of currents and propagation of plasma fronts in the case of two-pulse interaction with a target in air

NASA Astrophysics Data System (ADS)

Barkhudarov, É. M.; Gelashvili, G. V.; Gumberidze, G. G.; Taktakishvili, M. I.

1990-06-01

An investigation was made of the enhancement in the efficiency of generation of currents when a target in air was subjected to two consecutive CO2 laser radiation pulses. Preliminary interaction with a low-energy (1.5-5 J) pulse increased by more than one order of magnitude the currents generated by the second pulse and this was true in a wide range of energies of the latter pulse. The energy conversion efficiency was practically unaffected. The results were in qualitative agreement with the proposed pattern of plasma formation and propagation of shock waves near a target.

Kinetically controlled fabrication of single-crystalline TiO 2 nanobrush architectures with high energy {001} facets

DOE PAGES

Fan, Lisha; Gao, Xiang; Lee, Dongkyu; ...

2017-03-01

Here, this study demonstrates that precise control of nonequilibrium growth conditions during pulsed laser deposition (PLD) can be exploited to produce single-crystalline anatase TiO 2 nanobrush architectures with large surface areas terminated with high energy {001} facets. The data indicate that the key to nanobrush formation is controlling the atomic surface transport processes to balance defect aggregation and surface-smoothing processes. High-resolution scanning transmission electron microscopy data reveal that defect-mediated aggregation is the key to TiO 2 nanobrush formation. The large concentration of defects present at the intersection of domain boundaries promotes aggregation of PLD growth species, resulting in the growthmore » of the single-crystalline nanobrush architecture. This study proposes a model for the relationship between defect creation and growth mode in nonequilibrium environments, which enables application of this growth method to novel nanostructure design in a broad range of materials.« less

Absolute vibrational cross sections for 1-19 eV electron scattering from condensed tetrahydrofuran (THF).

PubMed

Lemelin, V; Bass, A D; Cloutier, P; Sanche, L

2016-02-21

Absolute cross sections (CSs) for vibrational excitation by 1-19 eV electrons impacting on condensed tetrahydrofuran (THF) were measured with a high-resolution electron energy loss spectrometer. Experiments were performed under ultra-high vacuum (3 × 10(-11) Torr) at a temperature of about 20 K. The magnitudes of the vibrational CSs lie within the 10(-17) cm(2) range. Features observed near 4.5, 9.5, and 12.5 eV in the incident energy dependence of the CSs were compared to the results of theoretical calculations and other experiments on gas and solid-phase THF. These three resonances are attributed to the formation of shape or core-excited shape resonances. Another maximum observed around 2.5 eV is not found in the calculations but has been observed in gas-phase studies; it is attributed to the formation of a shape resonance.

Formation mechanism of graphite hexagonal pyramids by argon plasma etching of graphite substrates

NASA Astrophysics Data System (ADS)

Glad, X.; de Poucques, L.; Bougdira, J.

2015-12-01

A new graphite crystal morphology has been recently reported, namely the graphite hexagonal pyramids (GHPs). They are hexagonally-shaped crystals with diameters ranging from 50 to 800 nm and a constant apex angle of 40°. These nanostructures are formed from graphite substrates (flexible graphite and highly ordered pyrolytic graphite) in low pressure helicon coupling radiofrequency argon plasma at 25 eV ion energy and, purportedly, due to a physical etching process. In this paper, the occurrence of peculiar crystals is shown, presenting two hexagonal orientations obtained on both types of samples, which confirms such a formation mechanism. Moreover, by applying a pretreatment step with different time durations of inductive coupling radiofrequency argon plasma, for which the incident ion energy decreases at 12 eV, uniform coverage of the surface can be achieved with an influence on the density and size of the GHPs.

Secondary ion emission from arachidic acid LB-layers under Ar +, Xe +, Ga + and SF 5+ primary ion bombardment

NASA Astrophysics Data System (ADS)

Stapel, D.; Brox, O.; Benninghoven, A.

1999-02-01

The influence of primary ion energy, mass and composition on sputtering and secondary ion emission of arachidic acid Langmuir-Blodgett mono- and multilayers, deposited on gold substrates, has been investigated. Ga +, Ar +, 129Xe+ and SF 5+ in the energy range 5-25 keV were used as primary ions. Yields Y, damage cross-sections σ, and ion formation efficiencies E have been determined for selected secondary ions, characterizing the molecular overlayer, the overlayer substrate interface and the substrate. We found a strong influence of layer thickness and of primary ion energy, mass and composition on Y, σ and E. Information depth increases with increasing ion energy and decreasing mass of primary ions, being higher for SF 5+ than for Xe +. Y, σ and E increase with increasing primary ion mass. They are considerably higher for a molecular (SF 5+) than for atomic ions of comparable mass ( 129Xe+). The experimental results supply information on the extension of impact cascades, generated in different substrate materials by different primary ion species and different energies. They demonstrate that in analytical SIMS application information depths can be minimized and yields and ion formation efficiencies can be maximized by the use of molecular primary ions.

Converting oil shale to liquid fuels: energy inputs and greenhouse gas emissions of the Shell in situ conversion process.

PubMed

Brandt, Adam R

2008-10-01

Oil shale is a sedimentary rock that contains kerogen, a fossil organic material. Kerogen can be heated to produce oil and gas (retorted). This has traditionally been a CO2-intensive process. In this paper, the Shell in situ conversion process (ICP), which is a novel method of retorting oil shale in place, is analyzed. The ICP utilizes electricity to heat the underground shale over a period of 2 years. Hydrocarbons are produced using conventional oil production techniques, leaving shale oil coke within the formation. The energy inputs and outputs from the ICP, as applied to oil shales of the Green River formation, are modeled. Using these energy inputs, the greenhouse gas (GHG) emissions from the ICP are calculated and are compared to emissions from conventional petroleum. Energy outputs (as refined liquid fuel) are 1.2-1.6 times greater than the total primary energy inputs to the process. In the absence of capturing CO2 generated from electricity produced to fuel the process, well-to-pump GHG emissions are in the range of 30.6-37.1 grams of carbon equivalent per megajoule of liquid fuel produced. These full-fuel-cycle emissions are 21%-47% larger than those from conventionally produced petroleum-based fuels.

Assessing the Nature of the Distribution of Localised States in Bulk GaAsBi.

PubMed

Wilson, Tom; Hylton, Nicholas P; Harada, Yukihiro; Pearce, Phoebe; Alonso-Álvarez, Diego; Mellor, Alex; Richards, Robert D; David, John P R; Ekins-Daukes, Nicholas J

2018-04-24

A comprehensive assessment of the nature of the distribution of sub band-gap energy states in bulk GaAsBi is presented using power and temperature dependent photoluminescence spectroscopy. The observation of a characteristic red-blue-red shift in the peak luminescence energy indicates the presence of short-range alloy disorder in the material. A decrease in the carrier localisation energy demonstrates the strong excitation power dependence of localised state behaviour and is attributed to the filling of energy states furthest from the valence band edge. Analysis of the photoluminescence lineshape at low temperature presents strong evidence for a Gaussian distribution of localised states that extends from the valence band edge. Furthermore, a rate model is employed to understand the non-uniform thermal quenching of the photoluminescence and indicates the presence of two Gaussian-like distributions making up the density of localised states. These components are attributed to the presence of microscopic fluctuations in Bi content, due to short-range alloy disorder across the GaAsBi layer, and the formation of Bi related point defects, resulting from low temperature growth.

Organic Acids as Hetrotrophic Energy Sources in Hydrothermal Systems

NASA Astrophysics Data System (ADS)

Windman, T. O.; Zolotova, N.; Shock, E.

2004-12-01

Many thermophilic microbes are heterotrophs, but little is known about the organic compounds present in hydrothermal ecosystems. More is known about what these organisms will metabolize in lab experiments than what they do metabolize in nature. In an effort to bridge this gap, we have begun to incorporate organic analyses into ongoing research on Yellowstone hydrothermal ecosystems. After filtering at least a liter of hot spring water to minimize contamination, samples were collected into sixty-milliliter serum vials containing ultra-pure phosphoric acid, sodium hydroxide, or benzalkonium chloride. Approximately 80 sites were sampled spanning temperatures from 60 to 90°C and pH values from 2 to 9. Analytical data for organic acid anions (including formate, acetate, lactate, and succinate) were obtained by ion chromatography. Preliminary results indicate that concentrations of organic acids anions range from 5 to 300 ppb. These results can be used with other field and lab data (sulfate, sulfide, nitrate, ammonia, bicarbonate, pH, hydrogen) in thermodynamic calculations to evaluate the amounts of energy available in heterotrophic reactions. Preliminary results of such calculations show that sulfate reduction to sulfide coupled to succinate oxidation to bicarbonate yields about 6 kcal per mole of electrons transferred. When formate oxidation to bicarbonate or hydrogen oxidation to water is coupled to sulfate reduction there is less energy available by approximately a factor of two. A comparison with nitrate reduction to ammonia involving succinate and/or formate oxidation reveals several similarities. Using formate to reduce nitrate can yield about as much energy as nitrate reduction with hydrogen (typically 12 to 14 kcal per mole of electrons transferred), but using succinate can yield more than twice as much energy. In fact, reduction of nitrate with succinate can provide more energy than any of the inorganic nitrate reduction reactions involving sulfur, iron minerals, sulfide, carbon monoxide or methane in Yellowstone hot springs. This difference suggests that small organic compounds in hydrothermal fluids can be major sources of metabolic energy for microbes, and may explain why so many heterotrophs are found in themophilic microbial culture experiments.

Cenosphere formation from heavy fuel oil: a numerical analysis accounting for the balance between porous shells and internal pressure

NASA Astrophysics Data System (ADS)

Reddy, Vanteru M.; Rahman, Mustafa M.; Gandi, Appala N.; Elbaz, Ayman M.; Schrecengost, Robert A.; Roberts, William L.

2016-01-01

Heavy fuel oil (HFO) as a fuel in industrial and power generation plants ensures the availability of energy at economy. Coke and cenosphere emissions from HFO combustion need to be controlled by particulate control equipment such as electrostatic precipitators, and collection effectiveness is impacted by the properties of these particulates. The cenosphere formation is a function of HFO composition, which varies depending on the source of the HFO. Numerical modelling of the cenosphere formation mechanism presented in this paper is an economical method of characterising cenosphere formation potential for HFO in comparison to experimental analysis of individual HFO samples, leading to better control and collection. In the present work, a novel numerical model is developed for understanding the global cenosphere formation mechanism. The critical diameter of the cenosphere is modelled based on the balance between two pressures developed in an HFO droplet. First is the pressure (Prpf) developed at the interface of the liquid surface and the inner surface of the accumulated coke due to the flow restriction of volatile components from the interior of the droplet. Second is the pressure due to the outer shell strength (PrC) gained from van der Walls energy of the coke layers and surface energy. In this present study it is considered that when PrC ≥ Prpf the outer shell starts to harden. The internal motion in the shell layer ceases and the outer diameter (DSOut) of the shell is then fixed. The entire process of cenosphere formation in this study is analysed in three phases: regression, shell formation and hardening, and post shell hardening. Variations in pressures during shell formation are analysed. Shell (cenosphere) dimensions are evaluated at the completion of droplet evaporation. The rate of fuel evaporation, rate of coke formation and coke accumulation are analysed. The model predicts shell outer diameters of 650, 860 and 1040 µm, and inner diameters are 360, 410 and 430 µm respectively, for 700, 900 and 1100 µm HFO droplets. The present numerical model is validated with experimental results available from the literature. Total variation between computational and experimental results is in the range of 3-7%.

Kinks, loops, and protein folding, with protein A as an example

PubMed Central

Krokhotin, Andrey; Liwo, Adam; Maisuradze, Gia G.; Niemi, Antti J.; Scheraga, Harold A.

2014-01-01

The dynamics and energetics of formation of loops in the 46-residue N-terminal fragment of the B-domain of staphylococcal protein A has been studied. Numerical simulations have been performed using coarse-grained molecular dynamics with the united-residue (UNRES) force field. The results have been analyzed in terms of a kink (heteroclinic standing wave solution) of a generalized discrete nonlinear Schrödinger (DNLS) equation. In the case of proteins, the DNLS equation arises from a Cα-trace-based energy function. Three individual kink profiles were identified in the experimental three-α-helix structure of protein A, in the range of the Glu16-Asn29, Leu20-Asn29, and Gln33-Asn44 residues, respectively; these correspond to two loops in the native structure. UNRES simulations were started from the full right-handed α-helix to obtain a clear picture of kink formation, which would otherwise be blurred by helix formation. All three kinks emerged during coarse-grained simulations. It was found that the formation of each is accompanied by a local free energy increase; this is expressed as the change of UNRES energy which has the physical sense of the potential of mean force of a polypeptide chain. The increase is about 7 kcal/mol. This value can thus be considered as the free energy barrier to kink formation in full α-helical segments of polypeptide chains. During the simulations, the kinks emerge, disappear, propagate, and annihilate each other many times. It was found that the formation of a kink is initiated by an abrupt change in the orientation of a pair of consecutive side chains in the loop region. This resembles the formation of a Bloch wall along a spin chain, where the Cα backbone corresponds to the chain, and the amino acid side chains are interpreted as the spin variables. This observation suggests that nearest-neighbor side chain–side chain interactions are responsible for initiation of loop formation. It was also found that the individual kinks are reflected as clear peaks in the principal modes of the analyzed trajectory of protein A, the shapes of which resemble the directional derivatives of the kinks along the chain. These observations suggest that the kinks of the DNLS equation determine the functionally important motions of proteins. PMID:24437917

Dynamics and Statistical Mechanics of Rotating and non-Rotating Vortical Flows

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

Lim, Chjan

Three projects were analyzed with the overall aim of developing a computational/analytical model for estimating values of the energy, angular momentum, enstrophy and total variation of fluid height at phase transitions between disordered and self-organized flow states in planetary atmospheres. It is believed that these transitions in equilibrium statistical mechanics models play a role in the construction of large-scale, stable structures including super-rotation in the Venusian atmosphere and the formation of the Great Red Spot on Jupiter. Exact solutions of the spherical energy-enstrophy models for rotating planetary atmospheres by Kac's method of steepest descent predicted phase transitions to super-rotating solid-bodymore » flows at high energy to enstrophy ratio for all planetary spins and to sub-rotating modes if the planetary spin is large enough. These canonical statistical ensembles are well-defined for the long-range energy interactions that arise from 2D fluid flows on compact oriented manifolds such as the surface of the sphere and torus. This is because in Fourier space available through Hodge theory, the energy terms are exactly diagonalizable and hence has zero range, leading to well-defined heat baths.« less

FloorspaceJS - A New, Open Source, Web-Based Geometry Editor for Building Energy Modeling (BEM): Preprint

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

Macumber, Daniel L; Horowitz, Scott G; Schott, Marjorie

Across most industries, desktop applications are being rapidly migrated to web applications for a variety of reasons. Web applications are inherently cross platform, mobile, and easier to distribute than desktop applications. Fueling this trend are a wide range of free, open source libraries and frameworks that make it incredibly easy to develop powerful web applications. The building energy modeling community is just beginning to pick up on these larger trends, with a small but growing number of building energy modeling applications starting on or moving to the web. This paper presents a new, open source, web based geometry editor formore » Building Energy Modeling (BEM). The editor is written completely in JavaScript and runs in a modern web browser. The editor works on a custom JSON file format and is designed to be integrated into a variety of web and desktop applications. The web based editor is available to use as a standalone web application at: https://nrel.github.io/openstudio-geometry-editor/. An example integration is demonstrated with the OpenStudio desktop application. Finally, the editor can be easily integrated with a wide range of possible building energy modeling web applications.« less

Digging for the Truth: Photon Archeology with GLAST

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

Stecker, F. W.

2007-07-12

Stecker, Malkan and Scully, have shown how ongoing deep surveys of galaxy luminosity functions, spectral energy distributions and backwards evolution models of star formation rates can be used to calculate the past history of intergalactic photon densities for energies from 0.03 eV to the Lyman limit at 13.6 eV and for redshifts out to 6 (called here the intergalactic background light or IBL). From these calculations of the IBL at various redshifts, they predict the present and past optical depth of the universe to high energy {gamma}-rays owing to interactions with photons of the IBL and the 2.7 K CMB.more » We discuss here how this proceedure can be reversed by looking for sharp cutoffs in the spectra of extragalactic {gamma}-ray sources such as blazars at high redshifts in the multi-GeV energy range with GLAST (Gamma-Ray Large Are Space Telescope). By determining the cutoff energies of sources with known redshifts, we can refine our determination of the IBL photon densities in the past, i.e., the archeo-IBL, and therefore get a better measure of the past history of the total star formation rate. Conversely, observations of sharp high energy cutoffs in the {gamma}-ray spectra of sources at unknown redshifts can be used instead of spectral lines to give a measure of their redshifts.« less

The Feedback of Star Formation Based on Large-scale Spectroscopic Mapping Technology

NASA Astrophysics Data System (ADS)

Li, H. X.

2017-05-01

Star Formation is a fundamental topic in astrophysics. Although there is a popular model of low-mass star formation, every step of the process is full of physical and chemical complexity. One of the key questions is the dynamical feedback during the process of star formation. The answer of this question will help us to understand the star formation and the evolution of molecular clouds. We have identified outflows and bubbles in the Taurus molecular cloud based on the ˜ 100 deg2 Five College Radio Astronomy Observatory 12CO(1-0) and 13CO(1-0) maps and the Spitzer young stellar object (YSO) catalog. In the main 44 deg2 area of Taurus, we found 55 outflows, of which 31 were previously unknown. We also found 37 bubbles in the entire 100 deg2 area of Taurus, all of which had not been identified before. After visual inspection, we developed an interactive IDL pipeline to confirm the outflows and bubbles. This sample covers a contiguous region with a linear spatial dynamic range of ˜ 1000. Among the 55 outflows, we found that bipolar, monopolar redshifted, and monopolar blueshifted outflows account for 45%, 44%, and 11%, respectively. There are more red lobes than blue ones. The occurrence of more red lobes may result from the fact that Taurus is thin. Red lobes tend to be smaller and younger. The total mass and energy of red lobes are similar to blue lobes on average. There are 3 expanding bubbles and 34 broken bubbles among all the bubbles in Taurus. There are more outflow-driving YSOs in Class I, Flat, and Class II while few outflow-driving YSOs in Class III, which indicates that outflows more likely appear in the earlier stage (Class I) than in the later phase (Class III) of star formation. There are more bubble-driving YSOs of Class II and Class III while there are few bubble-driving YSOs of Class I and Flat, implying that the bubble structures are more likely to occur in the later stage of star formation. The total kinetic energy of the identified outflows is estimated to be ˜ 3.9 × 1045 erg, which is 1% of the cloud turbulent energy. The total kinetic energy of the detected bubbles is estimated to be ˜ 9.2 × 1046 erg, which is 29% of the turbulent energy of Taurus. The energy injection rate from the outflows is ˜ 1.3 × 1033 erg s-1, 0.4-2 times the turbulent dissipation rate of the cloud. The energy injection rate from bubbles is ˜ 6.4 × 1033 erg s-1, 2-10 times the turbulent dissipation rate of the cloud. The gravitational binding energy of the cloud is ˜ 1.5 × 1048 erg, 385 and 16 times the energy of outflows and bubbles, respectively. We conclude that neither outflows nor bubbles can provide sufficient energy to balance the overall gravitational binding energy and the turbulent energy of Taurus. However, in the current epoch, stellar feedback is sufficient to maintain the observed turbulence in Taurus. We studied the methods of spectral data processing for large-scale surveys, which is helpful in developing the data-processing software of FAST (Five-hundred-meter Aperture Spherical radio Telescope).

The Rise and Fall of Star Formation Histories of Blue Galaxies at Redshifts 0.2 < z < 1.4

NASA Technical Reports Server (NTRS)

Pacifici, Camilla; Kassin, Susan A.; Weiner, Benjamin; Charlot, Stephane; Gardner, Jonathan P.

2012-01-01

Popular cosmological scenarios predict that galaxies form hierarchically from the merger of many progenitor, each with their own unique star formation history (SFH). We use the approach recently developed by Pacifici et al. to constrain the SFHs of 4517 blue (presumably star-forming) galaxies with spectroscopic redshifts in the range O.2 < z < 1:4 from the All-Wavelength Extended Groth Strip International Survey (AEGIS). This consists in the Bayesian analysis of the observed galaxy spectral ' energy distributions with a comprehensive library of synthetic spectra assembled using state-of-the-art models of star formation and chemical enrichment histories, stellar population synthesis, nebular emission and attenuation by dust. We constrain the SFH of each galaxy in our sample by comparing the observed fluxes in the B, R,l and K(sub s) bands and rest-frame optical emission-line luminosities with those of one million model spectral energy distributions. We explore the dependence of the resulting SFH on galaxy stellar mass and redshift. We find that the average SFHs of high-mass galaxies rise and fall in a roughly symmetric bell-shaped manner, while those of low-mass galaxies rise progressively in time, consistent with the typically stronger activity of star formation in low-mass compared to high-mass galaxies. For galaxies of all masses, the star formation activity rises more rapidly at high than at low redshift. These findings imply that the standard approximation of exponentially declining SFHs wIdely used to interpret observed galaxy spectral energy distributions is not appropriate to constrain the physical parameters of star-forming galaxies at intermediate redshifts.

Hydrothermal formation of tobermorite studied by in situ X-ray diffraction under autoclave condition.

PubMed

Kikuma, Jun; Tsunashima, Masamichi; Ishikawa, Tetsuji; Matsuno, Shin-ya; Ogawa, Akihiro; Matsui, Kunio; Sato, Masugu

2009-09-01

Hydrothermal formation of tobermorite from a pre-cured cake has been investigated by transmission X-ray diffraction (XRD) using high-energy X-rays from a synchrotron radiation source in combination with a newly designed autoclave cell. The autoclave cell has a large and thin beryllium window for wide-angle X-ray diffraction; nevertheless, it withstands a steam pressure of more than 1.2 MPa, which enables in situ XRD measurements in a temperature range of 373 to 463 K under a saturated steam pressure. Formation and/or decomposition of several components has been successfully observed during 7.5 h of reaction time. From the intensity changes of the intermediate materials, namely non-crystalline C-S-H and hydroxylellestadite, two pathways for tobermorite formation have been confirmed. Thus, the newly developed autoclave cell can be used for the analyses of reaction mechanisms under specific atmospheres and temperatures.

Geology and energy resources of the Sand Butte Rim NW Quadrangle, Sweetwater County, Wyoming

USGS Publications Warehouse

Roehler, Henry W.

1979-01-01

The Sand Butte Rim NW 71-minute quadrangle occupies 56 square miles of an arid, windy, sparsely vegetated area of ridges and valleys on the east flank of the Rock Springs uplift in southwest Wyoming. The area is underlain by a succession of sedimentary rocks, about 20,000 feet thick, that includes 28 formations ranging in age from Cambrian to Tertiary. Upper Cretaceous and lower Tertiary formations crop out and dip 3?-6? southeast. They are unfaulted and generally homoclinal, but a minor anticlinal nose is present. Older rocks in the subsurface are faulted and folded. Coal resources are estimated to be nearly I billion short tons of subbituminous coal, in beds more than 2.5 feet thick, under less than 3,000 feet of overburden, in the Fort Union Formation of Paleocene age and the Lance and Almond Formations of Cretaceous age.

Terabit bandwidth-adaptive transmission using low-complexity format-transparent digital signal processing.

PubMed

Zhuge, Qunbi; Morsy-Osman, Mohamed; Chagnon, Mathieu; Xu, Xian; Qiu, Meng; Plant, David V

2014-02-10

In this paper, we propose a low-complexity format-transparent digital signal processing (DSP) scheme for next generation flexible and energy-efficient transceiver. It employs QPSK symbols as the training and pilot symbols for the initialization and tracking stage of the receiver-side DSP, respectively, for various modulation formats. The performance is numerically and experimentally evaluated in a dual polarization (DP) 11 Gbaud 64QAM system. Employing the proposed DSP scheme, we conduct a system-level study of Tb/s bandwidth-adaptive superchannel transmissions with flexible modulation formats including QPSK, 8QAM and 16QAM. The spectrum bandwidth allocation is realized in the digital domain instead of turning on/off sub-channels, which improves the performance of higher order QAM. Various transmission distances ranging from 240 km to 6240 km are demonstrated with a colorless detection for hardware complexity reduction.

Survey of ion plating sources. [conferences

NASA Technical Reports Server (NTRS)

Spalvins, T.

1979-01-01

Based on the type of evaporation source, gaseous media and mode of transport, the following is discussed: resistance, electron beam, sputtering, reactive and ion beam evaporation. Ionization efficiencies and ion energies in the glow discharge determine the percentage of atoms which are ionized under typical ion plating conditions. The plating flux consists of a small number of energetic ions and a large number of energetic neutrals. The energy distribution ranges from thermal energies up to a maximum energy of the discharge. The various reaction mechanisms which contribute to the exceptionally strong adherence - formation of a graded sustrate/coating interface are not fully understood, however the controlling factors are evaluated. The influence of process variables on the nucleation and growth characteristics are illustrated in terms of morphological changes which affect the mechanical and tribological properties of the coating.

Interpretation of frequency sweeping of n=0 mode in JET

NASA Astrophysics Data System (ADS)

Berk, H. L.

2006-04-01

Persistent rapid up and down frequency chirping modes with a toroidal mode number of zero (n=0) are observed in the JET tokamak when energetic ions, in the range of several hundred keV, are created by high field side ion cyclotron resonance frequency heating. Fokker-Planck calculations demonstrate that the heating method enables the formation of an energetically inverted ion distribution which supplies the free energy for the ions to excite a global geodesic acoustic mode (GGAM). The large frequency shifts of this mode are attributed to the formation of phase space structures whose frequencies, which are locked to an ion orbit resonance frequency, are forced to continually shift so that energetic particle energy can be released to counterbalance the energy dissipation present in the background plasma. In collaboration with C.J. Boswell, MIT; D. Borba, A.C.A. Figueiredo, Center for Nuclear Fusion Association; T. Johnson, Alfven Laboratory, KTH; M.F.F. Nave, Center for Nuclear Fusion Association; S.D. Pinches, Max Planck Institute for Plasma Physics; S.E. Sharapov, UKEA Culham Science Centre; and T. Zhou, University of Texas at Austin.

Two-Stage, Integrated, Geothermal-CO2 Storage Reservoirs: An Approach for Sustainable Energy Production, CO2-Sequestration Security, and Reduced Environmental Risk

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

Buscheck, T A; Chen, M; Sun, Y

2012-02-02

We introduce a hybrid two-stage energy-recovery approach to sequester CO{sub 2} and produce geothermal energy at low environmental risk and low cost by integrating geothermal production with CO{sub 2} capture and sequestration (CCS) in saline, sedimentary formations. Our approach combines the benefits of the approach proposed by Buscheck et al. (2011b), which uses brine as the working fluid, with those of the approach first suggested by Brown (2000) and analyzed by Pruess (2006), using CO{sub 2} as the working fluid, and then extended to saline-formation CCS by Randolph and Saar (2011a). During stage one of our hybrid approach, formation brine,more » which is extracted to provide pressure relief for CO{sub 2} injection, is the working fluid for energy recovery. Produced brine is applied to a consumptive beneficial use: feedstock for fresh water production through desalination, saline cooling water, or make-up water to be injected into a neighboring reservoir operation, such as in Enhanced Geothermal Systems (EGS), where there is often a shortage of a working fluid. For stage one, it is important to find economically feasible disposition options to reduce the volume of brine requiring reinjection in the integrated geothermal-CCS reservoir (Buscheck et al. 2012a). During stage two, which begins as CO{sub 2} reaches the production wells; coproduced brine and CO{sub 2} are the working fluids. We present preliminary reservoir engineering analyses of this approach, using a simple conceptual model of a homogeneous, permeable CO{sub 2} storage formation/geothermal reservoir, bounded by relatively impermeable sealing units. We assess both the CO{sub 2} sequestration capacity and geothermal energy production potential as a function of well spacing between CO{sub 2} injectors and brine/CO{sub 2} producers for various well patterns and for a range of subsurface conditions.« less

Thermally induced evolution of hydrogenated amorphous carbon

NASA Astrophysics Data System (ADS)

Mangolini, Filippo; Rose, Franck; Hilbert, James; Carpick, Robert W.

2013-10-01

The thermally induced structural evolution of hydrogenated amorphous carbon (a-C:H) films was investigated in situ by X-ray photoelectron spectroscopy for annealing temperatures up to 500 °C. A model for the conversion of sp3- to sp2-hybridized carbon in a-C:H vs. temperature and time was developed and applied to determine the ranges of activation energies for the thermally activated processes occurring. The energies are consistent with ordering and clustering of sp2 carbon, scission of sp3 carbon-hydrogen bonds and formation of sp2 carbon, and direct transformation of sp3- to sp2-hybridized carbon.

Structural analysis of aluminium substituted nickel ferrite nanoparticles

NASA Astrophysics Data System (ADS)

Singh, H. S.; Sangwa, Neha

2018-05-01

Aluminium substituted nickel ferrite nanoparticles were synthesized by High Energy Ball milling (HEBM) of the mixture of α-NiO, α-Al2O3 and α-Fe2O3 followed by annealing at 1000˚C. X-ray diffraction (XRD) and Energy dispersive spectroscopy analysis (EDS) characterization was done for Aluminium substituted nickel ferrite. The structural analysis reveals the formation of the single phase compound. The average grain size was estimated by X-ray diffraction technique ranges from 30 to 10 nm with the increasing concentration of Aluminium. EDS spectra conforms the homogeneous mixing and purity of ferrite.

Generation of polypeptide-templated gold nanoparticles using ionizing radiation.

PubMed

Walker, Candace Rae; Pushpavanam, Karthik; Nair, Divya Geetha; Potta, Thrimoorthy; Sutiyoso, Caesario; Kodibagkar, Vikram D; Sapareto, Stephen; Chang, John; Rege, Kaushal

2013-08-13

Ionizing radiation, including γ rays and X-rays, are high-energy electromagnetic radiation with diverse applications in nuclear energy, astrophysics, and medicine. In this work, we describe the use of ionizing radiation and cysteine-containing elastin-like polypeptides (C(n)ELPs, where n = 2 or 12 cysteines in the polypeptide sequence) for the generation of gold nanoparticles. In the presence of C(n)ELPs, ionizing radiation doses higher than 175 Gy resulted in the formation of maroon-colored gold nanoparticle dispersions, with maximal absorbance at 520 nm, from colorless metal salts. Visible color changes were not observed in any of the control systems, indicating that ionizing radiation, gold salt solution, and C(n)ELPs were all required for nanoparticle formation. The hydrodynamic diameters of nanoparticles, determined using dynamic light scattering, were in the range of 80-150 nm, while TEM imaging indicated the formation of gold cores 10-20 nm in diameter. Interestingly, C2ELPs formed 1-2 nm diameter gold nanoparticles in the absence of radiation. Our results describe a facile method of nanoparticle formation in which nanoparticle size can be tailored based on radiation dose and C(n)ELP type. Further improvements in these polypeptide-based systems can lead to colorimetric detection of ionizing radiation in a variety of applications.

Synthesis and characterization of biopolymer protected zinc sulphide nanoparticles

NASA Astrophysics Data System (ADS)

Senapati, U. S.; Sarkar, D.

2015-09-01

Zinc sulphide (ZnS) nanoparticles are prepared by a simple, economic and green synthesis route. X-ray diffraction patterns confirm zinc blend structure. ZnS formation is confirmed through chemical analysis by energy dispersive analysis of X-rays. Transmission electron microscopy reveals formation of nanosize with dimension in the range of 8-2 nm. Band gap of the nanocrystals is found to lie in the range of 4.51-4.65 eV. Photoluminescence study indicate defect like vacancies. The growth mechanism of ZnS nanoparticles is discussed with the help of Fourier transform infrared spectroscopy and thermogravimetric analysis. The materials show high dielectric constant compared to its bulk counterpart. The dielectric loss of the samples shows anomalous behaviour. The frequency dependent A.C. conductivity of the samples is discussed both in high and low frequency regimes. Current-voltage (I-V) characteristic performed under dark and under illumination, shows excellent light response of the material.

Ductile flow of methane hydrate

USGS Publications Warehouse

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

2003-01-01

Compressional creep tests (i.e., constant applied stress) conducted on pure, polycrystalline methane hydrate over the temperature range 260-287 K and confining pressures of 50-100 MPa show this material to be extraordinarily strong compared to other icy compounds. The contrast with hexagonal water ice, sometimes used as a proxy for gas hydrate properties, is impressive: over the thermal range where both are solid, methane hydrate is as much as 40 times stronger than ice at a given strain rate. The specific mechanical response of naturally occurring methane hydrate in sediments to environmental changes is expected to be dependent on the distribution of the hydrate phase within the formation - whether arranged structurally between and (or) cementing sediments grains versus passively in pore space within a sediment framework. If hydrate is in the former mode, the very high strength of methane hydrate implies a significantly greater strain-energy release upon decomposition and subsequent failure of hydrate-cemented formations than previously expected.

An experimental investigation of alternative propellants for the helicon double layer thruster

NASA Astrophysics Data System (ADS)

Charles, C.; Boswell, R. W.; Laine, R.; MacLellan, P.

2008-09-01

Ion energy distribution functions are measured using a retarding field energy analyser located 7.5 cm downstream of a helicon double layer plasma source, respectively, operating with four molecular gases: nitrogen (N2), methane (CH4), ammonia (NH3) and nitrous oxide (N2O). For radiofrequency powers of a few hundred watts, and a magnetic field diverging from about 0.013 T (130 G) in the source to about 0.001 T (10 G) in the exhaust, an ion beam is detected for each propellant over a very similar operating pressure range (~0.023 Pa (0.17 mTorr) to ~0.267 Pa (2 mTorr)), as a result of spontaneous electric double layer formation near the exit of the plasma source. The characteristics of the ion beam versus operating pressure closely follow those previously obtained in argon, xenon and hydrogen. The ion beam exhaust velocity in space is found to be in the 17-19 km s-1 range in N2, 21-27 km s-1 range in CH4 and NH3 and 14-16 km s-1 range in N2O.

Earth Battery: An Approach for Reducing the Carbon and Water Intensity of Energy

NASA Astrophysics Data System (ADS)

Buscheck, T. A.; Bielicki, J. M.; Randolph, J.

2016-12-01

Mitigating climate change requires a range of measures, including increased use of renewable and low-carbon energy and reducing the CO2 intensity of fossil energy use. Our approach, called the Earth Battery, uses the storage of supercritical CO2, N2, or pressurized air to enable utility-scale energy storage needed for increased use of variable renewable energy and low-carbon baseload power. When deployed with CO2, the Earth Battery is designed to address the major deployment barriers to CO2 capture, utilization, and storage (CCUS) by managing overpressure and creating a business case for CO2 storage. We use the huge fluid and thermal storage capacity of the earth, together with overpressure driven by CO2, N2, or pressurized air storage, to harvest, store, and dispatch energy from subsurface (geothermal) and surface (solar, fossil) thermal resources, as well as excess energy from electric grids. The storage of CO2, N2, or air enables the earth to function as a low-carbon energy-system hub. Stored CO2, N2, or air plays three key roles: (1) as a supplemental fluid that creates pressure to efficiently recirculate working fluids that store and recover energy, (2) as a working fluid for efficient, low-water-intensity electricity conversion, and (3) as a shock absorber to allow diurnal and seasonal recharge/discharge cycles with minimal pressure oscillations, providing large pressure-storage capacity, with reduced risk of induced seismicity or leakage of stored CO2. To keep reservoir pressures in a safe range, a portion of the produced brine is diverted to generate water. Concentric rings of injection and production wells create a hydraulic divide to store pressure, CO2, N2/air, and thermal energy. Such storage can take excess power from the grid and excess thermal energy, and dispatch that energy when it is demanded. The system is pressurized and heated when power supply exceeds demand and depressurized when demand exceeds supply. The Earth Battery is designed for locations where a permeable geologic formation is overlain by an impermeable formation that constrains migration of buoyant CO2, N2/air, and heated brine. Such geologic conditions exist over half of the contiguous United States. This work was performed under the auspices of the USDOE by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

The effect of different oxygen exchange layers on TaO x based RRAM devices

NASA Astrophysics Data System (ADS)

Alamgir, Zahiruddin; Holt, Joshua; Beckmann, Karsten; Cady, Nathaniel C.

2018-01-01

In this work, we investigated the effect of the oxygen exchange layer (OEL) on the resistive switching properties of TaO x based memory cells. It was found that the forming voltage, SET-RESET voltage, R off, R on and retention properties are strongly correlated with the oxygen scavenging ability of the OEL, and the resulting oxygen vacancy formation ability of this layer. Higher forming voltage was observed for OELs having lower electronegativity/lower Gibbs free energy for oxide formation, and devices fabricated with these OELs exhibited an increased memory window, when using similar SET-RESET voltage range.

First-principles research on the optical and electrical properties and mechanisms of In-doped ZnO

NASA Astrophysics Data System (ADS)

Hou, Qingyu; Xi, Dongmin; Li, Wenling; Jia, Xiaofang; Xu, Zhenchao

2018-05-01

The absorption spectra and conductivity of In-doped ZnO still exhibit differences. To resolve this contradiction, the ZnO supercell models with different In doping amounts and the Zn0.9375In0.0625(Zni)0.0625O supercell model were both constructed. When the geometrical structure of all the models was optimized, the GGA + U and GGA used to calculate the energy. In the range of In doping used in this study, the formation energy of In-doped ZnO under Zn-rich conditions is lower than that under O-rich conditions, thereby implying a more stability of In-doped ZnO under Zn-rich than that under O-rich. With the increased In doping content, the volume and the formation energy of the doped system increase, the doped systems become unstable, and doping becomes difficult. Furthermore, the band gaps are narrowed, and the red shift of absorption spectrum is enhanced. In the In doping amount ranging within 0.01389-0.05556, the electron effective mass decreases first and subsequently increases, and the electron concentration increases. The mobility and conductivity also increase first and subsequently decrease. These results are in accordance with the experimental results. The volume of Zn0.9375In0.0625(Zni)0.0625O with the coexistence of In replacing Zn and interstitial Zn is large. The band gap is widened and the absorption spectrum is blue-shifted in the UV region.

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.

Effect of medium range order on pulsed laser crystallization of amorphous germanium thin films

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

Li, T. T., E-mail: li48@llnl.gov; Bayu Aji, L. B.; Heo, T. W.

Sputter deposited amorphous Ge thin films had their nanostructure altered by irradiation with high-energy Ar{sup +} ions. The change in the structure resulted in a reduction in medium range order (MRO) characterized using fluctuation electron microscopy. The pulsed laser crystallization kinetics of the as-deposited versus irradiated materials were investigated using the dynamic transmission electron microscope operated in the multi-frame movie mode. The propagation rate of the crystallization front for the irradiated material was lower; the changes were correlated to the MRO difference and formation of a thin liquid layer during crystallization.

Effect of medium range order on pulsed laser crystallization of amorphous germanium thin films

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

Li, T. T.; Bayu Aji, L. B.; Heo, T. W.

Sputter deposited amorphous Ge thin films had their nanostructure altered by irradiation with high-energy Ar + ions. The change in the structure resulted in a reduction in medium range order (MRO) characterized using fluctuation electron microscopy. The pulsed laser crystallization kinetics of the as-deposited versus irradiated materials were investigated using the dynamic transmission electron microscope operated in the multi-frame movie mode. In conclusion, the propagation rate of the crystallization front for the irradiated material was lower; the changes were correlated to the MRO difference and formation of a thin liquid layer during crystallization.

Effect of medium range order on pulsed laser crystallization of amorphous germanium thin films

DOE PAGES

Li, T. T.; Bayu Aji, L. B.; Heo, T. W.; ...

2016-06-03

Sputter deposited amorphous Ge thin films had their nanostructure altered by irradiation with high-energy Ar + ions. The change in the structure resulted in a reduction in medium range order (MRO) characterized using fluctuation electron microscopy. The pulsed laser crystallization kinetics of the as-deposited versus irradiated materials were investigated using the dynamic transmission electron microscope operated in the multi-frame movie mode. In conclusion, the propagation rate of the crystallization front for the irradiated material was lower; the changes were correlated to the MRO difference and formation of a thin liquid layer during crystallization.

Free energy calculations give insight into the stereoselective hydroxylation of α-ionones by engineered cytochrome P450 BM3 mutants.

PubMed

de Beer, Stephanie B A; Venkataraman, Harini; Geerke, Daan P; Oostenbrink, Chris; Vermeulen, Nico P E

2012-08-27

Previously, stereoselective hydroxylation of α-ionone by Cytochrome P450 BM3 mutants M01 A82W and M11 L437N was observed. While both mutants hydroxylate α-ionone in a regioselective manner at the C3 position, M01 A82W catalyzes formation of trans-3-OH-α-ionone products whereas M11 L437N exhibits opposite stereoselectivity, producing trans-(3S,6S)-OH-α-ionone and cis-(3S,6R)-OH-α-ionone. Here, we explore the stereoselective C3 hydroxylation of α-ionone by Cytochrome P450 BM3 mutants M01 A82W and M11 L437N using molecular dynamics-based free energy calculations to study the interaction between the enzyme and both the substrates and the products. The one-step perturbation approach is applied using an optimized reference state for substrates and products. While the free energy differences between the substrates free in solution amount to ~0 kJ mol(-1), the differences in mutant M01 A82W agree with the experimentally obtained dissociation constants K(d). Moreover, a correlation with experimentally observed trends in product formation is found in both mutants. The trans isomers show the most favorable relative binding free energy in the range of all four possible hydroxylated diastereomers for mutant M01 A82W, while the trans product from (6S)-α-ionone and the cis product from (6R)-α-ionone show highest affinity for mutant M11 L437N. Marcus theory is subsequently used to relate the thermodynamic stability to transition state energies and rates of formation.

Evidences of quark-gluon plasma formation in central nuclear collisions

NASA Astrophysics Data System (ADS)

Sagun, V. V.; Bugaev, K. A.; Ivanytskyi, A. I.; Oliinychenko, D. R.

2017-01-01

Due to the absence of clear and unambiguous theoretical signals of the deconfinement transition from hadron matter to quark-gluon plasma (QGP) the experimental searches of QGP formation are based the analysis of various irregularities in the collision energy dependence of thermodynamic and hydrodynamic quantities. Here we present several remarkable irregularities at chemical freeze-out (CFO) of hadrons which are found using an advanced version of the hadron resonance gas model (HRGM). Among them are the sharp peaks of the trace anomaly and baryonic density which are seen at the center of mass energies √sNN = 4.9 GeV and √sNN = 9.2 GeV, and the two sets of highly correlated quasi-plateaus in the collision energy dependence of the entropy per baryon, total pion number per baryon, and thermal pion number per baryon which we found at the center of mass energies 3.8-4.9 GeV and 7.6-10 GeV. In addition we found a significant change of slope of the hadron yield ratios {Λ \\over p} and {{Λ - \\bar Λ } \\over {p - \\bar p}}, when the center of mass collision energy increases from 4.3 GeV to 4.9 GeV and from 7.6 GeV to 9.2 GeV [1]. The increase of slopes of these ratios at the collision energy interval 4.3-4.9 GeV is accompanied by a dramatic growth of resonance decays at CFO. We argue that such a strong correlation between the previously found irregularities and an enhancement of strangeness production can serve as the quark-gluon plasma formation signature. Hence, we conclude that a dramatic change of the system properties seen in the narrow collision energy range √sNN = 4.3-4.9 GeV may open entirely new possibilities for experimental studies of QGP properties at NICA JINR and FAIR GSI accelerators.

Sedimentation Efficiency of Condensation Clouds in Substellar Atmospheres

NASA Astrophysics Data System (ADS)

Gao, Peter; Marley, Mark S.; Ackerman, Andrew S.

2018-03-01

Condensation clouds in substellar atmospheres have been widely inferred from spectra and photometric variability. Up until now, their horizontally averaged vertical distribution and mean particle size have been largely characterized using models, one of which is the eddy diffusion–sedimentation model from Ackerman and Marley that relies on a sedimentation efficiency parameter, f sed, to determine the vertical extent of clouds in the atmosphere. However, the physical processes controlling the vertical structure of clouds in substellar atmospheres are not well understood. In this work, we derive trends in f sed across a large range of eddy diffusivities (K zz ), gravities, material properties, and cloud formation pathways by fitting cloud distributions calculated by a more detailed cloud microphysics model. We find that f sed is dependent on K zz , but not gravity, when K zz is held constant. f sed is most sensitive to the nucleation rate of cloud particles, as determined by material properties like surface energy and molecular weight. High surface energy materials form fewer, larger cloud particles, leading to large f sed (>1), and vice versa for materials with low surface energy. For cloud formation via heterogeneous nucleation, f sed is sensitive to the condensation nuclei flux and radius, connecting cloud formation in substellar atmospheres to the objects’ formation environments and other atmospheric aerosols. These insights could lead to improved cloud models that help us better understand substellar atmospheres. For example, we demonstrate that f sed could increase with increasing cloud base depth in an atmosphere, shedding light on the nature of the brown dwarf L/T transition.

UV-luminous, star-forming hosts of z ~ 2 reddened quasars in the Dark Energy Survey

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

Wethers, C. F.; Banerji, M.; Hewett, P. C.

We present the first rest-frame UV population study of 17 heavily reddened, high-luminosity (E(B-V)more » $$_{\\rm{QSO}}\\gtrsim$$ 0.5; L$$_{\\rm{bol}}>$$ 10$$^{46}$$ergs$$^{-1}$$) broad-line quasars at $1.5 < z < 2.7$. We combine the first year of deep, optical, ground-based observations from the Dark Energy Survey (DES) with the near infrared VISTA Hemisphere Survey (VHS) and UKIDSS Large Area Survey (ULAS) data, from which the reddened quasars were initially identified. We demonstrate that the significant dust reddening towards the quasar in our sample allows host galaxy emission to be detected at the rest-frame UV wavelengths probed by the DES photometry. By exploiting this reddening effect, we disentangle the quasar emission from that of the host galaxy via spectral energy distribution (SED) fitting. We find evidence for a relatively unobscured, star-forming host galaxy in at least ten quasars, with a further three quasars exhibiting emission consistent with either star formation or scattered light. From the rest-frame UV emission, we derive instantaneous, dust-corrected star formation rates (SFRs) in the range 25 < SFR$$_{\\rm{UV}}$$ < 365 M$$_{\\odot}$$yr$$^{-1}$$, with an average SFR$$_{\\rm{UV}}$$ = 130 $$\\pm$$ 95 M$$_{\\odot}$$yr$$^{-1}$$. In conclusion, we find a broad correlation between SFR$$_{\\rm{UV}}$$ and the bolometric quasar luminosity. Overall, our results show evidence for coeval star formation and black hole accretion occurring in luminous, reddened quasars at the peak epoch of galaxy formation.« less

UV-luminous, star-forming hosts of z ~ 2 reddened quasars in the Dark Energy Survey

DOE PAGES

Wethers, C. F.; Banerji, M.; Hewett, P. C.; ...

2018-01-05

We present the first rest-frame UV population study of 17 heavily reddened, high-luminosity (E(B-V)more » $$_{\\rm{QSO}}\\gtrsim$$ 0.5; L$$_{\\rm{bol}}>$$ 10$$^{46}$$ergs$$^{-1}$$) broad-line quasars at $1.5 < z < 2.7$. We combine the first year of deep, optical, ground-based observations from the Dark Energy Survey (DES) with the near infrared VISTA Hemisphere Survey (VHS) and UKIDSS Large Area Survey (ULAS) data, from which the reddened quasars were initially identified. We demonstrate that the significant dust reddening towards the quasar in our sample allows host galaxy emission to be detected at the rest-frame UV wavelengths probed by the DES photometry. By exploiting this reddening effect, we disentangle the quasar emission from that of the host galaxy via spectral energy distribution (SED) fitting. We find evidence for a relatively unobscured, star-forming host galaxy in at least ten quasars, with a further three quasars exhibiting emission consistent with either star formation or scattered light. From the rest-frame UV emission, we derive instantaneous, dust-corrected star formation rates (SFRs) in the range 25 < SFR$$_{\\rm{UV}}$$ < 365 M$$_{\\odot}$$yr$$^{-1}$$, with an average SFR$$_{\\rm{UV}}$$ = 130 $$\\pm$$ 95 M$$_{\\odot}$$yr$$^{-1}$$. In conclusion, we find a broad correlation between SFR$$_{\\rm{UV}}$$ and the bolometric quasar luminosity. Overall, our results show evidence for coeval star formation and black hole accretion occurring in luminous, reddened quasars at the peak epoch of galaxy formation.« less

Quality and age of shallow groundwater in the Bakken Formation production area, Williston Basin, Montana and North Dakota

USGS Publications Warehouse

McMahon, Peter B.; Caldwell, Rodney R.; Galloway, Joel M.; Valder, Joshua F.; Hunt, Andrew G.

2015-01-01

The quality and age of shallow groundwater in the Bakken Formation production area were characterized using data from 30 randomly distributed domestic wells screened in the upper Fort Union Formation. Comparison of inorganic and organic chemical concentrations to health based drinking-water standards, correlation analysis of concentrations with oil and gas well locations, and isotopic data give no indication that energy-development activities affected groundwater quality. It is important, however, to consider these results in the context of groundwater age. Most samples were recharged before the early 1950s and had 14C ages ranging from 30,000 years. Thus, domestic wells may not be as well suited for detecting contamination associated with recent surface spills as shallower wells screened near the water table. Old groundwater could be contaminated directly by recent subsurface leaks from imperfectly cemented oil and gas wells, but horizontal groundwater velocities calculated from 14C ages imply that the contaminants would still be less than 0.5 km from their source. For the wells sampled in this study, the median distance to the nearest oil and gas well was 4.6 km. Because of the slow velocities, a long-term commitment to groundwater monitoring in the upper Fort Union Formation is needed to assess the effects of energy development on groundwater quality. In conjunction with that effort, monitoring could be done closer to energy-development activities to increase the likelihood of early detection of groundwater contamination if it did occur.

Computational discovery of stable M2A X phases

NASA Astrophysics Data System (ADS)

Ashton, Michael; Hennig, Richard G.; Broderick, Scott R.; Rajan, Krishna; Sinnott, Susan B.

2016-08-01

The family of layered Mn +1A Xn compounds provides a large class of materials with applications ranging from magnets to high-temperature coatings to nuclear cladding. In this work, we employ a density-functional-theory-based discovery approach to identify a large number of thermodynamically stable Mn +1A Xn compounds, where n =1 , M =Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta; A =Al, Si, P, S, Ga, Ge, As, Cd, In, Sn, Tl, Pb; and X =C, N. We calculate the formation energy for 216 pure M2A X compounds and 10 314 solid solutions, (MM') 2(A A') (X X') , relative to their competing phases. We find that the 49 experimentally known M2A X phases exhibit formation energies of less than 30 meV/atom. Among the 10 530 compositions considered, 3140 exhibit formation energies below 30 meV/atom, most of which have yet to be experimentally synthesized. A significant subset of 301 compositions exhibits strong exothermic stability in excess of 100 meV/atom, indicating favorable synthesis conditions. We identify empirical design rules for stable M2A X compounds. Among the metastable M2A X compounds are two Cr-based compounds with ferromagnetic ordering and expected Curie temperatures around 75 K. These results can serve as a map for the experimental design and synthesis of different M2A X compounds.

Electronic structure and mechanical properties of plasma nitrided ferrous alloys

NASA Astrophysics Data System (ADS)

Portolan, E.; Baumvol, I. J. R.; Figueroa, C. A.

2009-04-01

The electronic structures of the near-surface regions of two different nitrided steels (AISI 316 and 4140) were investigated using X-ray photoelectron spectroscopy. Photoelectron groups from all main chemical elements involved were addressed for steel samples with implanted-N concentrations in the range 16-32 at.%. As the implanted-N concentrations were increased, rather contrasting behaviors were observed for the two kinds of steel. The N1s photoelectrons had spectral shifts toward lower (nitrided AISI 316) or higher (nitrided AISI 4140) binding energies, whereas the Fe2p 3/2 photoelectron spectrum remains at a constant binding energy (nitrided AISI 316) or shifts toward higher binding energies (AISI 4140). These trends are discussed in terms of the metallic nitride formation and the overlapping of atomic orbitals. For nitrided AISI 316, a semi-classical approach of charge transfer between Cr and N is used to explain the experimental facts (formation of CrN), while for nitrided AISI 4140 we propose that the interaction between orbitals 4s from Fe and 2p from N promotes electrons to the conduction band increasing the electrical attraction of the N1s and Fe2p electrons in core shells (formation of FeN x). The increase in hardness of the steel upon N implantation is attributed to the localization of electrons in specific bonds, which diminishes the metallic bond character.

Free cooling phase-diagram of hard-spheres with short- and long-range interactions

NASA Astrophysics Data System (ADS)

Gonzalez, S.; Thornton, A. R.; Luding, S.

2014-10-01

We study the stability, the clustering and the phase-diagram of free cooling granular gases. The systems consist of mono-disperse particles with additional non-contact (long-range) interactions, and are simulated here by the event-driven molecular dynamics algorithm with discrete (short-range shoulders or wells) potentials (in both 2D and 3D). Astonishingly good agreement is found with a mean field theory, where only the energy dissipation term is modified to account for both repulsive or attractive non-contact interactions. Attractive potentials enhance cooling and structure formation (clustering), whereas repulsive potentials reduce it, as intuition suggests. The system evolution is controlled by a single parameter: the non-contact potential strength scaled by the fluctuation kinetic energy (granular temperature). When this is small, as expected, the classical homogeneous cooling state is found. However, if the effective dissipation is strong enough, structure formation proceeds, before (in the repulsive case) non-contact forces get strong enough to undo the clustering (due to the ongoing dissipation of granular temperature). For both repulsive and attractive potentials, in the homogeneous regime, the cooling shows a universal behaviour when the (inverse) control parameter is used as evolution variable instead of time. The transition to a non-homogeneous regime, as predicted by stability analysis, is affected by both dissipation and potential strength. This can be cast into a phase diagram where the system changes with time, which leaves open many challenges for future research.

Stabilities of protonated water-ammonia clusters

NASA Astrophysics Data System (ADS)

Sundén, A. E. K.; Støchkel, K.; Hvelplund, P.; Brøndsted Nielsen, S.; Dynefors, B.; Hansen, K.

2018-05-01

Branching ratios of water and ammonia evaporation have been measured for spontaneous evaporation from protonated mixed clusters H+(H2O)n(NH3)m in the size range 0 ≤ n ≤ 11 and 0 ≤ m ≤ 7. Mixed clusters evaporate water except for clusters containing six or more ammonia molecules, indicating the formation of a stable core of one ammonium ion surrounded by four ammonia molecules and a second shell consisting predominantly of water. We relate evaporative branching ratios to free energy differences between the products of competing channels and determine the free energy differences for clusters with up to seven ammonia molecules. Clusters containing up to five ammonia molecules show a very strong scaling of these free energy differences.

Nanostructured porous graphene and its composites for energy storage applications

NASA Astrophysics Data System (ADS)

Ramos Ferrer, Pablo; Mace, Annsley; Thomas, Samantha N.; Jeon, Ju-Won

2017-10-01

Graphene, 2D atomic-layer of sp2 carbon, has attracted a great deal of interest for use in solar cells, LEDs, electronic skin, touchscreens, energy storage devices, and microelectronics. This is due to excellent properties of graphene, such as a high theoretical surface area, electrical conductivity, and mechanical strength. The fundamental structure of graphene is also manipulatable, allowing for the formation of an even more extraordinary material, porous graphene. Porous graphene structures can be categorized as microporous, mesoporous, or macroporous depending on the pore size, all with their own unique advantages. These characteristics of graphene, which are further explained in this paper, may be the key to greatly improving a wide range of applications in energy storage systems.

Origin of strong dispersion in Hubbard insulators

DOE PAGES

Wang, Y.; Wohlfeld, K.; Moritz, B.; ...

2015-08-10

Using cluster perturbation theory, we explain the origin of the strongly dispersive feature found at high binding energy in the spectral function of the Hubbard model. By comparing the Hubbard and $t₋J₋3s$ model spectra, we show that this dispersion does not originate from either coupling to spin fluctuations ($∝ J$ ) or the free hopping ($∝ t$ ). Instead, it should be attributed to a long-range, correlated hopping $∝ t²/U$ which allows an effectively free motion of the hole within the same antiferromagnetic sublattice. This origin explains both the formation of the high-energy anomaly in the single-particle spectrum and themore » sensitivity of the high-binding-energy dispersion to the next-nearest-neighbor hopping $t'$ .« less

Nanostructured porous graphene and its composites for energy storage applications.

PubMed

Ramos Ferrer, Pablo; Mace, Annsley; Thomas, Samantha N; Jeon, Ju-Won

2017-01-01

Graphene, 2D atomic-layer of sp 2 carbon, has attracted a great deal of interest for use in solar cells, LEDs, electronic skin, touchscreens, energy storage devices, and microelectronics. This is due to excellent properties of graphene, such as a high theoretical surface area, electrical conductivity, and mechanical strength. The fundamental structure of graphene is also manipulatable, allowing for the formation of an even more extraordinary material, porous graphene. Porous graphene structures can be categorized as microporous, mesoporous, or macroporous depending on the pore size, all with their own unique advantages. These characteristics of graphene, which are further explained in this paper, may be the key to greatly improving a wide range of applications in energy storage systems.

The Effects of Galaxy Interactions on Star Formation

NASA Astrophysics Data System (ADS)

Beverage, Aliza; Weiner, Aaron; Ramos Padilla, Andres; Ashby, Matthew; Smith, Howard A.

2018-01-01

Galaxy interactions are key events in galaxy evolution, and are widely thought to trigger significant increases in star formation. However, the mechanisms and timescales for these increases are still not well understood. In order to probe the effects of mergers, we undertook an investigation based on the Spitzer Interacting Galaxies Survey (SIGS), a sample of 102 nearby galaxies in 48 systems ranging from weakly interacting to near coalescence. Our study is unique in that we use both broadband photometry and a large sample of objects chosen to be statistically meaningful. Our data come from 32 broad bands ranging from the UV to far-IR, and we model spectral energy distributions (SEDs) using the Code for Investigating Galaxy Emission (CIGALE) to estimate physical characteristics for each galaxy. We find marginal statistical correlations between galaxy interaction strength and dust luminosity and the distribution of dust mass as a function of heating intensity. The specific star formation rates, however, do not show any enhancement across the interaction stages. This result challenges conventional wisdom that mergers induce star formation throughout galaxy interaction.The SAO REU program is funded in part by the National Science Foundation REU and Department of Defense ASSURE programs under NSF Grant no. 1262851, and by the Smithsonian Institution.

VizieR Online Data Catalog: Type 2 AGN host galaxies in Chandra-COSMOS (Suh+, 2017)

NASA Astrophysics Data System (ADS)

Suh, H.; Civano, F.; Hasinger, G.; Lusso, E.; Lanzuisi, G.; Marchesi, S.; Trakhtenbrot, B.; Allevato, V.; Cappelluti, N.; Capak, P. L.; Elvis, M.; Griffiths, R. E.; Laigle, C.; Lira, P.; Riguccini, L.; Rosario, D. J.; Salvato, M.; Schawinski, K.; Vignali, C.

2018-01-01

We investigate the star formation properties of a large sample of ~2300 X-ray-selected Type 2 Active Galactic Nuclei (AGNs) host galaxies out to z~3 in the Chandra COSMOS Legacy Survey in order to understand the connection between the star formation and nuclear activity. Making use of the existing multi-wavelength photometric data available in the COSMOS field, we perform a multi-component modeling from far-infrared to near-ultraviolet using a nuclear dust torus model, a stellar population model and a starburst model of the spectral energy distributions (SEDs). Through detailed analyses of SEDs, we derive the stellar masses and the star formation rates (SFRs) of Type 2 AGN host galaxies. The stellar mass of our sample is in the range of 93), and grow slowly through secular fueling processes hosting moderate-luminosity AGNs. (1 data file).

Thermal equilibrium concentration of intrinsic point defects in heavily doped silicon crystals - Theoretical study of formation energy and formation entropy in area of influence of dopant atoms-

NASA Astrophysics Data System (ADS)

Kobayashi, K.; Yamaoka, S.; Sueoka, K.; Vanhellemont, J.

2017-09-01

It is well known that p-type, neutral and n-type dopants affect the intrinsic point defect (vacancy V and self-interstitial I) behavior in single crystal Si. By the interaction with V and/or I, (1) growing Si crystals become more V- or I-rich, (2) oxygen precipitation is enhanced or retarded, and (3) dopant diffusion is enhanced or retarded, depending on the type and concentration of dopant atoms. Since these interactions affect a wide range of Si properties ranging from as-grown crystal quality to LSI performance, numerical simulations are used to predict and to control the behavior of both dopant atoms and intrinsic point defects. In most cases, the thermal equilibrium concentrations of dopant-point defect pairs are evaluated using the mass action law by taking only the binding energy of closest pair to each other into account. The impacts of dopant atoms on the formation of V and I more distant than 1st neighbor and on the change of formation entropy are usually neglected. In this study, we have evaluated the thermal equilibrium concentrations of intrinsic point defects in heavily doped Si crystals. Density functional theory (DFT) calculations were performed to obtain the formation energy (Ef) of the uncharged V and I at all sites in a 64-atom supercell around a substitutional p-type (B, Ga, In, and Tl), neutral (C, Ge, and Sn) and n-type (P, As, and Sb) dopant atom. The formation (vibration) entropies (Sf) of free I, V and I, V at 1st neighboring site from B, C, Sn, P and As atoms were also calculated with the linear response method. The dependences of the thermal equilibrium concentrations of trapped and total intrinsic point defects (sum of free I or V and I or V trapped with dopant atoms) on the concentrations of B, C, Sn, P and As in Si were obtained. Furthermore, the present evaluations well explain the experimental results of the so-called ;Voronkov criterion; in B and C doped Si, and also the observed dopant dependent void sizes in P and As doped Si crystals. The expressions obtained in the present work are very useful for the numerical simulation of grown-in defect behavior, oxygen precipitation and dopant diffusion in heavily doped Si. DFT calculations also showed that Coulomb interaction reaches approximately 30 Å from p (n)-type dopant atoms to I (V) in Si.

Photoactive bile salts with critical micellar concentration in the micromolar range.

PubMed

Gomez-Mendoza, Miguel; Marin, M Luisa; Miranda, Miguel A

2016-05-14

The aggregation behavior of bile salts is strongly dependent on the number of hydroxyl groups. Thus, cholic acid (CA), with three hydroxyls, starts forming aggregates at 15 mM, while deoxycholic, chenodeoxycholic or ursodeoxycholic acids, with two hydroxyls, start aggregating at 5-10 mM; for lithocholic acid, with only one hydroxyl group, aggregation is observed at lower concentration (2-3 mM). Here, the singular self-assembling properties of dansyl and naproxen derivatives of CA (3β-Dns-CA and 3β-NPX-CA, respectively) have been demonstrated on the basis of their photoactive properties. Thus, the emission spectra of 3β-Dns-CA registered at increasing concentrations (25-140 μM) showed a remarkable non-linear enhancement in the emission intensity accompanied by a hypsochromic shift of the maximum and up to a three-fold increase in the singlet lifetime. The inflection point at around 50-70 μM pointed to the formation of unprecedented assemblies at such low concentrations. In the case of 3β-NPX-CA, when the NPX relative triplet lifetime was plotted against concentration, a marked increase (up to two-fold) was observed at 40-70 μM, indicating the formation of new 3β-NPX-CA assemblies at ca. 50 μM. Additional evidence supporting the formation of new 3β-Dns-CA or 3β-NPX-CA assemblies at 40-70 μM was obtained from singlet excited state quenching experiments using iodide. Moreover, to address the potential formation of hybrid assemblies, 1 : 1 mixtures of 3β-Dns-CA and 3β-NPX-CA (2-60 μM, total concentration) were subjected to steady-state fluorescence experiments, and their behavior was compared to that of the pure photoactive derivatives. A lower increase in the emission was observed for 3β-NPX-CA in the mixture, while a huge increase was experienced by 3β-Dns-CA in the same concentration range (up to 60 μM total). A partial intermolecular energy transfer from NPX to Dns, consistent with their reported singlet energies, was revealed, pointing to the formation of extremely fluorescent hybrid assemblies at 5-10 μM (total concentration). The morphology of the entities was investigated by means of confocal microscopy. At 90 μM, 3β-Dns-CA showed disperse assemblies in the μm range.

GAMA/G10-COSMOS/3D-HST: the 0 < z < 5 cosmic star formation history, stellar-mass, and dust-mass densities

NASA Astrophysics Data System (ADS)

Driver, Simon P.; Andrews, Stephen K.; da Cunha, Elisabete; Davies, Luke J.; Lagos, Claudia; Robotham, Aaron S. G.; Vinsen, Kevin; Wright, Angus H.; Alpaslan, Mehmet; Bland-Hawthorn, Joss; Bourne, Nathan; Brough, Sarah; Bremer, Malcolm N.; Cluver, Michelle; Colless, Matthew; Conselice, Christopher J.; Dunne, Loretta; Eales, Steve A.; Gomez, Haley; Holwerda, Benne; Hopkins, Andrew M.; Kafle, Prajwal R.; Kelvin, Lee S.; Loveday, Jon; Liske, Jochen; Maddox, Steve J.; Phillipps, Steven; Pimbblet, Kevin; Rowlands, Kate; Sansom, Anne E.; Taylor, Edward; Wang, Lingyu; Wilkins, Stephen M.

2018-04-01

We use the energy-balance code MAGPHYS to determine stellar and dust masses, and dust corrected star formation rates for over 200 000 GAMA galaxies, 170 000 G10-COSMOS galaxies, and 200 000 3D-HST galaxies. Our values agree well with previously reported measurements and constitute a representative and homogeneous data set spanning a broad range in stellar-mass (108-1012 M⊙), dust-mass (106-109 M⊙), and star formation rates (0.01-100 M⊙yr-1), and over a broad redshift range (0.0 < z < 5.0). We combine these data to measure the cosmic star formation history (CSFH), the stellar-mass density (SMD), and the dust-mass density (DMD) over a 12 Gyr timeline. The data mostly agree with previous estimates, where they exist, and provide a quasi-homogeneous data set using consistent mass and star formation estimators with consistent underlying assumptions over the full time range. As a consequence our formal errors are significantly reduced when compared to the historic literature. Integrating our CSFH we precisely reproduce the SMD with an interstellar medium replenishment factor of 0.50 ± 0.07, consistent with our choice of Chabrier initial mass function plus some modest amount of stripped stellar mass. Exploring the cosmic dust density evolution, we find a gradual increase in dust density with lookback time. We build a simple phenomenological model from the CSFH to account for the dust-mass evolution, and infer two key conclusions: (1) For every unit of stellar mass which is formed 0.0065-0.004 units of dust mass is also formed. (2) Over the history of the Universe approximately 90-95 per cent of all dust formed has been destroyed and/or ejected.

Tailoring the Edge Structure of Molybdenum Disulfide toward Electrocatalytic Reduction of Carbon Dioxide

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

Abbasi, Pedram; Asadi, Mohammad; Liu, Cong

2017-01-24

Electrocatalytic conversion of carbon dioxide (CO2) into energy-rich fuels is considered to be the most efficient approach to achieve a carbon neutral cycle. Transition-metal dichalcogenides (TMDCs) have recently shown a very promising catalytic performance for CO2 reduction reaction in an ionic liquid electrolyte. Here, we report that the catalytic performance of molybdenum disulfide (MoS2), a member of TMDCs, can be significantly improved by using an appropriate dopant. Our electrochemical results indicate that 5% niobium (Nb)-doped vertically aligned MoS2 in ionic liquid exhibits 1 order of magnitude higher CO formation turnover frequency (TOF) than pristine MoS2 at an overpotential range ofmore » 50-150 mV. The TOF of this catalyst is also 2 orders of magnitude higher than that of Ag nanoparticles over the entire range of studied overpotentials (100-650 mV). Moreover, the in situ differential electrochemical mass spectrometry experiment shows the onset overpotential of 31 mV for this catalyst, which is the lowest onset potential for CO2 reduction reaction reported so far. Our density functional theory calculations reveal that low concentrations of Nb near the Mo edge atoms can enhance the TOF of CO formation by modifying the binding energies of intermediates to MoS2 edge atoms.« less

Collision energy-resolved study of the emission cross-section and the Penning ionization cross-section in the reaction of BrCN with He*(2 3S)

NASA Astrophysics Data System (ADS)

Kanda, Kazuhiro; Yamakita, Yoshihiro; Ohno, Koichi

2001-12-01

The dissociative excitation of BrCN producing CN(B 2Σ +) fragment by the collision of He *(2 3S) was investigated by the collision energy-resolved electron and emission spectroscopy using time-of-flight method with a high-intensity He * beam. The Penning electrons ejected from BrCN and the subsequent CN ( B2Σ +- X2Σ +) emission were measured as a function of collision energy in the range of 90-180 meV. The formation of CN ( B2Σ +) is concluded to proceed dominantly via the promotion of an electron from Π-character orbital, by comparison between the collision energy dependence of the partial Penning ionization cross-sections and the CN ( B2Σ +- X2Σ +) emission cross-section.

Physical Controls on Delta Formation and Carbon Storage in Mountain Lakes

NASA Astrophysics Data System (ADS)

Scott, D.; Wohl, E.

2014-12-01

Carbon acts as a component in greenhouse gases that regulate global climate. It is imperative to understand the transport and storage of carbon in order to understand and manage climate change. We examine terrestrial carbon storage in mountain lake deltas as a way of furthering our understanding of the terrestrial carbon sink, which is a poorly understood but significant contributor to the global carbon cycle. We examined subalpine lake deltas in the Washington Cascade Range and Colorado Front Range to test the following hypotheses: 1) The size of the deltaic carbon sink is strongly correlated with incision at the outlet of the lake and the topography of the basin. 2) Areas of high exhumation rates will have smaller and fewer deltas because a high exhumation rate should lead to more confined basins and more colluvium available to dam lake outlets, preventing lake level drop and corresponding delta formation. 3) High-energy deltas will transport more carbon to lakes, avoiding the deltaic carbon sink. At 27 lakes, we surveyed mountain lake deltas and took sediment samples, surveyed lake outlets in the field, and measured lake valley confinement in GIS to test hypotheses 1 and 3. Across the Snoqualmie and Skykomish watersheds in the Washington Cascades and the Colorado Front Range, we took a census of the number of natural lakes and the proportion of those lakes with deltas to test hypothesis 2. Preliminary results indicate that the Washington Cascades (high exhumation rate) have a higher density of lakes, but fewer deltas, than the Colorado Front Range (low exhumation rate). We also suspect that deltas in the Washington Cascades will have a lower carbon content than the Colorado Front Range due to generally higher energy levels on deltas. Finally, we found a substantial difference in the geomorphology and sediment type between beaver-affected and non-beaver-affected lakes in the Colorado Front Range.

Dependence of Ion Transport on the Electronegativity of the Constituting Atoms in Ionic Crystals.

PubMed

Zhang, Qian; Kaghazchi, Payam

2017-04-19

Ion transport in electrode and electrolyte materials is a key process in Li-based batteries. In this work, we study the mechanism and activation energy of ion transport (Ea ) in rock-salt Li-based LiX (X=Cl, Br, and I) materials. It is found that Ea at low external voltages, where Li-X Schottky pairs are the most favorable defect types, is about 0.42 times the Gibbs energy of formation of LiX compound (ΔGf ). The value of 0.42 is the slope of the electronegativity of anions of binary Li-based materials as a function of ΔGf . At high voltages, where the Fermi level is located very close to the valence band maximum (VBM), electrons can be excited from the VB to Li vacancy-induced states close to the Fermi level. Under this condition, the formation of Li vacancies that are compensated by holes is energetically more favorable than that of Li-X Schottky pairs, and therefore, the activation energies are lower in the former case. The wide range of reported experimental values of activation energies lies between calculated values at low and high voltage regimes. This work motivates further studies on the relation between the activation energy for ionic conductivity in solid materials and the intrinsic ground-state properties of their free atoms. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

Bourham, Mohamed A.; Gilligan, John G.

Safety considerations in large future fusion reactors like ITER are important before licensing the reactor. Several scenarios are considered hazardous, which include safety of plasma-facing components during hard disruptions, high heat fluxes and thermal stresses during normal operation, accidental energy release, and aerosol formation and transport. Disruption events, in large tokamaks like ITER, are expected to produce local heat fluxes on plasma-facing components, which may exceed 100 GW/m{sup 2} over a period of about 0.1 ms. As a result, the surface temperature dramatically increases, which results in surface melting and vaporization, and produces thermal stresses and surface erosion. Plasma-facing componentsmore » safety issues extends to cover a wide range of possible scenarios, including disruption severity and the impact of plasma-facing components on disruption parameters, accidental energy release and short/long term LOCA's, and formation of airborne particles by convective current transport during a LOVA (water/air ingress disruption) accident scenario. Study, and evaluation of, disruption-induced aerosol generation and mobilization is essential to characterize database on particulate formation and distribution for large future fusion tokamak reactor like ITER. In order to provide database relevant to ITER, the SIRENS electrothermal plasma facility at NCSU has been modified to closely simulate heat fluxes expected in ITER.« less

Laser-induced periodic surface structures on titanium upon single- and two-color femtosecond double-pulse irradiation.

PubMed

Höhm, Sandra; Rosenfeld, Arkadi; Krüger, Jörg; Bonse, Jörn

2015-10-05

Single- and two-color double-fs-pulse experiments were performed on titanium to study the dynamics of the formation of laser-induced periodic surface structures (LIPSS). A Mach-Zehnder inter-ferometer generated polarization controlled (parallel or cross-polarized) double-pulse sequences in two configurations - either at 800 nm only, or at 400 and 800 nm wavelengths. The inter-pulse delays of the individual 50-fs pulses ranged up to some tens of picoseconds. Multiple of these single- or two-color double-fs-pulse sequences were collinearly focused by a spherical mirror to the sample surface. In both experimental configurations, the peak fluence of each individual pulse was kept below its respective ablation threshold and only the joint action of both pulses lead to the formation of LIPSS. Their resulting characteristics were analyzed by scanning electron microscopy and the periods were quantified by Fourier analyses. The LIPSS periods along with the orientation allow a clear identification of the pulse which dominates the energy coupling to the material. A plasmonic model successfully explains the delay-dependence of the LIPSS on titanium and confirms the importance of the ultrafast energy deposition stage for LIPSS formation.

Laser-induced periodic surface structures formation: investigation of the effect of nonlinear absorption of laser energy in different materials

NASA Astrophysics Data System (ADS)

Levy, Yoann; Bulgakova, Nadezhda M.; Mocek, Tomáš

2017-05-01

To get insight into laser-induced periodic surface structures (LIPSS) formation, the relaxation of a modulation in the temperature profile is investigated numerically on surfaces of two different kinds of materials (metals and dielectrics; gold and fused silica as examples) upon irradiation by ultrashort laser pulses. The temperature modulation is assumed to originate from the interference between the incoming laser pulse and the surface electromagnetic wave, which is considered as the main mechanism of LIPSS formation. For comparative studies of laser energy dissipation, a simplified 2D approach is used. It is based on the two-temperature model (TTM) and considers the mechanisms of nonlinear absorption of laser light (multiphoton ionization in fused silica; temperature-dependent thermophysical and optical properties in gold) and relaxation (electron trapping to excitonic states in fused silica). The TTM is coupled with the Drude model, considering the evolution of optical properties as a function of free-carrier density and/or temperature. The development and decay of the lattice temperature modulation, which can govern the LIPSS formation, is followed during electron-lattice thermalization time and beyond. It is shown that strong temperature gradients can form along the surfaces of both kinds of materials under study within the fluence range typical for LIPSS formation. Considerable changes in optical properties of these materials are found as a function of time, including metals, for which a constant reflectivity is usually assumed. Effects of nonlinear absorption on the surface temperature dynamics are reported.

Dietary cation-anion difference may explain why ammonium urate nephrolithiasis occurs more frequently in common bottlenose dolphins () under human care than in free-ranging common bottlenose dolphins.

PubMed

Ardente, A J; Wells, R S; Smith, C R; Walsh, M T; Jensen, E D; Schmitt, T L; Colee, J; Vagt, B J; Hill, R C

2017-03-01

Ammonium urate nephrolithiasis frequently develops in common bottlenose dolphins () managed under human care but is rare in free-ranging common bottlenose dolphins. In other species, the dietary cation-anion difference (DCAD) can affect ammonium urate urolith formation by increasing proton excretion as ammonium ions. Therefore, differences in diet between the 2 dolphin populations could affect urolith formation, but the DCAD of most species consumed by free-ranging and managed dolphins is unknown. To compare the nutrient composition of diets consumed by free-ranging and managed bottlenose dolphins, samples ( = 5) of the 8 species of fish commonly consumed by free-ranging bottlenose dolphins in Sarasota Bay, FL, and the 7 species of fish and squid commonly fed to managed bottlenose dolphins were analyzed for nutrient content. Metabolizable energy was calculated using Atwater factors; the DCAD was calculated using 4 equations commonly used in people and animals that use different absorption coefficients. The nutrient composition of individual species was used to predict the DCAD of 2 model diets typically fed to managed common bottlenose dolphins and a model diet typically consumed by common bottlenose dolphins in Sarasota Bay. To mimic differences in postmortem handling of fish for the 2 populations of bottlenose dolphins, "free-ranging" samples were immediately frozen at -80°C and minimally thawed before analysis, whereas "managed" samples were frozen for 6 to 9 mo at -18°C and completely thawed. "Free-ranging" species contained more Ca and P and less Na and Cl than "managed" fish and squid species. As a consequence, the DCAD of both model managed dolphin diets obtained using 3 of the 4 equations was much more negative than the DCAD of the model free-ranging bottlenose dolphin diet ( < 0.05). The results imply that managed bottlenose dolphins must excrete more protons in urine than free-ranging bottlenose dolphins, which will promote nephrolith formation. The nutrient composition of the free-ranging bottlenose dolphin diet, determined for the first time here, can be used as a guide for feeding managed bottlenose dolphins, but research in vivo is warranted to determine whether adding more cations to the diet will prevent urolith formation in managed dolphins.

Electronic characterization of defects in narrow gap semiconductors: Comparison of electronic energy levels and formation energies in mercury cadmium telluride, mercury zinc telluride, and mercury zinc selenide

NASA Technical Reports Server (NTRS)

Patterson, James D.; Li, Wei-Gang

1995-01-01

The project has evolved to that of using Green's functions to predict properties of deep defects in narrow gap materials. Deep defects are now defined as originating from short range potentials and are often located near the middle of the energy gap. They are important because they affect the lifetime of charge carriers and hence the switching time of transistors. We are now moving into the arena of predicting formation energies of deep defects. This will also allow us to make predictions about the relative concentrations of the defects that could be expected at a given temperature. The narrow gap materials mercury cadmium telluride (MCT), mercury zinc telluride (MZT), and mercury zinc selenide (MZS) are of interest to NASA because they have commercial value for infrared detecting materials, and because there is a good possibility that they can be grown better in a microgravity environment. The uniform growth of these crystals on earth is difficult because of convection (caused by solute depletion just ahead of the growing interface, and also due to thermal gradients). In general it is very difficult to grow crystals with both radial and axial homogeneity.

Cross sections of projectile-like fragments in the reaction {sup 19}F+{sup 66}Zn in the beam energy range of 3-6 MeV/nucleon

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

Tripathi, R.; Sudarshan, K.; Sodaye, S.

2009-06-15

Angular distributions of projectile-like fragments (PLFs) have been measured in the reaction {sup 19}F+{sup 66}Zn at E{sub lab}=61,82,92, and 109 MeV to understand their formation in the low energy domain (< or approx. 7 MeV nucleon). In this energy range, maximum angular momentum 'l{sub max}' in the reaction is lower than or close to the critical or limiting angular momentum for complete fusion 'l{sub lim}(CF).' The sum-rule model was modified to explain the cross sections of PLFs in the present study. For the first time, the modified sum-rule model, with a competition of incomplete fusion (ICF) reaction with complete fusionmore » below l{sub lim}(CF) reasonably reproduced the cross sections of PLFs in the beam energy range of the present study. It was observed that the cross sections of lighter PLFs fall more rapidly with decreasing beam energy compared to those of heavier PLFs, suggesting a change in the reaction mechanism from heavier to lighter PLFs. Transfer probabilities for peripheral collisions were calculated within the framework of a semiclassical formalism. The parameters of the nuclear potential required for the calculation of transfer probability were obtained by fitting the elastic scattering data measured in the present work. Calculated transfer probabilities were significantly lower compared to the corresponding experimental values, suggesting a significant overlap of the projectile and the target nuclei in incomplete fusion reactions. The present analysis showed that the overlap of the projectile and the target nuclei increases with increasing mass transfer at a given beam energy and for a given PLF, overlap increases with increasing beam energy.« less

Elucidating the real-time Ag nanoparticle growth on α-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights.

PubMed

Pereira, Wyllamanney da Silva; Andrés, Juan; Gracia, Lourdes; San-Miguel, Miguel A; da Silva, Edison Z; Longo, Elson; Longo, Valeria M

2015-02-21

Why and how Ag is formed when electron beam irradiation takes place on α-Ag2WO4 in a vacuum transmission electron microscopy chamber? To find an answer, the atomic-scale mechanisms underlying the formation and growth of Ag on α-Ag2WO4 have been investigated by detailed in situ transmission electron microscopy (TEM) and field emission scanning electron microscopy (FE-SEM) studies, density functional theory based calculations and ab initio molecular dynamics simulations. The growth process at different times, chemical composition, size distribution and element distribution were analyzed in depth at the nanoscale level using FE-SEM, operated at different voltages (5, 10, 15, and 20 kV), and TEM with energy dispersive spectroscopy (EDS) characterization. The size of Ag nanoparticles covers a wide range of values. Most of the Ag particles are in the 20-40 nm range. The nucleation and formation of Ag on α-Ag2WO4 is a result of structural and electronic changes in the AgOx (x = 2,4, 6, and 7) clusters used as constituent building blocks of this material, consistent with metallic Ag formation. First principle calculations point out that Ag-3 and Ag-4-fold coordinated centers, located in the sub-surface of the (100) surface, are the most energetically favorable to undergo the diffusion process to form metallic Ag. Ab initio molecular dynamics simulations and the nudged elastic band (NEB) method were used to investigate the minimum energy pathways of these Ag atoms from positions in the first slab layer to outward sites on the (100) surface of α-Ag2WO4. The results point out that the injection of electrons decreases the activation barrier for this diffusion step and this unusual behavior results from the presence of a lower energy barrier process.

Optical properties of boron-group (V) hexagonal nanowires: DFT investigation

NASA Astrophysics Data System (ADS)

Santhibhushan, B.; Soni, Mahesh; Srivastava, Anurag

2017-07-01

The paper presents structural, electronic and optical properties of boron-group V hexagonal nanowires (h-NW) within the framework of density functional theory. The h-NW of boron-group V compounds with an analogous diameter of 12 Å have been designed in (1 1 1) plane. Stability analysis performed through formation energies reveal that, the stability of these structures decreases with increasing atomic number of the group V element. The band nature predicts that these nanowires are good electrical conductors. Optical behaviour of the nanowires has been analysed through absorption coefficient, reflectivity, refractive index, optical conductivity and electron energy loss spectrum (EELS), that are computed from the frequency-dependent complex dielectric function. The analysis reveals high reactivity of BP and BAs h-NWs to the incident light especially in the IR and visible ranges, and the optical transparency of BN h-NW in the visible and UV ranges.

Hydrovolcanism

NASA Technical Reports Server (NTRS)

Sheridan, M. F.; Wohletz, K. H.

1985-01-01

Hydrovolcanism is a common phenomena produced by the interaction of magma or magmatic heat with an external source of water, such as a surface body, an aquifer, or a glacier. The effects include hydrofracture of existing rock units in the subsurface and the formation of hyaloclastites in a subaqueous environment. Hydroexplosions originate within a few kilometers of the surface. They may be relatively small, phreatic events or devastating complex blasts. Large-scale experiments determined that the optimal mixing ratio of water to basaltic melt (thermite plus silicates) for efficient conversion of thermal energy into mechanical energy is in the range of 0.1 to 0.3. Based on experimental results, eruptions can be classified as dominantly magmatic if the ratio of external water to magma is less than 0.2. Eruptions with water/melt ratios in the range of 0.2 to 1.0 are highly explosive and carry tephra in a hot vapor that contains dominantly superheated (dry) steam.

Extension of the energy range of the experimental activation cross-sections data of longer-lived products of proton induced nuclear reactions on dysprosium up to 65MeV.

PubMed

Tárkányi, F; Ditrói, F; Takács, S; Hermanne, A; Ignatyuk, A V

2015-04-01

Activation cross-sections data of longer-lived products of proton induced nuclear reactions on dysprosium were extended up to 65MeV by using stacked foil irradiation and gamma spectrometry experimental methods. Experimental cross-sections data for the formation of the radionuclides (159)Dy, (157)Dy, (155)Dy, (161)Tb, (160)Tb, (156)Tb, (155)Tb, (154m2)Tb, (154m1)Tb, (154g)Tb, (153)Tb, (152)Tb and (151)Tb are reported in the 36-65MeV energy range, and compared with an old dataset from 1964. The experimental data were also compared with the results of cross section calculations of the ALICE and EMPIRE nuclear model codes and of the TALYS nuclear reaction model code as listed in the latest on-line libraries TENDL 2013. Copyright © 2015. Published by Elsevier Ltd.

Arrhenius activation energy of damage to catalase during spray-drying.

PubMed

Schaefer, Joachim; Lee, Geoffrey

2015-07-15

The inactivation of catalase during spray-drying over a range of outlet gas temperatures could be closely represented by the Arrhenius equation. From this an activation energy for damage to the catalase could be calculated. The close fit to Arrhenius suggests that the thermally-induced part of inactivation of the catalase during the complex drying and particle-formation processes takes place at constant temperature. These processes are rapid compared with the residence time of the powder in the collecting vessel of the cyclone where dried catalase is exposed to a constant temperature equal to approximately the drying gas outlet temperature. A lower activation energy after spray drying with the ultrasonic nozzle was found than with the 2-fluid nozzle under otherwise identical spray drying conditions. It is feasible that the ultrasonic nozzle when mounted in the lid of the spray dryer heats up toward the drying gas inlet temperature much more that the air-cooled 2-fluid nozzle. Calculation of the Arrhenius activation energy also showed how the stabilizing efficacy of trehalose and mannitol on the catalase varies in strength across the range of drying gas inlet and outlet temperatures examined. Copyright © 2015 Elsevier B.V. All rights reserved.

Measurements of the differential cross sections for recoil tritons in 4He- 3T scattering at energies between 0.5 and 2.5 MeV

NASA Astrophysics Data System (ADS)

Sawicki, J. A.

1988-03-01

Differential cross-sections for recoil detection of tritons from elastic scattering of α-particles on tritium were measured at forward recoil angles from 10° and 40° and over incident 4He energies ranging from 0.5 to 2.5 MeV. Thin solid state targets consisted of about 10 16T {at.}/{cm 2} either absorbed in a thin film of titanium or implanted at low energy in the matrix of amorphous silicon. The recoil yields were normalized against the yields of the T(d, α)n reaction measured on the same targets. It is found that the cross sections obtained are considerably enhanced as compared to the Rutherford recoil cross section, what can be attributed to the combined effect of Coulomb and nuclear potentials and formation of compound 7Li nuclei. The applications of the elastic recoil detection as a means for depth profiling of tritium in materials are briefly considered. The measured dependence of the triton recoil cross section on the incident energy of 4He + ions allows profiling the concentration of tritium across a range ˜ l μm below the surface of solids.

Updated RICE Bounds on Ultrahigh Energy Neutrino fluxes and interactions

NASA Astrophysics Data System (ADS)

Hussain, Shahid; McKay, Douglas

2006-04-01

We explore limits on low scale gravity models set by results from the Radio Ice Cherenkov Experiment's (RICE) ongoing search for cosmic ray neutrinos in the cosmogenic, or GZK, energy range. The bound on, MD, the fundamental scale of gravity, depends upon cosmogenic flux model, black hole formation and decay treatments, inclusion of graviton mediated elastic neutrino processes, and the number of large extra dimensions, d. We find bounds in the interval 0.9 TeV < MD < 10 TeV. Values d = 5, 6 and 7, for which laboratory and astrophysical bounds on LSG models are less restrictive, lead to essentially the same limits on MD.

Low energy excitations and Drude-Smith carrier dynamics in Sm0.5Sr0.5MnO3

NASA Astrophysics Data System (ADS)

Kumar, K. Santhosh; Das, Sarmistha; Prajapati, G. L.; Philip, Sharon S.; Rana, D. S.

2017-05-01

We have performed terahertz time-domain spectroscopic measurements on half-doped charge-ordered manganite Sm0.5Sr0.5MnO3 in the temperature range of 5-300 K to explore the possibilities of the charge density wave (CDW) ground state and understand the low energy charge carrier dynamics. While a resonance absorption peak at 0.275 meV suggests formation of a CDW condensate, the increase in background conductivity due to uncondensed carriers obey the Drude-Smith model of carrier dynamics. This study confirms that CDW is a generic feature of charge-ordered manganites.

Chemistry in interstellar space. [environment characteristics influencing reaction dynamics

NASA Technical Reports Server (NTRS)

Donn, B.

1973-01-01

The particular characteristics of chemistry in interstellar space are determined by the unique environmental conditions involved. Interstellar matter is present at extremely low densities. Large deviations from thermodynamic equilibrium are, therefore, to be expected. A relatively intense ultraviolet radiation is present in many regions. The temperatures are in the range from 5 to 200 K. Data concerning the inhibiting effect of small activation energies in interstellar clouds are presented in a table. A summary of measured activation energies or barrier heights for exothermic exchange reactions is also provided. Problems of molecule formation are discussed, taking into account gas phase reactions and surface catalyzed processes.

An Exponential Luminous Efficiency Model for Hypervelocity Impact into Regolith

NASA Technical Reports Server (NTRS)

Swift, Wesley R.; Moser, D.E.; Suggs, Robb M.; Cooke, W.J.

2010-01-01

The flash of thermal radiation produced as part of the impact-crater forming process can be used to determine the energy of the impact if the luminous efficiency is known. From this energy the mass and, ultimately, the mass flux of similar impactors can be deduced. The luminous efficiency, Eta is a unique function of velocity with an extremely large variation in the laboratory range of under 8 km/s but a necessarily small variation with velocity in the meteoric range of 20 to 70 km/s. Impacts into granular or powdery regolith, such as that on the moon, differ from impacts into solid materials in that the energy is deposited via a serial impact process which affects the rate of deposition of internal (thermal) energy. An exponential model of the process is developed which differs from the usual polynomial models of crater formation. The model is valid for the early time portion of the process and focuses on the deposition of internal energy into the regolith. The model is successfully compared with experimental luminous efficiency data from laboratory impacts and from astronomical determinations and scaling factors are estimated. Further work is proposed to clarify the effects of mass and density upon the luminous efficiency scaling factors

An Exponential Luminous Efficiency Model for Hypervelocity Impact into Regolith

NASA Technical Reports Server (NTRS)

Swift, W. R.; Moser, D. E.; Suggs, R. M.; Cooke, W. J.

2011-01-01

The flash of thermal radiation produced as part of the impact-crater forming process can be used to determine the energy of the impact if the luminous efficiency is known. From this energy the mass and, ultimately, the mass flux of similar impactors can be deduced. The luminous efficiency, eta, is a unique function of velocity with an extremely large variation in the laboratory range of under 6 km/s but a necessarily small variation with velocity in the meteoric range of 20 to 70 km/s. Impacts into granular or powdery regolith, such as that on the moon, differ from impacts into solid materials in that the energy is deposited via a serial impact process which affects the rate of deposition of internal (thermal) energy. An exponential model of the process is developed which differs from the usual polynomial models of crater formation. The model is valid for the early time portion of the process and focuses on the deposition of internal energy into the regolith. The model is successfully compared with experimental luminous efficiency data from both laboratory impacts and from lunar impact observations. Further work is proposed to clarify the effects of mass and density upon the luminous efficiency scaling factors. Keywords hypervelocity impact impact flash luminous efficiency lunar impact meteoroid 1

A Combined Model of Charging of the Surface and Bulk of a Dielectric Target by Electrons with the Energies 10-30 keV

NASA Astrophysics Data System (ADS)

Zykov, V. M.; Neiman, D. A.

2018-04-01

A physico-mathematical model of the processes of radiation-induced charging of dielectric materials with open surfaces, irradiated with monoenergetic electrons in the energy range 10-30 keV, is described. The model takes into account the relationship between the processes of surface and bulk charging for the given conditions of the experimental design, which accounts for the effect of anomalously long charging of dielectrics after the incident energy of primary electrons during charging is reduced to below the second critical energy for the secondary electronic emission coefficient. The initial fast phase of charging a high-resistivity dielectric material (Al2O3) is investigated. It is shown that as the incident electron energy is approaching the second critical energy during charging, the secondary electronic emission is partially suppressed due to negative charging of the open surface of the dielectric and formation of a near-surface inversion electrical field retarding the electronic emission yield.

Periodic structures on germanium induced by high repetition rate femtosecond laser

NASA Astrophysics Data System (ADS)

Lin, Xiaoming; Li, Xiaohong; Zhang, Yanbin; Xie, Changxin; Liu, Kaijun; Zhou, Qiang

2018-05-01

Laser-induced periodic surface structures (LIPSS) are studied on germanium surface in air by the femtosecond pulsed laser with repetition frequency of 76 MHz and wavelength λ of 800 nm. Three types of LIPSS were found and they are low-spatial-frequency LIPSS (LSFL), high-spatial-frequency LIPSS (HSFL), and LSFL superimposed with HSFL. The period ΛLSFL of LSFL shrinks quickly from approximately 650 nm to 400 nm (∼λ/2) when lowering the scanning speed. Comparatively, the period ΛHSFL of HSFL keeps almost constant between 90 and 100 nm (∼λ/8) when the scanning speed and the laser pulse energy vary. LSFL and HSFL coexist when the laser pulse energy is around 3.3 nJ/pulse and the scanning speed ranges between 3 and 8 mm/s. The surface plasmon polariton waves make a contribution to the formation of LIPSS and the fourth harmonic generation (FHG) might be involved in the formation of HSFL.

Templating effect of the substrate on the structure of Cu-phthalocyanine thin film

NASA Astrophysics Data System (ADS)

Pierantozzi, Gian Marco; Sbroscia, Marco; Ruocco, Alessandro

2018-03-01

An experimental study of electronic properties, structure and morphology of Copper-phthalocyanine films deposited onto Al(100) and Au(110), as a function of thickness up to tens of nanometers, is presented. The monolayers grown on these two model substrates are already known to exhibit very different behavior for what concerns both the degree of interaction with the substrate and the formation of long range order; in this experiment, by means of low energy electron scattering and Electron Energy Loss Spectroscopy (EELS), remarkable differences are revealed also in the successive growth. Exploiting the link between the crystal structure and the lineshape of HOMO-LUMO transition in EELS spectrum, two different structural phases are identified, compatible with α and β phases, respectively in the case of the film grown on aluminum and on gold. Besides, the evolution of the specular reflection elastic peak indicates the formation of islands on the gold substrate and a more homogeneous growth on the aluminum one.

The growth of filaments by the condensation of coronal arches

NASA Technical Reports Server (NTRS)

Davis, J. M.; Krieger, A. S.

1982-01-01

A model of filament formation based on the condensation of coronal arches is described. The condensation results from initiating the radiative instability within an arch by superimposing a transient energy supply upon the steady state heating mechanism. The transient energy supply increases the density within the arch so that when it is removed the radiative losses are sufficient to lead to cooling below the minimum in the power loss curve. Times from the initial formation of the condensation to its temperature stabilization as a cool filament have been calculated for various initial conditions. They lie in the range 10,000-100,000 s with the majority of the time spent above a temperature of 1 x 10 to the 6th K. Under the assumption that the condensation of a single arch forms an element of the filament, a complete filament requires the condensation of an arcade of loops. Using experimentally derived parameters, filament densities of 10 to the 11th to 10 to the 12th per cu cm can be obtained.

Studies on the phase diagram of Pb-Fe-O system and standard molar Gibbs energy of formation of 'PbFe5O8.5' and Pb2Fe2O5

NASA Astrophysics Data System (ADS)

Sahu, Sulata Kumari; Ganesan, Rajesh; Gnanasekaran, T.

2012-07-01

Partial phase diagram of Pb-Fe-O system has been established by phase equilibration studies over a wide temperature range coupled with high temperature solid electrolyte based emf cells. Ternary oxides are found to coexist with liquid lead only at temperatures above 900 K. At temperatures below 900 K, iron oxides coexist with liquid lead. Standard molar Gibbs energy of formation of ternary oxides 'PbFe5O8.5' and Pb2Fe2O5 were determined by measuring equilibrium oxygen partial pressures over relevant phase fields using emf cells and are given by the following expressions: ΔfGmo 'PbFeO'±1.0(kJ mol)=-2208.1+0.6677(T/K) (917⩽T/K⩽1117) ΔfGmo PbFeO±0.8(kJ mol)=-1178.4+0.3724(T/K) (1050⩽T/K⩽1131) .

Thermodynamics of a third-generation poly(phenylene-pyridyl) dendron decorated with dodecyl groups in the range of T → 0 to 480 K

NASA Astrophysics Data System (ADS)

Smirnova, N. N.; Markin, A. V.; Tsvetkova, L. Ya.; Kuchkina, N. V.; Yuzik-Klimova, E. Yu.; Shifrina, Z. B.

2016-05-01

The heat capacity of a glassy third-generation poly(phenylene-pyridyl) dendron decorated with dodecyl groups is studied for the first time via high-precision adiabatic vacuum and differential scanning calorimetry in the temperature range of 6 to 520 K. The standard thermodynamic functions (molar heat capacity C p ° , enthalpy H°( T), entropy S°( T), and Gibbs energy G°( T)- H°(0)) in the range of T → 0 to 480 K, and the entropy of formation at 298.15 K, are calculated on the basis of the obtained data. The thermodynamic properties of the dendron and the corresponding third-generation poly(phenylene-pyridyl) dendrimer studied earlier are compared.

Coarse-grained model for colloidal protein interactions, B(22), and protein cluster formation.

PubMed

Blanco, Marco A; Sahin, Erinc; Robinson, Anne S; Roberts, Christopher J

2013-12-19

Reversible protein cluster formation is an important initial step in the processes of native and non-native protein aggregation, but involves relatively long time and length scales for detailed atomistic simulations and extensive mapping of free energy landscapes. A coarse-grained (CG) model is presented to semiquantitatively characterize the thermodynamics and key configurations involved in the landscape for protein oligomerization, as well as experimental measures of interactions such as the osmotic second virial coefficient (B22). Based on earlier work (Grüenberger et al., J. Phys. Chem. B 2013, 117, 763), this CG model treats proteins as rigid bodies composed of one bead per amino acid, with each amino acid having specific parameters for its size, hydrophobicity, and charge. The net interactions are a combination of steric repulsions, short-range attractions, and screened long-range charge-charge interactions. Model parametrization was done by fitting simulation results against experimental value of B22 as a function of solution ionic strength for α-chymotrypsinogen A and γD-Crystallin (gD-Crys). The CG model is applied to characterize the pairwise interactions and dimerization of gD-Crys and the dependence on temperature, protein concentration, and ionic strength. The results illustrate that at experimentally relevant conditions where stable dimers do not form, the entropic contributions are predominant in the free-energy of protein cluster formation and colloidal protein interactions, arguing against interpretations that treat B22 primarily from energetic considerations alone. Additionally, the results suggest that electrostatic interactions help to modulate the population of the different stable configurations for protein nearest-neighbor pairs, while short-range attractions determine the relative orientations of proteins within these configurations. Finally, simulation results are combined with Principal Component Analysis to identify those amino-acids/surface patches that form interprotein contacts at conditions that favor dimerization of gD-Crys. The resulting regions agree with previously found aggregation-prone sites, as well as suggesting new ones that may be important.

Coarse-Grained Model for Colloidal Protein Interactions, B22, and Protein Cluster Formation

PubMed Central

Blanco, Marco A.; Sahin, Eric; Robinson, Anne S.; Roberts, Christopher J.

2014-01-01

Reversible protein cluster formation is an important initial step in the processes of native and non-native protein aggregation, but involves relatively long time and length scales for detailed atomistic simulations and extensive mapping of free energy landscapes. A coarse-grained (CG) model is presented to semi-quantitatively characterize the thermodynamics and key configurations involved in the landscape for protein oligomerization, as well as experimental measures of interactions such as the osmotic second virial coefficient (B22). Based on earlier work, this CG model treats proteins as rigid bodies composed of one bead per amino acid, with each amino acid having specific parameters for its size, hydrophobicity, and charge. The net interactions are a combination of steric repulsions, short-range attractions, and screened long-range charge-charge interactions. Model parametrization was done by fitting simulation results against experimental values of the B22 as a function of solution ionic strength for α-chymotrypsinogen A and γD-crystallin (gD-Crys). The CG model is applied to characterize the pairwise interactions and dimerization of gD-Crys and the dependance on temperature, protein concentration, and ionic strength. The results illustrate that at experimentally relevant conditions where stable dimers do not form, the entropic contributions are predominant in the free-energy of protein cluster formation and colloidal protein interactions, arguing against interpretations that treat B22 primarily from energetic considerations alone. Additionally, the results suggest that electrostatic interactions help to modulate the population of the different stable configurations for protein nearest-neighbor pairs, while short-range attractions determine the relative orientations of proteins within these configurations. Finally, simulation results are combined with Principal Component Analysis to identify those amino-acids / surface patches that form inter-protein contacts at conditions that favor dimerization of gD-Crys. The resulting regions agree with previously found aggregation-prone sites, as well as suggesting new ones that may be important. PMID:24289039

Thermochemistry of Hydroxyl and Hydroperoxide Substituted Furan, Methylfuran, and Methoxyfuran.

PubMed

Hudzik, Jason M; Bozzelli, Joseph W

2017-06-15

Reaction pathways are influenced by thermochemical properties, species stability, and chemical kinetics. Understanding these factors allows for an understanding of the reaction paths and formation of intermediate species. Enthalpies of formation (ΔH f,298 ° ), entropies (S 298 ° ), heat capacities (C p (T)), oxygen-hydrogen (O-H), oxygen-oxygen (O-O), and (R-O) bond dissociation energies (BDEs) are reported for hydroxyl and hydroperoxide substituted furan, methylfuran, and methoxyfuran species. Standard enthalpies of formation for parent and radical species have been determined using density functional theory B3LYP/6-31G(d,p), B3LYP/6-311G(2d,2p), and M06-2X/6-31G(d,p) along with higher-level CBS-QB3 and CBS-APNO composite methods. Isodesmic work reactions were employed to improve accuracy by canceling error and show consistency between the levels of theory. Corresponding O-H and O-O BDEs are determined and compared to other similar structures. The stability of the furan moiety coupled with the double-bond-forming capability of the oxygen moiety results in a number of bond energies significantly lower than one might have expected. Substituted hydroperoxides are calculated to have ROO-H BDEs between 86.9 and 94.2 kcal mol -1 , and their RO-OH BDEs show a large 49 kcal mol -1 range of -2.3-46.8 kcal mol -1 . Substituted alcohols also show a wide 48 kcal mol -1 range with RO-H BDEs, ranging from 59.3 to 106.9 kcal mol -1 . Bond lengths of parent and radical species are presented to highlight potential bonds of interest leading to furan ring opening. Group additivity is discussed, and groups for substituted furan, methylfuran, and methoxyfuran species are derived. Structures, moments of inertia, vibrational frequencies, and internal rotor potentials are calculated at the B3LYP/6-31G(d,p) density functional level and are used to determine the S 298 ° and C p (T) values.

A minimalist feedback-regulated model for galaxy formation during the epoch of reionization

NASA Astrophysics Data System (ADS)

Furlanetto, Steven R.; Mirocha, Jordan; Mebane, Richard H.; Sun, Guochao

2017-12-01

Near-infrared surveys have now determined the luminosity functions of galaxies at 6 ≲ z ≲ 8 to impressive precision and identified a number of candidates at even earlier times. Here, we develop a simple analytic model to describe these populations that allows physically motivated extrapolation to earlier times and fainter luminosities. We assume that galaxies grow through accretion on to dark matter haloes, which we model by matching haloes at fixed number density across redshift, and that stellar feedback limits the star formation rate. We allow for a variety of feedback mechanisms, including regulation through supernova energy and momentum from radiation pressure. We show that reasonable choices for the feedback parameters can fit the available galaxy data, which in turn substantially limits the range of plausible extrapolations of the luminosity function to earlier times and fainter luminosities: for example, the global star formation rate declines rapidly (by a factor of ∼20 from z = 6 to 15 in our fiducial model), but the bright galaxies accessible to observations decline even faster (by a factor ≳ 400 over the same range). Our framework helps us develop intuition for the range of expectations permitted by simple models of high-z galaxies that build on our understanding of 'normal' galaxy evolution. We also provide predictions for galaxy measurements by future facilities, including James Webb Space Telescope and Wide-Field Infrared Survey Telescope.

Interstellar gamma-ray emission from cosmic rays in star-forming galaxies

NASA Astrophysics Data System (ADS)

Martin, P.

2014-04-01

Context. Fermi/LAT observations of star-forming galaxies in the ~0.1-100 GeV range have made possible a first population study. Evidence was found for a correlation between γ-ray luminosity and tracers of the star formation activity. Studying galactic cosmic rays (CRs) in various global conditions can yield information about their origin and transport in the interstellar medium (ISM). Aims: This work addresses the question of the scaling laws that can be expected for the interstellar γ-ray emission as a function of global galactic properties, with the goal of establishing whether the current experimental data in the GeV range can be constraining. Methods: I developed a 2D model for the non-thermal emissions from steady-state CR populations interacting with the ISM in star-forming galaxies. Most CR-related parameters were taken from Milky Way studies, and a large number of galaxies were then simulated with sizes from 4 to 40 kpc, several gas distributions, and star formation rates (SFRs) covering six orders of magnitude. Results: The evolution of the γ-ray luminosity over the 100 keV-100 TeV range is presented, with emphasis on the contribution of the different emission processes and particle populations, and on the transition between transport regimes. The model can reproduce the normalisation and trend inferred from the Fermi/LAT population study over most of the SFR range. This is obtained with a plain diffusion scheme, a single diffusion coefficient, and the assumption that CRs experience large-scale volume-averaged interstellar conditions. There is, however, no universal relation between high-energy γ-ray luminosity and star formation activity, as illustrated by the scatter introduced by different galactic global properties and the downturn in γ-ray emission at the low end. Conclusions: The current Fermi/LAT population study does not call for major modifications of the transport scheme for CRs in the Milky Way when extrapolated to other systems, probably because the uncertainties are still too large. Additional constraints may be expected from doubling the Fermi/LAT exposure time and later from observing at TeV energies with the Cherenkov Telescope Array.

Solar thermal electricity generation

NASA Astrophysics Data System (ADS)

Gasemagha, Khairy Ramadan

1993-01-01

This report presents the results of modeling the thermal performance and economic feasibility of large (utility scale) and small solar thermal power plants for electricity generation. A number of solar concepts for power systems applications have been investigated. Each concept has been analyzed over a range of plant power ratings from 1 MW(sub e) to 300 MW(sub e) and over a range of capacity factors from a no-storage case (capacity factor of about 0.25 to 0.30) up to intermediate load capacity factors in the range of 0.46 to 0.60. The solar plant's economic viability is investigated by examining the effect of various parameters on the plant costs (both capital and O & M) and the levelized energy costs (LEC). The cost components are reported in six categories: collectors, energy transport, energy storage, energy conversion, balance of plant, and indirect/contingency costs. Concentrator and receiver costs are included in the collector category. Thermal and electric energy transport costs are included in the energy transport category. Costs for the thermal or electric storage are included in the energy storage category; energy conversion costs are included in the energy conversion category. The balance of plant cost category comprises the structures, land, service facilities, power conditioning, instrumentation and controls, and spare part costs. The indirect/contingency category consists of the indirect construction and the contingency costs. The concepts included in the study are (1) molten salt cavity central receiver with salt storage (PFCR/R-C-Salt); (2) molten salt external central receiver with salt storage (PFCR/R-E-Salt); (3) sodium external central receiver with sodium storage (PFCR/RE-Na); (4) sodium external central receiver with salt storage (PFCR/R-E-Na/Salt); (5) water/steam external central receiver with oil/rock storage (PFCR/R-E-W/S); (6) parabolic dish with stirling engine conversion and lead acid battery storage (PFDR/SLAB); (7) parabolic dish with stirling engine conversion and redox advanced battery storage (PFDR/S-RAB); and (8) parabolic trough with oil/rock storage (LFDR/R-HT-45). Key annual efficiency and economic results of the study are highlighted in tabular format for plant sizes and capacity factor that resulted in the lowest LEC over the analysis range.

Standard free energy of formation of iron iodide

NASA Technical Reports Server (NTRS)

Khandkar, A.; Tare, V. B.; Wagner, J. B., Jr.

1983-01-01

An experiment is reported where silver iodide is used to determine the standard free energy of formation of iron iodide. By using silver iodide as a solid electrolyte, a galvanic cell, Ag/AgI/Fe-FeI2, is formulated. The standard free energy of formation of AgI is known, and hence it is possible to estimate the standard free energy of formation of FeI2 by measuring the open-circuit emf of the above cell as a function of temperature. The free standard energy of formation of FeI2 determined by this method is -38784 + 24.165T cal/mol. It is estimated that the maximum error associated with this method is plus or minus 2500 cal/mol.

Determination of graphene's edge energy using hexagonal graphene quantum dots and PM7 method.

PubMed

Vorontsov, Alexander V; Tretyakov, Evgeny V

2018-05-18

Graphene quantum dots (GQDs) are important for a variety of applications and designs, and the shapes of GQDs rely on the energy of their boundaries. Presently, many methods have been developed for the preparation of GQDs with the required boundaries, shapes and edge terminations. However, research on the properties of GQDs and their applications is limited due to the unavailability of these compounds in pure form. In the present computational study, the standard enthalpy of formation, the standard enthalpy of formation of edges and the standard enthalpy of hydrogenation are studied for hexagonal GQDs with purely zigzag and armchair edges in non-passivated and H-passivated forms using the semiempirical quantum chemistry method pm7. The standard enthalpy of formation of the edge is found to remain constant for GQDs studied in the range of 1 to 6 nm, and the enthalpies of edge C atoms are 32.4 and 35.5 kcal mol-1 for armchair and zigzag edges, respectively. In contrast to some literature data, the standard enthalpy of formation of hydrogenated edges is far from zero, and the values are 7.3 and 8.0 kcal mol-1 C for armchair and zigzag edges, respectively. The standard enthalpy of hydrogenation is found to be -10.2 and -9.72 eV nm-1 for the armchair and zigzag edges, respectively.

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

Stoller, Roger E; Nordlund, Kai; Melerba, L

The processes that give rise to changes in the microstructure and the physical and mechanical properties of materials exposed to energetic particles are initiated by essentially elastic collisions between atoms in what has been called an atomic displacement cascade. The formation and evolution of this primary radiation damage mechanism are described to provide an overview of how stable defects are formed by displacement cascades, as well as the nature and morphology of the defects themselves. The impact of the primary variables cascade energy and irradiation temperature are discussed, along with a range of secondary factors that can influence damage formation.Radiation-inducedmore » changes in microstructure and mechanical properties in structural materials are the result of a complex set of physical processes initiated by the collision between an energetic particle (neutron or ion) and an atom in the lattice. This primary damage event is called an atomic displacement cascade. The simplest description of a displacement cascade is to view it as a series of many billiard-ball-like elastic collisions among the atoms in the material. This chapter describes the formation and evolution of this primary radiation damage mechanism to provide an overview of how stable defects are formed by displacement cascades, as well as the nature and morphology of the defects themselves. The impact of the relevant variables such as cascade energy and irradiation temperature is discussed, and defect formation in different materials is compared.« less

Design and Characterization of a Three-Dimensional Positron Annihilation Spectroscopy System Using a Low-Energy Positron Beam

DTIC Science & Technology

2012-03-22

66 Appendix A. PHDs Imager Software Data Format Comparison...57 4. Imager Raw Energy Event Data Format . . . . . . . . . . . . . . . . . . . . . . . . . . . 69 5. Imager...Energy Filtered Event Data Format . . . . . . . . . . . . . . . . . . . . . . . . 70 6. Water Cooling Estimates Assuming 22◦C Water

Future Automotive Systems Technology Simulator (FASTSim)

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

An advanced vehicle powertrain systems analysis tool, the Future Automotive Systems Technology Simulator (FASTSim) provides a simple way to compare powertrains and estimate the impact of technology improvements on light-, medium- and heavy-duty vehicle efficiency, performance, cost, and battery life. Created by the National Renewable Energy Laboratory, FASTSim accommodates a range of vehicle types - including conventional vehicles, electric-drive vehicles, and fuel cell vehicles - and is available for free download in Microsoft Excel and Python formats.

Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration.

PubMed

Soniat, Marielle; Rogers, David M; Rempe, Susan B

2015-07-14

A challenge in density functional theory is developing functionals that simultaneously describe intermolecular electron correlation and electron delocalization. Recent exchange-correlation functionals address those two issues by adding corrections important at long ranges: an atom-centered pairwise dispersion term to account for correlation and a modified long-range component of the electron exchange term to correct for delocalization. Here we investigate how those corrections influence the accuracy of binding free energy predictions for sodium-water clusters. We find that the dual-corrected ωB97X-D functional gives cluster binding energies closest to high-level ab initio methods (CCSD(T)). Binding energy decomposition shows that the ωB97X-D functional predicts the smallest ion-water (pairwise) interaction energy and larger multibody contributions for a four-water cluster than most other functionals - a trend consistent with CCSD(T) results. Also, ωB97X-D produces the smallest amounts of charge transfer and the least polarizable waters of the density functionals studied, which mimics the lower polarizability of CCSD. When compared with experimental binding free energies, however, the exchange-corrected CAM-B3LYP functional performs best (error <1 kcal/mol), possibly because of its parametrization to experimental formation enthalpies. For clusters containing more than four waters, "split-shell" coordination must be considered to obtain accurate free energies in comparison with experiment.

Thermodynamic and Kinetic Requirements in Anaerobic Methane Oxidizing Consortia Exclude Hydrogen, Acetate, and Methanol as Possible Electron Shuttles.

PubMed

Sørensen, K.B.; Finster, K.; Ramsing, N.B.

2001-07-01

Anaerobic methane oxidation (AMO) has long remained an enigma in microbial ecology. In the process the net reaction appears to be an oxidation of methane with sulfate as electron acceptor. In order to explain experimental data such as effects of inhibitors and isotopic signals in biomarkers it has been suggested that the process is carried out by a consortium of bacteria using an unknown compound to shuttle electrons between the participants. The overall change in free energy during AMO with sulfate is very small (?22 kJ mol-1) at in situ concentrations of methane and sulfate. In order to share the available free energy between the members of the consortium, the concentration of the intermediate electron shuttle compound becomes crucial. Diffusive flux of a substrate (i.e, the electron shuttle) between bacteria requires a stable concentration gradient where the concentration is higher in the producing organism than in the consuming organism. Since changes in concentrations cause changes in reaction free energies, the diffusive flux of a catabolic product/substrate between bacteria is associated with a net loss of available energy. This restricts maximal inter-bacterial distances in consortia composed of stationary bacteria. A simple theoretical model was used to describe the relationship between inter-bacterial distances and the energy lost due to concentration differences in consortia. Key parameters turned out to be the permissible concentration range of the electron shuttle in the consortium (i.e., the concentration range that allows both participants to gain sufficient energy) and the stoichiometry of the partial reactions. The model was applied to two known consortia degrading ethanol and butyrate and to four hypothetical methane-oxidizing consortia (MOC) based on interspecies transfer of hydrogen, methanol, acetate, or formate, respectively. In the first three MOCs the permissible distances between producers and consumers of the transferred compounds were less than two times prokaryotic cell wall diameters. Consequently, it is not possible that a MOC can be based on inter-species transfer of hydrogen, methanol, or acetate. Formate, on the other hand, is a possible shuttle candidate provided the bacteria are attached to one another. In general the model predicts that members of consortia thriving on low energy such as the MOC must adhere to each other and utilize a compound for the exchange of electrons that has a high permissible concentration range and a high diffusion coefficient and transfers as many electrons as possible per molecule.

A study of H and D doped ZnO epitaxial films grown by pulsed laser deposition

NASA Astrophysics Data System (ADS)

Li, Y. J.; Kaspar, T. C.; Droubay, T. C.; Joly, A. G.; Nachimuthu, P.; Zhu, Z.; Shutthanandan, V.; Chambers, S. A.

2008-09-01

We examine the crystal structure and electrical and optical properties of ZnO epitaxial films grown by pulsed laser deposition in a H2 or D2 ambient. n-type electrical conductivity is enhanced by three orders of magnitude as a result of growing in H2 (D2) compared to ZnO films grown in O2. Hall effect measurements reveal very small carrier activation energies and carrier concentrations in the mid-1018 cm-3 range. Optical absorption measurements show that the enhanced conductivity is not a result of ZnO reduction and interstitial Zn formation. Photoluminescence spectra suggest excitonic emission associated with exciton-hydrogen donor complex formation and show no evidence for midgap emission resulting from defects. We have modeled the transport properties of H (D) doped ZnO films using variable range hopping and surface layer conductivity models, but our data do not fit well with these models. Rather, it appears that growth in H2 (D2) promotes the formation of an exceedingly shallow donor state not seen in ZnO crystals annealed in H2 after growth. This new state may be associated with H (D) substitution at O sites in the lattice.

Formation and Reconnection of Three-dimensional Current Sheets with a Guide Field in the Solar Corona

NASA Astrophysics Data System (ADS)

Edmondson, J. K.; Lynch, B. J.

2017-11-01

We analyze a series of three-dimensional magnetohydrodynamic numerical simulations of magnetic reconnection in a model solar corona to study the effect of the guide-field component on quasi-steady-state interchange reconnection in a pseudostreamer arcade configuration. This work extends the analysis of Edmondson et al. by quantifying the mass density enhancement coherency scale in the current sheet associated with magnetic island formation during the nonlinear phase of plasmoid-unstable reconnection. We compare the results of four simulations of a zero, weak, moderate, and a strong guide field, {B}{GF}/{B}0=\\{0.0,0.1,0.5,1.0\\}, to quantify the plasmoid density enhancement’s longitudinal and transverse coherency scales as a function of the guide-field strength. We derive these coherency scales from autocorrelation and wavelet analyses, and demonstrate how these scales may be used to interpret the density enhancement fluctuation’s Fourier power spectra in terms of a structure formation range, an energy continuation range, and an inertial range—each population with a distinct spectral slope. We discuss the simulation results in the context of solar and heliospheric observations of pseudostreamer solar wind outflow and possible signatures of reconnection-generated structure.

Formation and behavior of counter-rotating vortex rings

NASA Astrophysics Data System (ADS)

Sadri, V.; Krueger, P. S.

2017-08-01

Concentric, counter-rotating vortex ring formation by transient jet ejection between concentric cylinders was studied numerically to determine the effects of cylinder gap ratio, Δ R/R, and jet stroke length-to-gap ratio, L/Δ R, on the evolution of the vorticity and the trajectories of the resulting axisymmetric vortex pair. The flow was simulated at a jet Reynolds number of 1000 (based on Δ R and the jet velocity), L/Δ R in the range 1-20, and Δ R/R in the range 0.05-0.25. Five characteristic flow evolution patterns were observed and classified based on L/Δ R and Δ R/R. The results showed that the relative position, relative strength, and radii of the vortex rings during and soon after formation played a prominent role in the evolution of the trajectories of their vorticity centroids at the later time. The conditions on relative strength of the vortices necessary for them to travel together as a pair following formation were studied, and factors affecting differences in vortex circulation following formation were investigated. In addition to the characteristics of the primary vortices, the stopping vortices had a strong influence on the initial vortex configuration and effected the long-time flow evolution at low L/Δ R and small Δ R/R. For long L/Δ R and small Δ R/R, shedding of vorticity was sometimes observed and this shedding was related to the Kelvin-Benjamin variational principle of maximal energy for steadily translating vortex rings.

Strain-induced structure transformations on Si(111) and Ge(111) surfaces: a combined density-functional and scanning tunneling microscopy study.

PubMed

Zhachuk, R; Teys, S; Coutinho, J

2013-06-14

Si(111) and Ge(111) surface formation energies were calculated using density functional theory for various biaxial strain states ranging from -0.04 to 0.04, and for a wide set of experimentally observed surface reconstructions: 3 × 3, 5 × 5, 7 × 7 dimer-adatom-stacking fault reconstructions and c(2 × 8), 2 × 2, and √3×√3 adatoms based surfaces. The calculations are compared with scanning tunneling microscopy data obtained on stepped Si(111) surfaces and on Ge islands grown on a Si(111) substrate. It is shown that the surface structure transformations observed in these strained systems are accounted for by a phase diagram that relates the equilibrium surface structure to the applied strain. The calculated formation energy of the unstrained Si(111)-9 × 9 dimer-adatom-stacking fault surface is reported for the first time and it is higher than corresponding energies of Si(111)-5 × 5 and Si(111)-7 × 7 dimer-adatom-stacking fault surfaces as expected. We predict that the Si(111) surface should adopt a c(2 × 8) reconstruction when tensile strain is above 0.03.

Microwave Spectroscopic Study of the Atmospheric Oxidation Product m-TOLUIC Acid and its Monohydrate

NASA Astrophysics Data System (ADS)

Al-Jabiri, Mohamad; Schnitzler, Elijah G.; Seifert, Nathan A.; Jäger, Wolfgang

2017-06-01

m-Toluic acid is a photo-oxidation product of m-xylene, a chemical byproduct of the oil and gas industry, and is a common component of secondary atmospheric aerosol. Organic acids, such as m-toluic acid, are also thought to play an important role in the initial steps of aerosol formation, which involves formation of hydrogen bonded clusters with molecular species, such as water, ammonia, and sulfuric acid. Somewhat surprisingly, the rotational spectrum of the m-toluic acid monomer has not been studied before. We have identified four stable conformers using ab initio calculations at the MP2/6-311++G(2df,2pd) level of theory. The two lowest energy conformers are rather close in energy and their rotational spectra were measured using a Balle-Flygare type microwave spectrometer. The structures and barriers to methyl internal rotation were determined. We have identified four isomers of the monohydrate of m-toluic acid using ab initio calculations. Measurements of the microwave spectra of the two lowest energy isomers are underway with a newly constructed chirped pulse microwave Fourier transform spectrometer in the frequency range from 2 to 6 GHz. The spectra and analyses will be presented.

Effective scheme to determine accurate defect formation energies and charge transition levels of point defects in semiconductors

NASA Astrophysics Data System (ADS)

Yao, Cang Lang; Li, Jian Chen; Gao, Wang; Tkatchenko, Alexandre; Jiang, Qing

2017-12-01

We propose an effective method to accurately determine the defect formation energy Ef and charge transition level ɛ of the point defects using exclusively cohesive energy Ecoh and the fundamental band gap Eg of pristine host materials. We find that Ef of the point defects can be effectively separated into geometric and electronic contributions with a functional form: Ef=χ Ecoh+λ Eg , where χ and λ are dictated by the geometric and electronic factors of the point defects (χ and λ are defect dependent). Such a linear combination of Ecoh and Eg reproduces Ef with an accuracy better than 5% for electronic structure methods ranging from hybrid density-functional theory (DFT) to many-body random-phase approximation (RPA) and experiments. Accordingly, ɛ is also determined by Ecoh/Eg and the defect geometric/electronic factors. The identified correlation is rather general for monovacancies and interstitials, which holds in a wide variety of semiconductors covering Si, Ge, phosphorenes, ZnO, GaAs, and InP, and enables one to obtain reliable values of Ef and ɛ of the point defects for RPA and experiments based on semilocal DFT calculations.

Thermodynamics of Micelle Formation and Membrane Fusion Modulate Antimicrobial Lipopeptide Activity

PubMed Central

Lin, Dejun; Grossfield, Alan

2015-01-01

Antimicrobial lipopeptides (AMLPs) are antimicrobial drug candidates that preferentially target microbial membranes. One class of AMLPs, composed of cationic tetrapeptides attached to an acyl chain, have minimal inhibitory concentrations in the micromolar range against a range of bacteria and fungi. Previously, we used coarse-grained molecular dynamics simulations and free energy methods to study the thermodynamics of their interaction with membranes in their monomeric state. Here, we extended the study to the biologically relevant micellar state, using, to our knowledge, a novel reaction coordinate based on hydrophobic contacts. Using umbrella sampling along this reaction coordinate, we identified the critical transition states when micelles insert into membranes. The results indicate that the binding of these AMLP micelles to membranes is thermodynamically favorable, but in contrast to the monomeric case, there are significant free energy barriers. The height of these free energy barriers depends on the membrane composition, suggesting that the AMLPs’ ability to selectively target bacterial membranes may be as much kinetic as thermodynamic. This mechanism highlights the importance of considering oligomeric state in solution as criterion when optimizing peptides or lipopeptides as antibiotic leads. PMID:26287627

Radiation effects in cubic zirconia: A model system for ceramic oxides

NASA Astrophysics Data System (ADS)

Thomé, L.; Moll, S.; Sattonnay, G.; Vincent, L.; Garrido, F.; Jagielski, J.

2009-06-01

Ceramics are key engineering materials for electronic, space and nuclear industry. Some of them are promising matrices for the immobilization and/or transmutation of radioactive waste. Cubic zirconia is a model system for the study of radiation effects in ceramic oxides. Ion beams are very efficient tools for the simulation of the radiations produced in nuclear reactors or in storage form. In this article, we summarize the work made by combining advanced techniques (RBS/C, XRD, TEM, AFM) to study the structural modifications produced in ion-irradiated cubic zirconia single crystals. Ions with energies in the MeV-GeV range allow exploring the nuclear collision and electronic excitation regimes. At low energy, where ballistic effects dominate, the damage exhibits a peak around the ion projected range; it accumulates with a double-step process by the formation of a dislocation network. At high energy, where electronic excitations are favored, the damage profiles are rather flat up to several micrometers; the damage accumulation is monotonous (one step) and occurs through the creation and overlap of ion tracks. These results may be generalized to many nuclear ceramics.

General Observation of Photocatalytic Oxygen Reduction to Hydrogen Peroxide by Organic Semiconductor Thin Films and Colloidal Crystals.

PubMed

Gryszel, Maciej; Sytnyk, Mykhailo; Jakešová, Marie; Romanazzi, Giuseppe; Gabrielsson, Roger; Heiss, Wolfgang; Głowacki, Eric Daniel

2018-04-25

Low-cost semiconductor photocatalysts offer unique possibilities for industrial chemical transformations and energy conversion applications. We report that a range of organic semiconductors are capable of efficient photocatalytic oxygen reduction to H 2 O 2 in aqueous conditions. These semiconductors, in the form of thin films, support a 2-electron/2-proton redox cycle involving photoreduction of dissolved O 2 to H 2 O 2 , with the concurrent photooxidation of organic substrates: formate, oxalate, and phenol. Photochemical oxygen reduction is observed in a pH range from 2 to 12. In cases where valence band energy of the semiconductor is energetically high, autoxidation competes with oxidation of the donors, and thus turnover numbers are low. Materials with deeper valence band energies afford higher stability and also oxidation of H 2 O to O 2 . We found increased H 2 O 2 evolution rate for surfactant-stabilized nanoparticles versus planar thin films. These results evidence that photochemical O 2 reduction may be a widespread feature of organic semiconductors, and open potential avenues for organic semiconductors for catalytic applications.

Fundamental role of arsenic flux in nanohole formation by Ga droplet etching on GaAs(001)

PubMed Central

2014-01-01

Nanoholes with a depth in the range of tens of nanometers can be formed on GaAs(001) surfaces at a temperature of 500°C by local etching after Ga droplet formation. In this work, we demonstrate that the local etching or nanodrilling process starts when the Ga droplets are exposed to arsenic. The essential role of arsenic in nanohole formation is demonstrated sequentially, from the initial Ga droplets to the final stage consisting of nanoholes surrounded by ringlike structures at the surface and Ga droplets consumed. The kinetics of local etching depends on the arsenic flux intensity, while the ringlike structures are basically the same as those formed underneath the droplets in the absence of arsenic. These structures show motifs with well-defined crystalline facets that correspond to those expected from surface energy minimization. These experimental results are qualitatively analyzed for a better understanding of the nanohole formation underlying processes. PMID:24994962

Mechanism of IAPP amyloid fibril formation involves an intermediate with a transient β-sheet

PubMed Central

Buchanan, Lauren E.; Dunkelberger, Emily B.; Tran, Huong Q.; Cheng, Pin-Nan; Chiu, Chi-Cheng; Cao, Ping; Raleigh, Daniel P.; de Pablo, Juan J.; Nowick, James S.; Zanni, Martin T.

2013-01-01

Amyloid formation is implicated in more than 20 human diseases, yet the mechanism by which fibrils form is not well understood. We use 2D infrared spectroscopy and isotope labeling to monitor the kinetics of fibril formation by human islet amyloid polypeptide (hIAPP or amylin) that is associated with type 2 diabetes. We find that an oligomeric intermediate forms during the lag phase with parallel β-sheet structure in a region that is ultimately a partially disordered loop in the fibril. We confirm the presence of this intermediate, using a set of homologous macrocyclic peptides designed to recognize β-sheets. Mutations and molecular dynamics simulations indicate that the intermediate is on pathway. Disrupting the oligomeric β-sheet to form the partially disordered loop of the fibrils creates a free energy barrier that is the origin of the lag phase during aggregation. These results help rationalize a wide range of previous fragment and mutation studies including mutations in other species that prevent the formation of amyloid plaques. PMID:24218609

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

Kamireddy, Srinivas Reddy; Kozliak, Evguenii I.; Tucker, Melvin

A kinetic study of acid pretreatment was conducted for sorghum non-brown mid rib (SNBMR) ( Sorghum bicolor L Moench), sorghum-brown mid rib (SBMR), sunn hemp ( Crotalaria juncea L) and kenaf ( Gossypiumhirsutum L), focusing on rates of xylose monomer and furfural formation. The kinetics was investigated using two independent variables, reaction temperature (150 and 160°C) and acid concentration (1 and 2 wt%), with a constant dry biomass loading of 10 wt% and a treatment time up to 20 min while sampling the mixture every 2 min. The experimental data were fitted using a two-step kinetic model based on irreversiblemore » pseudo first order kinetics at each step. Varied kinetic orders on the acid concentration, ranging from 0.2 to >3, were observed for both xylose and furfural formation, the values depending on the feedstock. The crystallinity index of raw biomass was shown to be a major factor influencing the rate of both xylose and furfural formation. As a result, a positive correlation was observed between the activation energy and biomass crystallinity index for xylose formation.« less

Mineral resources of the Raymond Mountain Wilderness Study Area, Lincoln county, Wyoming

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

Lund, K.; Evans, J.P.; Hill, R.H.

1990-01-01

The paper reports on the Raymond Mountain Wilderness Study Area which encompasses most of the Sublette Range of western Lincoln County, Wyo. The study area consists of upper Paleozoic and Mesozoic sedimentary rocks that form part of the Idaho-Wyoming-Utah overthrust belt. There are no identified mineral or energy resources in the wilderness study area. The study area has moderate energy resource potential for oil and gas. Mineral resource potential for vanadium and phosphate is low because the Phosphoria Formation is deeply buried beneath the wilderness study area and contains unweathered units having low P{sub 2}O{sub 5} values. The mineral resourcemore » potential for coal, other metals, including uranium, high-purity limestone or dolostone, and geothermal energy is low.« less

Physics perspectives of heavy-ion collisions at very high energy

DOE PAGES

Chang, Ning-bo; Cao, ShanShan; Chen, Bao-yi; ...

2016-01-15

We expect heavy-ion collisions at very high colliding energies to produce a quark-gluon plasma (QGP) at the highest temperature obtainable in a laboratory setting. Experimental studies of these reactions can provide an unprecedented range of information on properties of the QGP at high temperatures. We also report theoretical investigations of the physics perspectives of heavy-ion collisions at a future high-energy collider. These include initial parton production, collective expansion of the dense medium, jet quenching, heavy-quark transport, dissociation and regeneration of quarkonia, photon and dilepton production. Here, we illustrate the potential of future experimental studies of the initial particle production andmore » formation of QGP at the highest temperature to provide constraints on properties of strongly interaction matter.« less

Fast diffusion of native defects and impurities in perovskite solar cell material CH 3NH 3PbI 3

DOE PAGES

Yang, Dongwen; Ming, Wenmei; Shi, Hongliang; ...

2016-06-01

CH 3NH 3PbI 3-based solar cells have shown remarkable progress in recent years but have also suffered from structural, electrical, and chemical instabilities related to the soft lattices and the chemistry of these halides. One of the instabilities is ion migration, which may cause current–voltage hysteresis in CH 3NH 3PbI 3 solar cells. Significant ion diffusion and ionic conductivity in CH 3NH 3PbI 3 have been reported; their nature, however, remain controversial. In the literature, the use of different experimental techniques leads to the observation of different diffusing ions (either iodine or CH 3NH 3 ion); the calculated diffusion barriersmore » for native defects scatter in a wide range; the calculated defect formation energies also differ qualitatively. These controversies hinder the understanding and the control of the ion migration in CH 3NH 3PbI 3. In this paper, we show density functional theory calculations of both the diffusion barriers and the formation energies for native defects (V I +, MA i +, V MA –, and I i –) and the Au impurity in CH 3NH 3PbI 3. V I + is found to be the dominant diffusing defect due to its low formation energy and the low diffusion barrier. I i – and MA i + also have low diffusion barriers but their formation energies are relatively high. The hopping rate of V I + is further calculated taking into account the contribution of the vibrational entropy, confirming V I + as a fast diffuser. We discuss approaches for managing defect population and migration and suggest that chemically modifying surfaces, interfaces, and grain boundaries may be effective in controlling the population of the iodine vacancy and the device polarization. We further show that the formation energy and the diffusion barrier of Au interstitial in CH 3NH 3PbI 3 are both low. As a result, it is thus possible that Au can diffuse into CH3NH3PbI3 under bias in devices (e.g., solar cell, photodetector) with Au/CH 3NH 3PbI 3 interfaces and modify the electronic properties of CH 3NH 3PbI 3.« less

Fast diffusion of native defects and impurities in perovskite solar cell material CH 3NH 3PbI 3

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

Yang, Dongwen; Ming, Wenmei; Shi, Hongliang

CH 3NH 3PbI 3-based solar cells have shown remarkable progress in recent years but have also suffered from structural, electrical, and chemical instabilities related to the soft lattices and the chemistry of these halides. One of the instabilities is ion migration, which may cause current–voltage hysteresis in CH 3NH 3PbI 3 solar cells. Significant ion diffusion and ionic conductivity in CH 3NH 3PbI 3 have been reported; their nature, however, remain controversial. In the literature, the use of different experimental techniques leads to the observation of different diffusing ions (either iodine or CH 3NH 3 ion); the calculated diffusion barriersmore » for native defects scatter in a wide range; the calculated defect formation energies also differ qualitatively. These controversies hinder the understanding and the control of the ion migration in CH 3NH 3PbI 3. In this paper, we show density functional theory calculations of both the diffusion barriers and the formation energies for native defects (V I +, MA i +, V MA –, and I i –) and the Au impurity in CH 3NH 3PbI 3. V I + is found to be the dominant diffusing defect due to its low formation energy and the low diffusion barrier. I i – and MA i + also have low diffusion barriers but their formation energies are relatively high. The hopping rate of V I + is further calculated taking into account the contribution of the vibrational entropy, confirming V I + as a fast diffuser. We discuss approaches for managing defect population and migration and suggest that chemically modifying surfaces, interfaces, and grain boundaries may be effective in controlling the population of the iodine vacancy and the device polarization. We further show that the formation energy and the diffusion barrier of Au interstitial in CH 3NH 3PbI 3 are both low. As a result, it is thus possible that Au can diffuse into CH3NH3PbI3 under bias in devices (e.g., solar cell, photodetector) with Au/CH 3NH 3PbI 3 interfaces and modify the electronic properties of CH 3NH 3PbI 3.« less

High-level QM/MM calculations support the concerted mechanism for Michael addition and covalent complex formation in thymidylate synthase.

PubMed

Kaiyawet, Nopporn; Lonsdale, Richard; Rungrotmongkol, Thanyada; Mulholland, Adrian J; Hannongbua, Supot

2015-02-10

Thymidylate synthase (TS) is a promising cancer target, due to its crucial function in thymine synthesis. It performs the reductive methylation of 2'-deoxyuridine-5'-phosphate (dUMP) to thymidine-5'-phosphate (dTMP), using N-5,10-methylene-5,6,7,8-tetrahydrofolate (mTHF) as a cofactor. After the formation of the dUMP/mTHF/TS noncovalent complex, and subsequent conformational activation, this complex has been proposed to react via nucleophilic attack (Michael addition) by Cys146, followed by methylene-bridge formation to generate the ternary covalent intermediate. Herein, QM/MM (B3LYP-D/6-31+G(d)-CHARMM27) methods are used to model the formation of the ternary covalent intermediate. A two-dimensional potential energy surface reveals that the methylene-bridged intermediate is formed via a concerted mechanism, as indicated by a single transition state on the minimum energy pathway and the absence of a stable enolate intermediate. A range of different QM methods (B3LYP, MP2 and SCS-MP2, and different basis sets) are tested for the calculation of the activation energy barrier for the formation of the methylene-bridged intermediate. We test convergence of the QM/MM results with respect to size of the QM region. Inclusion of Arg166, which interacts with the nucleophilic thiolate, in the QM region is important for reliable results; the MM model apparently does not reproduce energies for distortion of the guanidinium side chain correctly. The spin component scaled-Møller-Plessett perturbation theory (SCS-MP2) approach was shown to be in best agreement (within 1.1 kcal/mol) while the results obtained with MP2 and B3LYP also yielded acceptable values (deviating by less than 3 kcal/mol) compared with the barrier derived from experiment. Our results indicate that using a dispersion-corrected DFT method, or a QM method with an accurate treatment of electron correlation, increases the agreement between the calculated and experimental activation energy barriers, compared with the semiempirical AM1 method. These calculations provide important insight into the reaction mechanism of TS and may be useful in the design of new TS inhibitors.

Galaxy formation in an intergalactic medium dominated by explosions

NASA Technical Reports Server (NTRS)

Ostriker, J. P.; Cowie, L. L.

1981-01-01

The evolution of galaxies in an intergalactic medium dominated by explosions of star systems is considered analogously to star formation by nonlinearly interacting processes in the interstellar medium. Conditions for the existence of a hydrodynamic instability by which galaxy formation leads to more galaxy formation due to the propagation of the energy released at the death of massive stars are examined, and it is shown that such an explosive amplification is possible at redshifts less than about 5 and stellar system masses between 10 to the 8th and 10 to the 12th solar masses. Explosions before a redshift of about 5 are found to lead primarily to the formation of massive stars rather than galaxies, while those at a redshift close to 5 will result in objects of normal galactic scale. The model also predicts a dusty interstellar medium preventing the detection of objects of redshift greater than 3, numbers and luminosities of protogalaxies comparable to present observations, unvirialized groups of galaxies lying on two-dimensional surfaces, and a significant number of black holes in the mass range 1000-10,000 solar masses.

Quality and age of shallow groundwater in the Bakken Formation production area, Williston Basin, Montana and North Dakota.

PubMed

McMahon, P B; Caldwell, R R; Galloway, J M; Valder, J F; Hunt, A G

2015-04-01

The quality and age of shallow groundwater in the Bakken Formation production area were characterized using data from 30 randomly distributed domestic wells screened in the upper Fort Union Formation. Comparison of inorganic and organic chemical concentrations to health based drinking-water standards, correlation analysis of concentrations with oil and gas well locations, and isotopic data give no indication that energy-development activities affected groundwater quality. It is important, however, to consider these results in the context of groundwater age. Most samples were recharged before the early 1950s and had 14C ages ranging from <1000 to >30,000 years. Thus, domestic wells may not be as well suited for detecting contamination associated with recent surface spills as shallower wells screened near the water table. Old groundwater could be contaminated directly by recent subsurface leaks from imperfectly cemented oil and gas wells, but horizontal groundwater velocities calculated from 14C ages imply that the contaminants would still be less than 0.5 km from their source. For the wells sampled in this study, the median distance to the nearest oil and gas well was 4.6 km. Because of the slow velocities, a long-term commitment to groundwater monitoring in the upper Fort Union Formation is needed to assess the effects of energy development on groundwater quality. In conjunction with that effort, monitoring could be done closer to energy-development activities to increase the likelihood of early detection of groundwater contamination if it did occur. Published 2014. This article is a U.S. Government work and is in the public domain in the USA.

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

Fang, Zongtang; Both, Johan; Li, Shenggang

The heats of formation and the normalized clustering energies (NCEs) for the group 4 and group 6 transition metal oxide (TMO) trimers and tetramers have been calculated by the Feller-Peterson-Dixon (FPD) method. The heats of formation predicted by the FPD method do not differ much from those previously derived from the NCEs at the CCSD(T)/aT level except for the CrO3 nanoclusters. New and improved heats of formation for Cr3O9 and Cr4O12 were obtained using PW91 orbitals instead of Hartree-Fock (HF) orbitals. Diffuse functions are necessary to predict accurate heats of formation. The fluoride affinities (FAs) are calculated with the CCSD(T)more » method. The relative energies (REs) of different isomers, NCEs, electron affinities (EAs), and FAs of (MO2)n ( M = Ti, Zr, Hf, n = 1 – 4 ) and (MO3)n ( M = Cr, Mo, W, n = 1 – 3) clusters have been benchmarked with 55 exchange-correlation DFT functionals including both pure and hybrid types. The absolute errors of the DFT results are mostly less than ±10 kcal/mol for the NCEs and the EAs, and less than ±15 kcal/mol for the FAs. Hybrid functionals usually perform better than the pure functionals for the REs and NCEs. The performance of the two types of functionals in predicting EAs and FAs is comparable. The B1B95 and PBE1PBE functionals provide reliable energetic properties for most isomers. Long range corrected pure functionals usually give poor FAs. The standard deviation of the absolute error is always close to the mean errors and the probability distributions of the DFT errors are often not Gaussian (normal). The breadth of the distribution of errors and the maximum probability are dependent on the energy property and the isomer.« less

Energy transfer and motion synchronization between mechanical oscillators through microhydrodynamic coupling

NASA Astrophysics Data System (ADS)

Wan, Yu; Jin, Kai; Ahmad, Talha J.; Black, Michael J.; Xu, Zhiping

2017-03-01

Fluidic environment is encountered for mechanical components in many circumstances, which not only damps the oscillation but also modulates their dynamical behaviors through hydrodynamic interactions. In this study, we examine energy transfer and motion synchronization between two mechanical micro-oscillators by performing thermal lattice-Boltzmann simulations. The coefficient of inter-oscillator energy transfer is measured to quantify the strength of microhydrodynamic coupling, which depends on their distance and fluid properties such as density and viscosity. Synchronized motion of the oscillators is observed in the simulations for typical parameter sets in relevant applications, with the formation and loss of stable anti-phase synchronization controlled by the oscillating frequency, amplitude, and hydrodynamic coupling strength. The critical ranges of key parameters to assure efficient energy transfer or highly synchronized motion are predicted. These findings could be used to advise mechanical design of passive and active devices that operate in fluid.

Creation of the reduced-density region by a pulsing optical discharge in the supersonic air flow

NASA Astrophysics Data System (ADS)

Kiseleva, T. A.; Orishich, A. M.; Chirkashenko, V. F.; Yakovlev, V. I.

2016-10-01

As a result of optical and pneumometric measurements is defined the flow shock wave structure that is formed by the optical breakdown, due to focused repetitively pulsed CO2 laser radiation when entering perpendicular to a supersonic (M = 1.36, 1.9) air flow direction. The dynamics of the bow shock formation in front of the energy input area is shown, depending on the frequency of energy impulse sequence. A flow structure is defined in the thermal wake behind pulsing laser plasma as well as wake's length with low thermal heterogeneity. A three-dimensional configuration of the energy area is defined in accordance with pneumometric and optical measuring results. It is shown that Pitot pressure decreases in thermal wake at a substantially constant static pressure, averaged flow parameters weakly depend on the energy impulse's frequency in range of 45-150 kHz.

Does the ANSI Z80.3 nonprescription sunglass and fashion eyewear standard go far enough?

PubMed

Barker, F M

1990-06-01

The recent public concern regarding sunglass protection from UV energy has sparked a significant debate among those in the research community and industry. This debate grows out of concern for the known effects of UV energy in producing or contributing to eye effects such as keratitis, cataract formation, and retinal damage. The ANSI Z80.3 Standard addresses itself to this issue by setting levels of UV energy that are permitted to be transmitted in various labeling categories for over-the-counter sunlenses. One important issue is that the ANSI Standard does not provide for an absolute block of UV energy in any category of these lenses. Because the technology to provide this sort of total UV block is currently available, it is argued that there should be at least one category of lens that is fully protective in the UV range.

Advanced energy-resolving imaging detectors for applications at pulsed neutron sources

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

Feller, Bruce; White, Brian

NOVA Scientific herein reports results from the DOE SBIR Phase IIB project. We continue to move forward to enhance the effectiveness of very high spatial and timing resolution MCP position-sensitive detectors into the epithermal or “above-thermal” neutron energy range – where NOVA’s neutron-sensitive NeuViewTM MCPs are already widely acknowledged as highly effective for cold and thermal neutron energies. As a result of these developments, these increasingly accepted neutron detection devices will be better able to perform energy-resolved neutron detection and imaging at the growing number of highly advanced pulsed neutron sources internationally, detecting individual neutrons with a spatial resolution ofmore » down to ~25 µm, and able to uniquely provide simultaneous ultrafast timing resolution of ~100 ns, for cold, thermal, and now into the epithermal range. The pulsed structure of the new and more powerful neutron beams, enables measurement of neutron energies through the time-of-flight (TOF) method. Moreover, these recent new pulsed sources have increasingly made available intense fluxes of epithermal neutrons - something previously unavailable with reactor-based neutron sources. The unique capability of MCP detectors to measure the energy of each detected neutron provides a capability to conduct experiments across a very broad neutron energy range simultaneously – encompassing cold up into the epithermal range of energies. Simultaneous detection of multiple Bragg edges, for example, can enable highly useful measurements in crystallographic structure, strain, phase, texture, and compositional distribution. Enhancement of the MCP epithermal neutron response resulting from this program, combined with an earlier and separate DOE-funded SBIR/STTR program to commercialize larger area (>100 cm 2) format cold and thermal neutron-sensitive MCP imaging detectors, has potential utility in being employed as large array detectors, replacing what is currently used in large neutron scattering facilities. Moreover, a current Phase II STTR (with Oak Ridge Lab) to substantially improve gamma ray discrimination in MCP neutron detectors, will provide further synergies as well. Work at DOE’s Argonne National Laboratory and its Atomic Layer Deposition (ALD) group, guided by NOVA in a ‘Work-For-Others’ arrangement, has continued to aid progress in this Phase IIB SBIR program – helping enhance the sensitivity of NOVA’s MCP cold and thermal neutron detectors deeper into the epithermal neutron energy range. Using atomic layer deposition (ALD), we have continued to refine the application of submicron oxide films of neutron absorbing elements along the inner microchannel walls of the detector. Also in Phase IIB, we continued an ongoing scientific collaboration in neutron testing and full characterization of ongoing improvements to the MCP detectors, working with the neutron facilities (SNS/HFIR) and staff of the Detector Group at Oak Ridge National Laboratory. Moreover, our recent marketing studies suggest that successful commercialization of neutron-sensitive MCP detectors, will require that we provide a ‘user-friendly, turnkey’ detector system. Major progress has been made in our commercial offering of the MCP neutron detector approach, both in ‘demountable’ UHV flange-based as well as in vacuum-sealed or hermetically encapsulated devices. Both of these formats offer as a readout method, a proximity mounted delay line anode (DLA) readout capable of ultrafast event time-tagging.« less

Reentrant Metal-Insulator Transitions in Silicon -

NASA Astrophysics Data System (ADS)

Campbell, John William M.

This thesis describes a study of reentrant metal -insulator transitions observed in the inversion layer of extremely high mobility Si-MOSFETs. Magneto-transport measurements were carried out in the temperature range 20mK-4.2 K in a ^3He/^4 He dilution refrigerator which was surrounded by a 15 Tesla superconducting magnet. Below a melting temperature (T_{M}~500 mK) and a critical electron density (n_{s }~9times10^{10} cm^{-2}), the Shubnikov -de Haas oscillations in the diagonal resistivity enormous maximum values at the half filled Landau levels while maintaining deep minima corresponding to the quantum Hall effect at filled Landau levels. At even lower electron densities the insulating regions began to spread and eventually a metal-insulator transition could be induced at zero magnetic field. The measurement of extremely large resistances in the milliKelvin temperature range required the use of very low currents (typically in the 10^ {-12} A range) and in certain measurements minimizing the noise was also a consideration. The improvements achieved in these areas through the use of shielding, optical decouplers and battery operated instruments are described. The transport signatures of the insulating state are considered in terms of two basic mechanisms: single particle localization with transport by variable range hopping and the formation of a collective state such as a pinned Wigner crystal or electron solid with transport through the motion of bound dislocation pairs. The experimental data is best described by the latter model. Thus the two dimensional electron system in these high mobility Si-MOSFETs provides the first and only experimental demonstration to date of the formation of an electron solid at zero and low magnetic fields in the quantum limit where the Coulomb interaction energy dominates over the zero point oscillation energy. The role of disorder in favouring either single particle localization or the formation of a Wigner crystal is explored by considering a variety of samples with a wide range of mobilities and by varying the ratio of the carrier density (controlled by the applied gate voltage) to the impurity density (fixed during sample growth). A phase diagram showing the boundaries between the two dimensional electron gas, the Wigner solid, and the single particle localization induced insulator is established in terms of carrier density and sample mobility.

Displacement cascades and defects annealing in tungsten, Part I: Defect database from molecular dynamics simulations

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

Setyawan, Wahyu; Nandipati, Giridhar; Roche, Kenneth J.

Molecular dynamics simulations have been used to generate a comprehensive database of surviving defects due to displacement cascades in bulk tungsten. Twenty-one data points of primary knock-on atom (PKA) energies ranging from 100 eV (sub-threshold energy) to 100 keV (~780 × Ed, where Ed = 128 eV is the average displacement threshold energy) have been completed at 300 K, 1025 K and 2050 K. Within this range of PKA energies, two regimes of power-law energy-dependence of the defect production are observed. A distinct power-law exponent characterizes the number of Frenkel pairs produced within each regime. The two regimes intersect atmore » a transition energy which occurs at approximately 250 × Ed. The transition energy also marks the onset of the formation of large self-interstitial atom (SIA) clusters (size 14 or more). The observed defect clustering behavior is asymmetric, with SIA clustering increasing with temperature, while the vacancy clustering decreases. This asymmetry increases with temperature such that at 2050 K (~0.5 Tm) practically no large vacancy clusters are formed, meanwhile large SIA clusters appear in all simulations. The implication of such asymmetry on the long-term defect survival and damage accumulation is discussed. In addition, <100> {110} SIA loops are observed to form directly in the highest energy cascades, while vacancy <100> loops are observed to form at the lowest temperature and highest PKA energies, although the appearance of both the vacancy and SIA loops with Burgers vector of <100> type is relatively rare.« less

A quasichemical approach for protein-cluster free energies in dilute solution

NASA Astrophysics Data System (ADS)

Young, Teresa M.; Roberts, Christopher J.

2007-10-01

Reversible formation of protein oligomers or small clusters is a key step in processes such as protein polymerization, fibril formation, and protein phase separation from dilute solution. A straightforward, statistical mechanical approach to accurately calculate cluster free energies in solution is presented using a cell-based, quasichemical (QC) approximation for the partition function of proteins in an implicit solvent. The inputs to the model are the protein potential of mean force (PMF) and the corresponding subcell degeneracies up to relatively low particle densities. The approach is tested using simple two and three dimensional lattice models in which proteins interact with either isotropic or anisotropic nearest-neighbor attractions. Comparison with direct Monte Carlo simulation shows that cluster probabilities and free energies of oligomer formation (ΔGi0) are quantitatively predicted by the QC approach for protein volume fractions ˜10-2 (weight/volume concentration ˜10gl-1) and below. For small clusters, ΔGi0 depends weakly on the strength of short-ranged attractive interactions for most experimentally relevant values of the normalized osmotic second virial coefficient (b2*). For larger clusters (i ≫2), there is a small but non-negligible b2* dependence. The results suggest that nonspecific, hydrophobic attractions may not significantly stabilize prenuclei in processes such as non-native aggregation. Biased Monte Carlo methods are shown to accurately provide subcell degeneracies that are intractable to obtain analytically or by direct enumeration, and so offer a means to generalize the approach to mixtures and proteins with more complex PMFs.

Prediction of Protein-Protein Interaction Sites Using Electrostatic Desolvation Profiles

PubMed Central

Fiorucci, Sébastien; Zacharias, Martin

2010-01-01

Abstract Protein-protein complex formation involves removal of water from the interface region. Surface regions with a small free energy penalty for water removal or desolvation may correspond to preferred interaction sites. A method to calculate the electrostatic free energy of placing a neutral low-dielectric probe at various protein surface positions has been designed and applied to characterize putative interaction sites. Based on solutions of the finite-difference Poisson equation, this method also includes long-range electrostatic contributions and the protein solvent boundary shape in contrast to accessible-surface-area-based solvation energies. Calculations on a large set of proteins indicate that in many cases (>90%), the known binding site overlaps with one of the six regions of lowest electrostatic desolvation penalty (overlap with the lowest desolvation region for 48% of proteins). Since the onset of electrostatic desolvation occurs even before direct protein-protein contact formation, it may help guide proteins toward the binding region in the final stage of complex formation. It is interesting that the probe desolvation properties associated with residue types were found to depend to some degree on whether the residue was outside of or part of a binding site. The probe desolvation penalty was on average smaller if the residue was part of a binding site compared to other surface locations. Applications to several antigen-antibody complexes demonstrated that the approach might be useful not only to predict protein interaction sites in general but to map potential antigenic epitopes on protein surfaces. PMID:20441756

A Comprehensive Study of Hydrogen Adsorbing to Amorphous Water ice: Defining Adsorption in Classical Molecular Dynamics

NASA Astrophysics Data System (ADS)

Dupuy, John L.; Lewis, Steven P.; Stancil, P. C.

2016-11-01

Gas-grain and gas-phase reactions dominate the formation of molecules in the interstellar medium (ISM). Gas-grain reactions require a substrate (e.g., a dust or ice grain) on which the reaction is able to occur. The formation of molecular hydrogen (H2) in the ISM is the prototypical example of a gas-grain reaction. In these reactions, an atom of hydrogen will strike a surface, stick to it, and diffuse across it. When it encounters another adsorbed hydrogen atom, the two can react to form molecular hydrogen and then be ejected from the surface by the energy released in the reaction. We perform in-depth classical molecular dynamics simulations of hydrogen atoms interacting with an amorphous water-ice surface. This study focuses on the first step in the formation process; the sticking of the hydrogen atom to the substrate. We find that careful attention must be paid in dealing with the ambiguities in defining a sticking event. The technical definition of a sticking event will affect the computed sticking probabilities and coefficients. Here, using our new definition of a sticking event, we report sticking probabilities and sticking coefficients for nine different incident kinetic energies of hydrogen atoms [5-400 K] across seven different temperatures of dust grains [10-70 K]. We find that probabilities and coefficients vary both as a function of grain temperature and incident kinetic energy over the range of 0.99-0.22.

Formation of simple nitrogen hydrides NH and NH2 at cryogenic temperatures through N + NH3→ NH + NH2 reaction: dark cloud chemistry of nitrogen.

PubMed

Nourry, Sendres; Krim, Lahouari

2016-07-21

Although NH3 molecules interacting with ground state nitrogen atoms N((4)S) seem not to be a very reactive system without providing additional energy to initiate the chemical process, we show through this study that, in the solid phase, at very low temperature, NH3 + N((4)S) reaction leads to the formation of the amidogen radical NH2. Such a dissociation reaction previously thought to occur exclusively through UV photon or energetic particle irradiation is in this work readily occurring just by stimulating the mobility of N((4)S)-atoms in the 3-10 K temperature range in the solid sample. The N((4)S)-N((4)S) recombination may be the source of metastable molecular nitrogen N2(A), a reactive species which might trigger the NH3 dissociation or react with ground state nitrogen atoms N((4)S) to form excited nitrogen atoms N((4)P/(2)D) through energy transfer processes. Based on our obtained results, it is possible to propose reaction pathways to explain the NH2 radical formation which is the first step in the activation of stable species such as NH3, a chemical induction process that, in addition to playing an important role in the origin of molecular complexity in interstellar space, is known to require external energy supplies to occur in the gas phase.

The metallic state in neutral radical conductors: dimensionality, pressure and multiple orbital effects.

PubMed

Tian, Di; Winter, Stephen M; Mailman, Aaron; Wong, Joanne W L; Yong, Wenjun; Yamaguchi, Hiroshi; Jia, Yating; Tse, John S; Desgreniers, Serge; Secco, Richard A; Julian, Stephen R; Jin, Changqing; Mito, Masaki; Ohishi, Yasuo; Oakley, Richard T

2015-11-11

Pressure-induced changes in the solid-state structures and transport properties of three oxobenzene-bridged bisdithiazolyl radicals 2 (R = H, F, Ph) over the range 0-15 GPa are described. All three materials experience compression of their π-stacked architecture, be it (i) 1D ABABAB π-stack (R = Ph), (ii) quasi-1D slipped π-stack (R = H), or (iii) 2D brick-wall π-stack (R = F). While R = H undergoes two structural phase transitions, neither of R = F, Ph display any phase change. All three radicals order as spin-canted antiferromagnets, but spin-canted ordering is lost at pressures <1.5 GPa. At room temperature, their electrical conductivity increases rapidly with pressure, and the thermal activation energy for conduction Eact is eliminated at pressures ranging from ∼3 GPa for R = F to ∼12 GPa for R = Ph, heralding formation of a highly correlated (or bad) metallic state. For R = F, H the pressure-induced Mott insulator to metal conversion has been tracked by measurements of optical conductivity at ambient temperature and electrical resistivity at low temperature. For R = F compression to 6.2 GPa leads to a quasiquadratic temperature dependence of the resistivity over the range 5-300 K, consistent with formation of a 2D Fermi liquid state. DFT band structure calculations suggest that the ease of metallization of these radicals can be ascribed to their multiorbital character. Mixing and overlap of SOMO- and LUMO-based bands affords an increased kinetic energy stabilization of the metallic state relative to a single SOMO-based band system.

Thermodynamics of impurity-enhanced vacancy formation in metals

NASA Astrophysics Data System (ADS)

Bukonte, Laura; Ahlgren, Tommy; Heinola, Kalle

2017-01-01

Hydrogen induced vacancy formation in metals and metal alloys has been of great interest during the past couple of decades. The main reason for this phenomenon, often referred to as the superabundant vacancy formation, is the lowering of vacancy formation energy due to the trapping of hydrogen. By means of thermodynamics, we study the equilibrium vacancy formation in fcc metals (Pd, Ni, Co, and Fe) in correlation with the H amounts. The results of this study are compared and found to be in good agreement with experiments. For the accurate description of the total energy of the metal-hydrogen system, we take into account the binding energies of each trapped impurity, the vibrational entropy of defects, and the thermodynamics of divacancy formation. We demonstrate the effect of vacancy formation energy, the hydrogen binding, and the divacancy binding energy on the total equilibrium vacancy concentration. We show that the divacancy fraction gives the major contribution to the total vacancy fraction at high H fractions and cannot be neglected when studying superabundant vacancies. Our results lead to a novel conclusion that at high hydrogen fractions, superabundant vacancy formation takes place regardless of the binding energy between vacancies and hydrogen. We also propose the reason of superabundant vacancy formation mainly in the fcc phase. The equations obtained within this work can be used for any metal-impurity system, if the impurity occupies an interstitial site in the lattice.

Surface Morphologies of Ti and Ti-Al-V Bombarded by 1.0-MeV Au+ Ions

NASA Astrophysics Data System (ADS)

Garcia, M. A.; Rickards, J.; Cuerno, R.; Trejo-Luna, R.; Cañetas-Ortega, J.; de la Vega, L. R.; Rodríguez-Fernández, L.

2017-12-01

Ion implantation is known to enhance the mechanical properties of biomaterials such as, e.g., the wear resistance of orthopedic joints. Increasing the surface area of implants may likewise improve their integration with, e.g., bone tissue, which requires surface features with sizes in the micron range. Ion implantation of biocompatible metals has recently been demonstrated to induce surface ripples with wavelengths of a few microns. However, the physical mechanisms controlling the formation and characteristics of these patterns are yet to be understood. We bombard Ti and Ti-6Al-4V surfaces with 1.0-MeV Au+ ions. Analysis by scanning electron and atomic force microscopies shows the formation of surface ripples with typical dimensions in the micron range, with potential indeed for biomedical applications. Under the present specific experimental conditions, the ripple properties are seen to strongly depend on the fluence of the implanted ions while being weakly dependent on the target material. Moreover, by examining experiments performed for incidence angle values θ =8 ° , 23°, 49°, and 67°, we confirm the existence of a threshold incidence angle for (ripple) pattern formation. Surface indentation is also used to study surface features under additional values of θ , agreeing with our single-angle experiments. All properties of the surface structuring process are very similar to those found in the production of surface nanopatterns under low-energy ion bombardment of semiconductor targets, in which the stopping power is dominated by nuclear contributions, as in our experiments. We consider a continuum model that combines the effects of various physical processes as originally developed in that context, with parameters that we estimate under a binary-collision approximation. Notably, reasonable agreement with our experimental observations is achieved, even under our high-energy conditions. Accordingly, in our system, ripple formation is determined by mass-redistribution currents reinforced by ion-implantation effects, which compete with an unstable curvature dependence of the sputtering yield.

Two new meal- and web-based interactive food frequency questionnaires: validation of energy and macronutrient intake.

PubMed

Christensen, Sara E; Möller, Elisabeth; Bonn, Stephanie E; Ploner, Alexander; Wright, Antony; Sjölander, Arvid; Bälter, Olle; Lissner, Lauren; Bälter, Katarina

2013-06-05

Meal-Q and its shorter version, MiniMeal-Q, are 2 new Web-based food frequency questionnaires. Their meal-based and interactive format was designed to promote ease of use and to minimize answering time, desirable improvements in large epidemiological studies. We evaluated the validity of energy and macronutrient intake assessed with Meal-Q and MiniMeal-Q as well as the reproducibility of Meal-Q. Healthy volunteers aged 20-63 years recruited from Stockholm County filled out the 174-item Meal-Q. The questionnaire was compared to 7-day weighed food records (WFR; n=163), for energy and macronutrient intake, and to doubly labeled water (DLW; n=39), for total energy expenditure. In addition, the 126-item MiniMeal-Q was evaluated in a simulated validation using truncated Meal-Q data. We also assessed the answering time and ease of use of both questionnaires. Bland-Altman plots showed a varying bias within the intake range for all validity comparisons. Cross-classification of quartiles placed 70%-86% in the same/adjacent quartile with WFR and 77% with DLW. Deattenuated and energy-adjusted Pearson correlation coefficients with the WFR ranged from r=0.33-0.74 for macronutrients and was r=0.18 for energy. Correlations with DLW were r=0.42 for Meal-Q and r=0.38 for MiniMeal-Q. Intraclass correlations for Meal-Q ranged from r=0.57-0.90. Median answering time was 17 minutes for Meal-Q and 7 minutes for MiniMeal-Q, and participants rated both questionnaires as easy to use. Meal-Q and MiniMeal-Q are easy to use and have short answering times. The ranking agreement is good for most of the nutrients for both questionnaires and Meal-Q shows fair reproducibility.

Formation of the Aerosol of Space Origin in Earth's Atmosphere

NASA Technical Reports Server (NTRS)

Kozak, P. M.; Kruchynenko, V. G.

2011-01-01

The problem of formation of the aerosol of space origin in Earth s atmosphere is examined. Meteoroids of the mass range of 10-18-10-8 g are considered as a source of its origin. The lower bound of the mass range is chosen according to the data presented in literature, the upper bound is determined in accordance with the theory of Whipple s micrometeorites. Basing on the classical equations of deceleration and heating for small meteor bodies we have determined the maximal temperatures of the particles, and altitudes at which they reach critically low velocities, which can be called as velocities of stopping . As a condition for the transformation of a space particle into an aerosol one we have used the condition of non-reaching melting temperature of the meteoroid. The simplified equation of deceleration without earth gravity and barometric formula for the atmosphere density are used. In the equation of heat balance the energy loss for heating is neglected. The analytical solution of the simplified equations is used for the analysis.

Laser beam temporal and spatial tailoring for laser shock processing

DOEpatents

Hackel, Lloyd; Dane, C. Brent

2001-01-01

Techniques are provided for formatting laser pulse spatial shape and for effectively and efficiently delivering the laser energy to a work surface in the laser shock process. An appropriately formatted pulse helps to eliminate breakdown and generate uniform shocks. The invention uses a high power laser technology capable of meeting the laser requirements for a high throughput process, that is, a laser which can treat many square centimeters of surface area per second. The shock process has a broad range of applications, especially in the aerospace industry, where treating parts to reduce or eliminate corrosion failure is very important. The invention may be used for treating metal components to improve strength and corrosion resistance. The invention has a broad range of applications for parts that are currently shot peened and/or require peening by means other than shot peening. Major applications for the invention are in the automotive and aerospace industries for components such as turbine blades, compressor components, gears, etc.

Lateral organization of biological membranes: role of long-range interactions.

PubMed

Duneau, Jean-Pierre; Sturgis, James N

2013-12-01

The lateral organization of biological membranes is of great importance in many biological processes, both for the formation of specific structures such as super-complexes and for function as observed in signal transduction systems. Over the last years, AFM studies, particularly of bacterial photosynthetic membranes, have revealed that certain proteins are able to segregate into functional domains with a specific organization. Furthermore, the extended non-random nature of the organization has been suggested to be important for the energy and redox transport properties of these specialized membranes. In the work reported here, using a coarse-grained Monte Carlo approach, we have investigated the nature of interaction potentials able to drive the formation and segregation of specialized membrane domains from the rest of the membrane and furthermore how the internal organization of the segregated domains can be modulated by the interaction potentials. These simulations show that long-range interactions are necessary to allow formation of membrane domains of realistic structure. We suggest that such possibly non-specific interactions may be of great importance in the lateral organization of biological membranes in general and in photosynthetic systems in particular. Finally, we consider the possible molecular origins of such interactions and suggest a fundamental role for lipid-mediated interactions in driving the formation of specialized photosynthetic membrane domains. We call these lipid-mediated interactions a 'lipophobic effect.'

Permanent Disposal of Nuclear Waste in Salt

NASA Astrophysics Data System (ADS)

Hansen, F. D.

2016-12-01

Salt formations hold promise for eternal removal of nuclear waste from our biosphere. Germany and the United States have ample salt formations for this purpose, ranging from flat-bedded formations to geologically mature dome structures. Both nations are revisiting nuclear waste disposal options, accompanied by extensive collaboration on applied salt repository research, design, and operation. Salt formations provide isolation while geotechnical barriers reestablish impermeability after waste is placed in the geology. Between excavation and closure, physical, mechanical, thermal, chemical, and hydrological processes ensue. Salt response over a range of stress and temperature has been characterized for decades. Research practices employ refined test techniques and controls, which improve parameter assessment for features of the constitutive models. Extraordinary computational capabilities require exacting understanding of laboratory measurements and objective interpretation of modeling results. A repository for heat-generative nuclear waste provides an engineering challenge beyond common experience. Long-term evolution of the underground setting is precluded from direct observation or measurement. Therefore, analogues and modeling predictions are necessary to establish enduring safety functions. A strong case for granular salt reconsolidation and a focused research agenda support salt repository concepts that include safety-by-design. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. Author: F. D. Hansen, Sandia National Laboratories

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

Wang, Bingbing; Knopf, Daniel A.; China, Swarup

Heterogeneous ice nucleation is a physical chemistry process of critical relevance to a range of topics in the fundamental and the applied sciences and technologies. Heterogeneous ice nucleation remains insufficiently understood. This is in part due to the lack of experimental methods capable of in situ visualization of ice formation over nucleating substrates with microscopically characterized morphology and composition. We present development, validation and first applications of a novel electron microscopy platform allowing observation of individual ice nucleation events at temperature and relative humidity (RH) relevant for ice formation in a broad range of environmental and applied technology processes. Themore » approach utilizes a custom-built ice nucleation cell, interfaced with an Environmental Scanning Electron Microscope (IN-ESEM system). The IN-ESEM system allows dynamic observations of individual ice formation events over particles of atmospheric relevance and determination of the ice nucleation mechanisms. Additional IN-ESEM experiments allow examination of the location of ice formation on the surface of individual particles and micro-spectroscopy analysis of the ice nucleating particles (INPs). This includes elemental composition detected by the energy dispersed analysis of X-rays (EDX), speciation of the organic content in particles using scanning transmission X-ray microscopy with near edge X-ray absorption fine structure spectroscopy (STXM/NEXAFS), and Helium ion microscopy (HeIM). The capabilities of the IN-ESEM experimental platform are demonstrated first on laboratory standards and then by chemical imaging of INPs using a complex sample of ambient particles.« less

Effects of the dielectric properties of the ceramic-solvent interface on the binding of proteins to oxide ceramics: a non-local electrostatic approach.

PubMed

Rubinstein, Alexander I; Sabirianov, Renat F; Namavar, Fereydoon

2016-10-14

The rapid development of nanoscience and nanotechnology has raised many fundamental questions that significantly impede progress in these fields. In particular, understanding the physicochemical processes at the interface in aqueous solvents requires the development and application of efficient and accurate methods. In the present work we evaluate the electrostatic contribution to the energy of model protein-ceramic complex formation in an aqueous solvent. We apply a non-local (NL) electrostatic approach that accounts for the effects of the short-range structure of the solvent on the electrostatic interactions of the interfacial systems. In this approach the aqueous solvent is considered as a non-ionic liquid, with the rigid and strongly correlated dipoles of the water molecules. We have found that an ordered interfacial aqueous solvent layer at the protein- and ceramic-solvent interfaces reduces the charging energy of both the ceramic and the protein in the solvent, and significantly increases the electrostatic contribution to their association into a complex. This contribution in the presented NL approach was found to be significantly shifted with respect to the classical model at any dielectric constant value of the ceramics. This implies a significant increase of the adsorption energy in the protein-ceramic complex formation for any ceramic material. We show that for several biocompatible ceramics (for example HfO2, ZrO2, and Ta2O5) the above effect predicts electrostatically induced protein-ceramic complex formation. However, in the framework of the classical continuum electrostatic model (the aqueous solvent as a uniform dielectric medium with a high dielectric constant ∼80) the above ceramics cannot be considered as suitable for electrostatically induced complex formation. Our results also show that the protein-ceramic electrostatic interactions can be strong enough to compensate for the unfavorable desolvation effect in the process of protein-ceramic complex formation.

Effects of the dielectric properties of the ceramic-solvent interface on the binding of proteins to oxide ceramics: a non-local electrostatic approach

NASA Astrophysics Data System (ADS)

Rubinstein, Alexander I.; Sabirianov, Renat F.; Namavar, Fereydoon

2016-10-01

The rapid development of nanoscience and nanotechnology has raised many fundamental questions that significantly impede progress in these fields. In particular, understanding the physicochemical processes at the interface in aqueous solvents requires the development and application of efficient and accurate methods. In the present work we evaluate the electrostatic contribution to the energy of model protein-ceramic complex formation in an aqueous solvent. We apply a non-local (NL) electrostatic approach that accounts for the effects of the short-range structure of the solvent on the electrostatic interactions of the interfacial systems. In this approach the aqueous solvent is considered as a non-ionic liquid, with the rigid and strongly correlated dipoles of the water molecules. We have found that an ordered interfacial aqueous solvent layer at the protein- and ceramic-solvent interfaces reduces the charging energy of both the ceramic and the protein in the solvent, and significantly increases the electrostatic contribution to their association into a complex. This contribution in the presented NL approach was found to be significantly shifted with respect to the classical model at any dielectric constant value of the ceramics. This implies a significant increase of the adsorption energy in the protein-ceramic complex formation for any ceramic material. We show that for several biocompatible ceramics (for example HfO2, ZrO2, and Ta2O5) the above effect predicts electrostatically induced protein-ceramic complex formation. However, in the framework of the classical continuum electrostatic model (the aqueous solvent as a uniform dielectric medium with a high dielectric constant ˜80) the above ceramics cannot be considered as suitable for electrostatically induced complex formation. Our results also show that the protein-ceramic electrostatic interactions can be strong enough to compensate for the unfavorable desolvation effect in the process of protein-ceramic complex formation.

Soft X-Ray Photoionizing Organic Matter from Comet Wild 2: Evidence for the Production of Organic Matter by Impact Processes

NASA Technical Reports Server (NTRS)

Zolensky, Michael E.; Wirick, S.; Flynn, G. J.; Jacobsen, C.; Na

2011-01-01

The Stardust mission collected both mineral and organic matter from Comet Wild 2 [1,2,3,4]. The organic matter discovered in Comet Wild 2 ranges from aromatic hydrocarbons to simple aliphatic chains and is as diverse and complex as organic matter found in carbonaceous chondrites and interplanetary dust particles.[3,5,6,7,8,9]. Compared to insoluble organic matter from carbonaceous chondrites the organic matter in Comet Wild 2 more closely resembles organic matter found in the IDPS both hydrous and anhydrous. Common processes for the formation of organic matter in space include: Fischer-Tropsch, included with this aqueous large body and moderate heating alterations; UV irradiation of ices; and; plasma formation and collisions. The Fischer-Tropsch could only occur on large bodies processes, and the production of organic matter by UV radiation is limited by the penetration depth of UV photons, on the order of a few microns or less for most organic matter, so once organic matter coats the ices it is formed from, the organic production process would stop. Also, the organic matter formed by UV irradiation would, by the nature of the process, be in-sensitive to photodissocation from UV light. The energy of soft X-rays, 280-300 eV occur within the range of extreme ultraviolet photons. During the preliminary examination period we found a particle that nearly completely photoionized when exposed to photons in the energy range 280-310eV. This particle experienced a long exposure time to the soft x-ray beam which caused almost complete mass loss so little chemical information was obtain. During the analysis of our second allocation we have discovered another particle that photoionized at these energies but the exposure time was limited and more chemical information was obtained.

Altering the cooling rate dependence of phase formation during rapid solidification in the Nd 2Fe 14B system

NASA Astrophysics Data System (ADS)

Branagan, D. J.; McCallum, R. W.

In order to evaluate the effects of additions on the solidification behavior of Nd 2Fe 14B, a stoichiometric alloy was modified with elemental additions of Ti or C and a compound addition of Ti with C. For each alloy, a series of wheel speed runs was undertaken, from which the optimum wheel speeds and optimum energy products were determined. On the BHmax versus wheel speed plots, regions were identified in order to analyze the changes with cooling rates leading to phase formation brought about by the alloy modifications. The compilation of the regional data of the modified alloys showed their effects on altering the cooling rate dependence of phase formation. It was found that the regions of properitectic iron formation, glass formation, and the optimum cooling rate can be changed by more than a factor of two through appropriate alloying additions. The effects of the alloy modifications can be visualized in a convenient fashion through the use of a model continuous cooling transformation (CCT) diagram which represents phase formation during the solidification process under continuous cooling conditions for a wide range of cooling rates from rapid solidification to equilibrium cooling.

Primary and aggregate color centers in proton irradiated LiF crystals and thin films for luminescent solid state detectors

NASA Astrophysics Data System (ADS)

Piccinini, M.; Ambrosini, F.; Ampollini, A.; Bonfigli, F.; Libera, S.; Picardi, L.; Ronsivalle, C.; Vincenti, M. A.; Montereali, R. M.

2015-04-01

Proton beams of 3 MeV energy, produced by the injector of a linear accelerator for proton therapy, were used to irradiate at room temperature lithium fluoride crystals and polycrystalline thin films grown by thermal evaporation. The irradiation fluence range was 1011-1015 protons/cm2. The proton irradiation induced the stable formation of primary and aggregate color centers. Their formation was investigated by optical absorption and photoluminescence spectroscopy. The F2 and F3+ photoluminescence intensities, carefully measured in LiF crystals and thin films, show linear behaviours up to different maximum values of the irradiation fluence, after which a quenching is observed, depending on the nature of the samples (crystals and films). The Principal Component Analysis, applied to the absorption spectra of colored crystals, allowed to clearly identify the formation of more complex aggregate defects in samples irradiated at highest fluences.

Electron-impact ionization of silicon tetrachloride (SiCl4).

PubMed

Basner, R; Gutkin, M; Mahoney, J; Tarnovsky, V; Deutsch, H; Becker, K

2005-08-01

We measured absolute partial cross sections for the formation of various singly charged and doubly charged positive ions produced by electron impact on silicon tetrachloride (SiCl4) using two different experimental techniques, a time-of-flight mass spectrometer (TOF-MS) and a fast-neutral-beam apparatus. The energy range covered was from the threshold to 900 eV in the TOF-MS and to 200 eV in the fast-neutral-beam apparatus. The results obtained by the two different experimental techniques were found to agree very well (better than their combined margins of error). The SiCl3(+) fragment ion has the largest partial ionization cross section with a maximum value of slightly above 6x10(-20) m2 at about 100 eV. The cross sections for the formation of SiCl4(+), SiCl+, and Cl+ have maximum values around 4x10(-20) m2. Some of the cross-section curves exhibit an unusual energy dependence with a pronounced low-energy maximum at an energy around 30 eV followed by a broad second maximum at around 100 eV. This is similar to what has been observed by us earlier for another Cl-containing molecule, TiCl4 [R. Basner, M. Schmidt, V. Tamovsky, H. Deutsch, and K. Becker, Thin Solid Films 374 291 (2000)]. The maximum cross-section values for the formation of the doubly charged ions, with the exception of SiCl3(++), are 0.05x10(-20) m2 or less. The experimentally determined total single ionization cross section of SiCl4 is compared with the results of semiempirical calculations.

Effect of Daily Exposure to an Isolated Soy Protein Supplement on Body Composition, Energy and Macronutrient Intake, Bone Formation Markers, and Lipid Profile in Children in Colombia.

PubMed

Mejía, Wilson; Córdoba, Diana; Durán, Paola; Chacón, Yersson; Rosselli, Diego

2018-01-16

A soy protein-based supplement may optimize bone health, support physical growth, and stimulate bone formation. This study aimed to assess the effect of a daily soy protein supplement (SPS) on nutritional status, bone formation markers, lipid profile, and daily energy and macronutrient intake in children. One hundred seven participants (62 girls), ages 2 to 9, started the study and were randomly assigned to lunch fruit juice with (n = 57, intervention group) or without (n = 50, control group) addition of 45 g (230 Kcal) of a commercial SPS during 12 months; 84 children (51 girls, 33 boys) completed the study (45 and 39 intervention and control, respectively). Nutritional assessment included anthropometry and nutrient intakes; initial and final blood samples were taken; insulin-like growth factor-I (IGF-I), osteocalcin, bone specific alkaline phosphatase (BAP), insulin-like growth factor binding protein-3 (IGFBP-3), cholesterol, triglycerides, low-density lipoprotein (LDL), and high-density lipoprotein (HDL) were analyzed. Statistically significant changes (p < .05) in body mass index and weight for age Z scores were observed between groups while changes in body composition were not. Changes in energy, total protein, and carbohydrate intakes were significantly higher in the intervention group (p < .01). Calorie intake changes were statistically significant between groups (p < .001), and BAP decreased in both groups, with values within normal ranges. Osteocalcin, IGFBP-3, and lipid profile were not different between groups. IGF-I levels and IGF/IGFBP-3 ratio increased significantly in both groups. In conclusion, changes in macronutrient and energy intake and nutritional status in the intervention group compared to control group may ensure harmonious and adequate bone health and development.

Alternative Formats to Achieve More Efficient Energy Codes for Commercial Buildings

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

Conover, David R.; Rosenberg, Michael I.; Halverson, Mark A.

2013-01-26

This paper identifies and examines several formats or structures that could be used to create the next generation of more efficient energy codes and standards for commercial buildings. Pacific Northwest National Laboratory (PNNL) is funded by the U.S. Department of Energy’s Building Energy Codes Program (BECP) to provide technical support to the development of ANSI/ASHRAE/IES Standard 90.1. While the majority of PNNL’s ASHRAE Standard 90.1 support focuses on developing and evaluating new requirements, a portion of its work involves consideration of the format of energy standards. In its current working plan, the ASHRAE 90.1 committee has approved an energy goalmore » of 50% improvement in Standard 90.1-2013 relative to Standard 90.1-2004, and will likely be considering higher improvement targets for future versions of the standard. To cost-effectively achieve the 50% goal in manner that can gain stakeholder consensus, formats other than prescriptive must be considered. Alternative formats that include reducing the reliance on prescriptive requirements may make it easier to achieve these aggressive efficiency levels in new codes and standards. The focus on energy code and standard formats is meant to explore approaches to presenting the criteria that will foster compliance, enhance verification, and stimulate innovation while saving energy in buildings. New formats may also make it easier for building designers and owners to design and build the levels of efficiency called for in the new codes and standards. This paper examines a number of potential formats and structures, including prescriptive, performance-based (with sub-formats of performance equivalency and performance targets), capacity constraint-based, and outcome-based. The paper also discusses the pros and cons of each format from the viewpoint of code users and of code enforcers.« less

A sensor data format incorporating battery charge information for smartphone-based mHealth applications

NASA Astrophysics Data System (ADS)

Escobar, Rodrigo; Akopian, David; Boppana, Rajendra

2015-03-01

Remote health monitoring systems involve energy-constrained devices, such as sensors and mobile gateways. Current data formats for communication of health data, such as DICOM and HL7, were not designed for multi-sensor applications or to enable the management of power-constrained devices in health monitoring processes. In this paper, a data format suitable for collection of multiple sensor data, including readings and other operational parameters is presented. By using the data format, the system management can assess energy consumptions and plan realistic monitoring scenarios. The proposed data format not only outperforms other known data formats in terms of readability, flexibility, interoperability and validation of compliant documents, but also enables energy assessment capability for realistic data collection scenarios and maintains or even reduces the overhead introduced due to formatting. Additionally, we provide analytical methods to estimate incremental energy consumption by various sensors and experiments to measure the actual battery drain on smartphones.

Formation Energies of Native Point Defects in Strained layer Superlattices (Postprint)

DTIC Science & Technology

2017-06-05

AFRL-RX-WP-JA-2017-0440 FORMATION ENERGIES OF NATIVE POINT DEFECTS IN STRAINED-LAYER SUPERLATTICES (POSTPRINT) Zhi Gang Yu...2017 Interim 11 September 2013 – 31 May 2017 4. TITLE AND SUBTITLE FORMATION ENERGIES OF NATIVE POINT DEFECTS IN STRAINED-LAYER SUPERLATTICES...Hamiltonian, tight-binding Hamiltonian, and Green’s function techniques to obtain energy levels arising from native point defects (NPDs) in InAs-GaSb and

30 CFR 285.220 - What auction format may MMS use in a lease sale?

Code of Federal Regulations, 2010 CFR

2010-07-01

... OFFSHORE RENEWABLE ENERGY ALTERNATE USES OF EXISTING FACILITIES ON THE OUTER CONTINENTAL SHELF Issuance of OCS Renewable Energy Leases Competitive Lease Award Process § 285.220 What auction format may MMS use... renewable energy leases and will use one of the following auction formats, as determined through the lease...

30 CFR 585.220 - What auction format may BOEM use in a lease sale?

Code of Federal Regulations, 2014 CFR

2014-07-01

... INTERIOR OFFSHORE RENEWABLE ENERGY AND ALTERNATE USES OF EXISTING FACILITIES ON THE OUTER CONTINENTAL SHELF Issuance of OCS Renewable Energy Leases Competitive Lease Award Process § 585.220 What auction format may... award renewable energy leases and will use one of the following auction formats, as determined through...

30 CFR 585.220 - What auction format may BOEM use in a lease sale?

Code of Federal Regulations, 2013 CFR

2013-07-01

... INTERIOR OFFSHORE RENEWABLE ENERGY AND ALTERNATE USES OF EXISTING FACILITIES ON THE OUTER CONTINENTAL SHELF Issuance of OCS Renewable Energy Leases Competitive Lease Award Process § 585.220 What auction format may... award renewable energy leases and will use one of the following auction formats, as determined through...

30 CFR 585.220 - What auction format may BOEM use in a lease sale?

Code of Federal Regulations, 2012 CFR

2012-07-01

... INTERIOR OFFSHORE RENEWABLE ENERGY AND ALTERNATE USES OF EXISTING FACILITIES ON THE OUTER CONTINENTAL SHELF Issuance of OCS Renewable Energy Leases Competitive Lease Award Process § 585.220 What auction format may... award renewable energy leases and will use one of the following auction formats, as determined through...

Modeling for Stellar Feedback in Galaxy Formation Simulations

NASA Astrophysics Data System (ADS)

Núñez, Alejandro; Ostriker, Jeremiah P.; Naab, Thorsten; Oser, Ludwig; Hu, Chia-Yu; Choi, Ena

2017-02-01

Various heuristic approaches to model unresolved supernova (SN) feedback in galaxy formation simulations exist to reproduce the formation of spiral galaxies and the overall inefficient conversion of gas into stars. Some models, however, require resolution-dependent scalings. We present a subresolution model representing the three major phases of supernova blast wave evolution—free expansion, energy-conserving Sedov-Taylor, and momentum-conserving snowplow—with energy scalings adopted from high-resolution interstellar-medium simulations in both uniform and multiphase media. We allow for the effects of significantly enhanced SN remnant propagation in a multiphase medium with the cooling radius scaling with the hot volume fraction, {f}{hot}, as {(1-{f}{hot})}-4/5. We also include winds from young massive stars and AGB stars, Strömgren sphere gas heating by massive stars, and a mechanism that limits gas cooling that is driven by radiative recombination of dense H II regions. We present initial tests for isolated Milky Way-like systems simulated with the Gadget-based code SPHgal with improved SPH prescription. Compared to pure thermal SN input, the model significantly suppresses star formation at early epochs, with star formation extended both in time and space in better accord with observations. Compared to models with pure thermal SN feedback, the age at which half the stellar mass is assembled increases by a factor of 2.4, and the mass-loading parameter and gas outflow rate from the galactic disk increase by a factor of 2. Simulation results are converged for a variation of two orders of magnitude in particle mass in the range (1.3-130) × 104 solar masses.

Resonant Formation of Strand Breaks in Sensitized Oligonucleotides Induced by Low-Energy Electrons (0.5-9 eV).

PubMed

Schürmann, Robin; Tsering, Thupten; Tanzer, Katrin; Denifl, Stephan; Kumar, S V K; Bald, Ilko

2017-08-28

Halogenated nucleobases are used as radiosensitizers in cancer radiation therapy, enhancing the reactivity of DNA to secondary low-energy electrons (LEEs). LEEs induce DNA strand breaks at specific energies (resonances) by dissociative electron attachment (DEA). Although halogenated nucleobases show intense DEA resonances at various electron energies in the gas phase, it is inherently difficult to investigate the influence of halogenated nucleobases on the actual DNA strand breakage over the broad range of electron energies at which DEA can take place (<12 eV). By using DNA origami nanostructures, we determined the energy dependence of the strand break cross-section for oligonucleotides modified with 8-bromoadenine ( 8Br A). These results were evaluated against DEA measurements with isolated 8Br A in the gas phase. Contrary to expectations, the major contribution to strand breaks is from resonances at around 7 eV while resonances at very low energy (<2 eV) have little influence on strand breaks. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Low Velocity Blunt Impact on Lightweight Composite Sandwich Panels

NASA Astrophysics Data System (ADS)

Chan, Monica Kar

There is an increased desire to incorporate more composite sandwich structures into modern aircrafts. Because in-service aircrafts routinely experience impact damage during maintenance due to ground vehicle collision, dropped equipment, or foreign object damage (FOD) impact, it is necessary to understand their impact characteristics, particularly when blunt impact sources create internal damage with little or no external visibility. The objective of this investigation is to explore damage formation in lightweight composite sandwich panels due to low-velocity impacts of variable tip radius and energy level. The correlation between barely visible external dent formation and internal core damage was explored as a function of impact tip radius. A pendulum impactor was used to impact composite sandwich panels having honeycomb core while held in a 165 mm square window fixture. The panels were impacted by hardened steel tips with radii of 12.7, 25.4, 50.8, and 76.2 mm at energy levels ranging from 2 to 14 J. Experimental data showed little dependence of external dent depth on tip radius at very low energies of 2 to 6 J, and thus, there was also little variation in visibility due to tip radius. Four modes of internal core damage were identified. Internal damage span and depth were dependent on impact tip radius. Damage depth was also radius-dependent, but stabilized at constant depth independent of kinetic energy. Internal damage span increased with increasing impact energy, but not with increasing tip radius, suggesting a relationship between maximum damage tip radius with core density/size.

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

Soni, Abhishek Kumar; Rai, Vineet Kumar, E-mail: vineetkrrai@yahoo.co.in

Erbium ion (Er{sup 3+}) doped BaMoO{sub 4} phosphor has been synthesized via co-precipitation technique. Phase formation of the prepared phosphor has been recognized by powder X-ray diffraction analysis. The photoluminescence emission spectrum has been recorded in 400-800nm wavelength range under 380nm excitation. The observed photoluminescence peaks are explained with the help of energy level structure. The prepared phosphor seems capable to produce efficient blue colour emission which can be useful for making blue light emitting diodes (LEDs).

Shaken and stirred: the effects of turbulence and rotation on disc and outflow formation during the collapse of magnetized molecular cloud cores

NASA Astrophysics Data System (ADS)

Lewis, Benjamin T.; Bate, Matthew R.

2018-07-01

We present the results of 18 magnetohydrodynamical calculations of the collapse of a molecular cloud core to form a protostar. Some calculations include radiative transfer in the flux-limited diffusion approximation, while others employ a barotropic equation of state. We cover a wide parameter space, with mass-to-flux ratios ranging from μ = 5 to 20; initial turbulent amplitudes ranging from a laminar calculation (i.e. where the Mach number, M = 0) to transonic M = 1; and initial rotation rates from βrot = 0.005 to 0.02. We first show that using a radiative transfer scheme produces warmer pseudo-discs than the barotropic equation of state, making them more stable. We then `shake' the core by increasing the initial turbulent velocity field, and find that at all three mass-to-flux ratios transonic cores are weakly bound and do not produce pseudo-discs; M = 0.3 cores produce very disrupted discs; and M = 0.1 cores produce discs broadly comparable to a laminar core. In our previous paper, we showed that a pseudo-disc coupled with sufficient magnetic field is necessary to form a bipolar outflow. Here, we show that only weakly turbulent cores exhibit collimated jets. We finally take the M = 1.0, μ = 5 core and `stir' it by increasing the initial angular momentum, finding that once the degree of rotational energy exceeds the turbulent energy in the core the disc returns, with a corresponding (though slower), outflow. These conclusions place constraints on the initial mixtures of rotation and turbulence in molecular cloud cores which are conducive to the formation of bipolar outflows early in the star formation process.

Thermodynamic stability of copper gallates determined from the E.M.F. method

NASA Astrophysics Data System (ADS)

Jendrzejczyk-Handzlik, Dominika; Fitzner, Krzysztof

2015-12-01

Employing following electrochemical cells with the solid YSZ electrolyte: CuO, Cu2O /O2-/ air (pO2 = 0.21​ atm) CuGa2O4, CuGaO2, Ga2O3 /O2-/ air (pO2 = 0.21⁣ a t m) CuGa2O4, CuGaO2, Cu2O /O2-/ air (pO2 = 0.21​ atm) Ni, NiO /O2-/ Ga2O3, CuGaO2, Cu The Gibbs free energy of formation of solid CuGa2O4 and CuGaO2 phases was determined in the temperature range from 1048 to 1223 K. Obtained results were used to derive Gibbs free energy change of the reaction of formation of solid phases from respective oxides: CuO+Ga2O3=CuGa2O4 ∆ GCuGa2O4 0(J/mol) = 21642 - 26.01 × T(± 630) ½Cu2O +½Ga2O3=CuGaO2 ∆ G CuGa O2 0 (J / mol) = - 12879 + 6.29 × T (± 640) Finally, present results were applied to the calculation of oxygen potential diagrams at different temperatures, and consequently, to the prediction of the stability ranges of these both solid phases.

Re-measurement of the 33S(α ,p )36Cl cross section for early solar system nuclide enrichment

NASA Astrophysics Data System (ADS)

Anderson, Tyler; Skulski, Michael; Clark, Adam; Nelson, Austin; Ostdiek, Karen; Collon, Philippe; Chmiel, Greg; Woodruff, Tom; Caffee, Marc

2017-07-01

Short-lived radionuclides (SLRs) with half-lives less than 100 Myr are known to have existed around the time of the formation of the solar system around 4.5 billion years ago. Understanding the production sources for SLRs is important for improving our understanding of processes taking place just after solar system formation as well as their timescales. Early solar system models rely heavily on calculations from nuclear theory due to a lack of experimental data for the nuclear reactions taking place. In 2013, Bowers et al. measured 36Cl production cross sections via the 33S(α ,p ) reaction and reported cross sections that were systematically higher than predicted by Hauser-Feshbach codes. Soon after, a paper by Peter Mohr highlighted the challenges the new data would pose to current nuclear theory if verified. The 33S(α ,p )36Cl reaction was re-measured at five energies between 0.78 MeV/nucleon and 1.52 MeV/nucleon, in the same range as measured by Bowers et al., and found systematically lower cross sections than originally reported, with the new results in good agreement with the Hauser-Feshbach code talys. Loss of Cl carrier in chemical extraction and errors in determination of reaction energy ranges are both possible explanations for artificially inflated cross sections measured in the previous work.

Effect of the Graded-Gap Layer Composition on the Formation of n + -n - -p Structures in Boron-Implanted Heteroepitaxial Cd x Hg1- x Te Layers

NASA Astrophysics Data System (ADS)

Talipov, N. Kh.; Voitsekhovskii, А. V.; Grigor'ev, D. V.

2014-07-01

Processes of formation of n + -n--p-structures in boron-implanted heteroepitaxial (HEL) CdxHg1-xTe (CMT) layers of p-type grown by molecular beam epitaxy (HEL CMT MBE) with different compositions of the upper graded-gap layer are studied. It is shown that the surface composition (xs) of HEL CMT MBE significantly affects both the electrical parameters of the implanted layer and the spatial distribution of radiation defects of donor type. For HEL CMT MBE with the small surface composition xs = 0.22-0.33, it is found that the layer electron concentration (Ns) is decreased after saturation with accumulation of radiation defects, as the dose of B+ ions is increased in the range of D = 1ṡ1011-3ṡ1015 сm-2. An increase of the surface composition up to xs = 0.49-0.56 results in a significant decrease in Ns and a disappearance of the saturation of concentration in the whole dose range. The value of Ns monotonically increases with the energy (E) of boron ions and composition xs. It is found that for B+-ion energies E = 20-100 keV, the depth of the surface n + -layer increases with increasing energy and exceeds the total projected path of boron ions. However, in the energy range E = 100-150 keV, the depth of n+-layer stops increasing with the increase of the surface composition. The depth (dn) of a lightly doped n--layer monotonically decreases with increasing energy of boron ions in the entire range of E = 20-150 keV. With increasing dose (D) of B+ ions in the interval D = 1ṡ1014-1ṡ1015сm-2, deep n--layers with dn = 4-5 μm are formed only in the HEL CMT MBE with xs = 0.22-0.33. For the samples with xs = 0.49-0.56, the depth changes in the interval dn = 1.5-2.5 μm. At D ≤ 3ṡ1013сm-2, n + -n--p-structure is not formed for all surface compositions, if implantation is performed at room temperature. However, implantation at T = 130°C leads to the formation of a deep n--layer. Planar photodiodes with the n-p-junction area of A = 35×35 μm2 made on the basis of the boron implanted HEL CMT MBE with the surface compositions xs = 0.33-0.56 had high differential resistance Rd = 3ṡ106-107 Ω•cm2 and high product R0 Aeff = 9.0-20.7 Ω•cm2, where Aeff is the effective area of the charge carrier collecting. The values of Rd and R0 Aeff increased with increasing xs. It is found that the layer electron concentration in the boron implanted HEL CMT MBE with different surface compositions is increased, when exposed to normal conditions for a few years.

Metal-free aqueous redox capacitor via proton rocking-chair system in an organic-based couple

PubMed Central

Tomai, Takaaki; Mitani, Satoshi; Komatsu, Daiki; Kawaguchi, Yuji; Honma, Itaru

2014-01-01

Safe and inexpensive energy storage devices with long cycle lifetimes and high power and energy densities are mandatory for the development of electrical power grids that connect with renewable energy sources. In this study, we demonstrated metal-free aqueous redox capacitors using couples comprising low-molecular-weight organic compounds. In addition to the electric double layer formation, proton insertion/extraction reactions between a couple consisting of inexpensive quinones/hydroquinones contributed to the energy storage. This energy storage mechanism, in which protons are shuttled back and forth between two electrodes upon charge and discharge, can be regarded as a proton rocking-chair system. The fabricated capacitor showed a large capacity (>20 Wh/kg), even in the applied potential range between 0–1 V, and high power capability (>5 A/g). The support of the organic compounds in nanoporous carbon facilitated the efficient use of the organic compounds with a lifetime of thousands of cycles. PMID:24395117

Octupole deformations in high-K isomeric states of heavy and superheavy nuclei

NASA Astrophysics Data System (ADS)

Minkov, N.; Walker, P. M.

2016-01-01

We study the effects of quadrupole-octupole deformations on the energy and magnetic properties of high-K isomeric states in even-even heavy and superheavy nuclei. The neutron two-quasiparticle (2qp) isomeric energies and magnetic dipole moments are calculated within a deformed shell model with the Bardeen-Cooper- Schrieffer (BCS) pairing interaction over a wide range of quadrupole and octupole deformations. We found that in most cases the magnetic moments exhibit a pronounced sensitivity to the octupole deformation, while the 2qp energies indicate regions of nuclei in which the presence of high-K isomeric states may be associated with the presence of octupole softness or even with octupole deformation. In the present work we also examine the influence of the BCS pairing strength on the energy of the blocked isomer configuration. We show that the formation of 2qp energy minima in the space of quadrupole-octupole and eventually higher multipolarity deformations is a subtle effect depending on nuclear pairing correlations.

Metal-free aqueous redox capacitor via proton rocking-chair system in an organic-based couple.

PubMed

Tomai, Takaaki; Mitani, Satoshi; Komatsu, Daiki; Kawaguchi, Yuji; Honma, Itaru

2014-01-07

Safe and inexpensive energy storage devices with long cycle lifetimes and high power and energy densities are mandatory for the development of electrical power grids that connect with renewable energy sources. In this study, we demonstrated metal-free aqueous redox capacitors using couples comprising low-molecular-weight organic compounds. In addition to the electric double layer formation, proton insertion/extraction reactions between a couple consisting of inexpensive quinones/hydroquinones contributed to the energy storage. This energy storage mechanism, in which protons are shuttled back and forth between two electrodes upon charge and discharge, can be regarded as a proton rocking-chair system. The fabricated capacitor showed a large capacity (>20 Wh/kg), even in the applied potential range between 0-1 V, and high power capability (>5 A/g). The support of the organic compounds in nanoporous carbon facilitated the efficient use of the organic compounds with a lifetime of thousands of cycles.

Metal-free aqueous redox capacitor via proton rocking-chair system in an organic-based couple

NASA Astrophysics Data System (ADS)

Tomai, Takaaki; Mitani, Satoshi; Komatsu, Daiki; Kawaguchi, Yuji; Honma, Itaru

2014-01-01

Safe and inexpensive energy storage devices with long cycle lifetimes and high power and energy densities are mandatory for the development of electrical power grids that connect with renewable energy sources. In this study, we demonstrated metal-free aqueous redox capacitors using couples comprising low-molecular-weight organic compounds. In addition to the electric double layer formation, proton insertion/extraction reactions between a couple consisting of inexpensive quinones/hydroquinones contributed to the energy storage. This energy storage mechanism, in which protons are shuttled back and forth between two electrodes upon charge and discharge, can be regarded as a proton rocking-chair system. The fabricated capacitor showed a large capacity (>20 Wh/kg), even in the applied potential range between 0-1 V, and high power capability (>5 A/g). The support of the organic compounds in nanoporous carbon facilitated the efficient use of the organic compounds with a lifetime of thousands of cycles.

Resolving Star Formation, Multiphase ISM Structure, and Wind Driving with MHD and RHD Models of Galactic Disks

NASA Astrophysics Data System (ADS)

Ostriker, Eve

Current studies of star and galaxy formation have concluded that energetic feedback from young stars and supernovae (SNe) is crucial, both for controlling observed interstellar medium (ISM) properties and star formation rates in the Milky Way and other galaxies, and for driving galactic winds that govern the baryon abundance in dark matter halos. However, in many numerical studies of the ISM, energy inputs have not been implemented self-consistently with the evolving rate of gravitational collapse to make stars, or have considered only isolated star-forming clouds without a realistic galactic environment (including sheared rotation and externally-originating SNe), or have not directly incorporated radiation, magnetic, and chemical effects that are important or even dominant. In models of galaxy formation and evolution in the cosmic context, galactic winds are indispensable but highly uncertain as the physics of superbubble evolution and radiation-gas interactions cannot be resolved. Our central objectives are (1) to address the above limitations of current models, developing self-consistent simulations of the multiphase ISM in disk galaxies that resolve both star formation and stellar feedback, covering the range of scales needed to connect star cluster formation to galactic superwind ejection, and the range of environments from dwarfs to ULIRGs; and (2) to analyze the detailed properties of the gas, magnetic field, radiation field, and star formation/SNe in our simulations, including dependencies on local galactic disk environment, and to connect intrinsic properties with observable diagnostics. The proposed project will employ the Athena code for numerical magneto-hydrodynamic (MHD) and radiation-hydrodynamic (RHD) simulations, using comprehensive physics modules that have been developed, tested, and demonstrated in sample simulations. We will consider local ``shearing box'' disk models with gas surface density Sigma = 2 - 10,000 Msun/pc^2, and a range of stellar potentials and galactic rotation rates. Our simulations follow all thermal phases of the gas, the driving of turbulence, and the expulsion of material in high-velocity galactic winds as well as the circulation of lowervelocity material in galactic ``fountains.'' We resolve gravitational collapse and apply stellar population modeling to determine radiation emitted by star cluster particles, and both in situ and runaway O-star SN events. With time-dependent chemistry, we will be able to follow C+/C/CO transitions and assess the relationship between the observed molecular component and self-gravitating or diffuse clouds in varying galactic environments, also determining how cloud properties (e.g. distributions of mass, size, virial parameter, internal/external pressure, magnetization) and lifetimes depend on environment. We will also investigate the dependence on local galactic environment of: * mass and volume fractions, and turbulent and magnetic state, of each thermal and chemical ISM phase * star formation rate, and galactic wind mass loss rate in each ISM phase * metrics of ISM energy gain/loss, large-scale force balance, wind acceleration * roles of SN and radiation feedback in setting cloud SFEs, overall SFRs, and wind massloss rates Our models will be valuable for interpreting a wide range of observations with Chandra, Hubble, Spitzer, Herschel, Planck, and ground-based telescopes. Obtaining self-consistent solutions for the dynamical, thermal, magnetic, chemical, and radiative state of the star-forming ISM is a long-sought goal of galactic theory. Understanding why ISM and star formation properties vary among and within galaxies is essential for interpreting new multiwavelength extragalactic surveys. Connecting galactic winds to star formation via resolved physical mechanisms will provide a missing link in contemporary galaxy formation models. With our planned research program, we are in a position to achieve all of these advances.

Reflectivity modification of polymethylmethacrylate by silicon ion implantation

NASA Astrophysics Data System (ADS)

Hadjichristov, Georgi B.; Ivanov, Victor; Faulques, Eric

2008-05-01

The effect of silicon ion implantation on the optical reflection of bulk polymethylmethacrylate (PMMA) was examined in the visible and near UV. A low-energy (30 and 50 keV) Si + beam at fluences in the range from 10 13 to 10 17 cm -2 was used for ion implantation of PMMA. The results show that a significant enhancement of the reflectivity from Si +-implanted PMMA occurs at appropriate implantation energy and fluence. The structural modifications of PMMA by the silicon ion implantation were characterized by means of photoluminescence and Raman spectroscopy. Formation of hydrogenated amorphous carbon (HAC) layer beneath the surface of the samples was established and the corresponding HAC domain size was estimated.

EFFECT OF STRAIN FIELD ON THRESHOLD DISPLACEMENT ENERGY OF TUNGSTEN STUDIED BY MOLECULAR DYNAMICS SIMULATION

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

Wang, D.; Gao, Ning; Setyawan, Wahyu

The influence of hydrostatic strain on point defect formation energy and threshold displacement energy (Ed) in body-centered cubic (BCC) tungsten was studied with molecular dynamics simulations. Two different tungsten potentials (Fikar and Juslin) were used. The minimum Ed direction calculated with the Fikar-potential was <100>, but with the Juslin-potential it was <111>. The most stable self-interstitial (SIA) configuration was a <111>-crowdion for both potentials. The stable SIA configuration did not change with applied strain. Varying the strain from compression to tension increased the vacancy formation energy but decreased the SIA formation energy. The SIA formation energy changed more significantly thanmore » for a vacancy such that Ed decreased with applied strain from compression to tension.« less

Investigation of point and extended defects in electron irradiated silicon—Dependence on the particle energy

NASA Astrophysics Data System (ADS)

Radu, R.; Pintilie, I.; Nistor, L. C.; Fretwurst, E.; Lindstroem, G.; Makarenko, L. F.

2015-04-01

This work is focusing on generation, time evolution, and impact on the electrical performance of silicon diodes impaired by radiation induced active defects. n-type silicon diodes had been irradiated with electrons ranging from 1.5 MeV to 27 MeV. It is shown that the formation of small clusters starts already after irradiation with high fluence of 1.5 MeV electrons. An increase of the introduction rates of both point defects and small clusters with increasing energy is seen, showing saturation for electron energies above ˜15 MeV. The changes in the leakage current at low irradiation fluence-values proved to be determined by the change in the configuration of the tri-vacancy (V3). Similar to V3, other cluster related defects are showing bistability indicating that they might be associated with larger vacancy clusters. The change of the space charge density with irradiation and with annealing time after irradiation is fully described by accounting for the radiation induced trapping centers. High resolution electron microscopy investigations correlated with the annealing experiments revealed changes in the spatial structure of the defects. Furthermore, it is shown that while the generation of point defects is well described by the classical Non Ionizing Energy Loss (NIEL), the formation of small defect clusters is better described by the "effective NIEL" using results from molecular dynamics simulations.

First-principles analysis of phase stability in layered-layered composite cathodes for lithium-ion batteries

NASA Astrophysics Data System (ADS)

Iddir, Hakim; Benedek, Roy; Voltage Fade Team

2014-03-01

The atomic order in layered-layered composites with composition xLi2MnO3 .(1-x)LiCoO2 is investigated with first-principles calculations at the GGA +U level. This material, and others in its class, are often regarded as solid solutions, however, only a minute solubility of Li2MnO3 in a LiCoO2 host is predicted. Calculations of Co-vacancy formation and migration energies in LiCoO2 are presented, to elucidate the rate of vacancy-mediated ordering in the transition-metal-layer, and thus determine whether low vacancy mobility could result in slow equilibration. The Co-vacancy formation energy can be predicted only to within a range, because of uncertainty in the chemical potentials. Predicted migration energies, however, are approximately 1 eV, small enough to be consistent with rapid ordering in the transition metal layer, and therefore separated Li2MnO3 and LiCoO2 phases. The relatively small (of the order of a few nm) Li2MnO3 domain sizes observed with TEM in some xLi2MnO3 .(1-x)LiMO2 composites may result from other factors, such as coherency strain, which perhaps block further domain coarsening in these materials. Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

RadioAstron and millimetron space observatories: Multiverse models and the search for life

NASA Astrophysics Data System (ADS)

Kardashev, N. S.

2017-04-01

The transition from the radio to the millimeter and submillimeter ranges is very promising for studies of galactic nuclei, as well as detailed studies of processes related to supermassive black holes, wormholes, and possible manifestations of multi-element Universe (Multiverse) models. This is shown by observations with the largest interferometer available—RadioAstron observatory—that will be used for the scientific program forMillimetron observatory. Observations have also shown the promise of this range for studies of the formation and evolution of planetary systems and searches for manifestations of intelligent life. This is caused by the requirements to use a large amount of condensedmatter and energy in large-scale technological activities. This range can also be used efficiently in the organisation of optimal channels for the transmission of information.

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.

PubMed

Phadungsukanan, Weerapong; Kraft, Markus; Townsend, Joe A; Murray-Rust, Peter

2012-08-07

: This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem

PubMed Central

2012-01-01

This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications. PMID:22870956

Effects of low-energy electron irradiation on formation of nitrogen–vacancy centers in single-crystal diamond

DOE PAGES

Schwartz, J.; Aloni, S.; Ogletree, D. F.; ...

2012-04-20

Exposure to beams of low-energy electrons (2-30 keV) in a scanning electron microscope locally induces formation of NV-centers without thermal annealing in diamonds that have been implanted with nitrogen ions. In this study, we find that non-thermal, electron-beam-induced NV-formation is about four times less efficient than thermal annealing. But NV-center formation in a consecutive thermal annealing step (800°C) following exposure to low-energy electrons increases by a factor of up to 1.8 compared to thermal annealing alone. Finally, these observations point to reconstruction of nitrogen-vacancy complexes induced by electronic excitations from low-energy electrons as an NV-center formation mechanism and identify localmore » electronic excitations as a means for spatially controlled room-temperature NV-center formation.« less

Formation and dissipation of runaway current by MGI on J-TEXT

NASA Astrophysics Data System (ADS)

Wei, Yunong; Chen, Zhongyong; Huang, Duwei; Tong, Ruihai; Zhang, Xiaolong

2017-10-01

Plasma disruptions are one of the major concern for ITER. A large fraction of runaway current may be formed due to the avalanche generation of runaway electrons (REs) during disruptions and ruin the device structure. Experiments of runaway current formation and dissipation have been done on J-TEXT. Two massive gas injection (MGI) valves are used to form and dissipate the runaway current. Hot tail RE generation caused by the fast thermal quench leads to an abnormal formation of runaway current when the pre-TQ electron density increases in a range of 0.5-2-10 19m-3. 1020-22 quantities of He, Ne, Ar or Kr impurities are injected by MGI2 to dissipate the runaway current. He injection shows no obvious effect on runaway current dissipation in the experiments and Kr injection shows the best. The kinetic energy of REs and the magnetic energy of RE beam will affect the dissipation efficiency to a certain extent. Runaway current decay rate is found increasing quickly with the increase of the gas injection when the quantity is moderate, and then reaches to a saturation value with large quantity injection. A possible reason to explain the saturation of dissipation effect is the saturation of gas assimilation efficiency.

Langmuir probe measurements and mass spectrometry of plasma plumes generated by laser ablation of La0.4Ca0.6MnO3

NASA Astrophysics Data System (ADS)

Chen, Jikun; Lunney, James G.; Lippert, Thomas; Ojeda-G-P, Alejandro; Stender, Dieter; Schneider, Christof W.; Wokaun, Alexander

2014-08-01

The plasma formed in vacuum by UV nanosecond laser ablation of La0.4Ca0.6MnO3 in the fluence range of 0.8 to 1.9 J cm-2 using both Langmuir probe analysis and energy-resolved mass spectrometry has been studied. Mass spectrometry shows that the main positive ion species are Ca+, Mn+, La+, and LaO+. The Ca+ and Mn+ energy distributions are quite broad and lie in the 0-100 eV region, with the average energies increasing with laser fluence. In contrast, the La+ and LaO+ distributions are strongly peaked around 10 eV. The net time-of-arrival signal derived from the measured positive ion energy distributions is broadly consistent with the positive ion signal measured by the Langmuir probe. We also detected a significant number of O- ions with energies in the range of 0 to 10 eV. The Langmuir probe was also used to measure the temporal variation of the electron density and temperature at 6 cm from the ablation target. In the period when O- ions are found at this position, the plasma conditions are consistent with those required for significant negative oxygen ion formation, as revealed by studies on radio frequency excited oxygen plasma.

Crystals of Janus colloids at various interaction ranges

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

Preisler, Z.; Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht; Vissers, T.

We investigate the effect of interaction range on the phase behaviour of Janus particles with a Kern-Frenkel potential. Specifically, we study interaction ranges Δ = 0.1σ, 0.3σ, 0.4σ, 0.5σ with σ the particle diameter, and use variable box shape simulations to predict crystal structures. We found that changing the interaction range beyond 0.2σ drastically increases the variety of possible crystal structures. In addition to close-packed structures, we find body-centered tetragonal and AA-stacked hexagonal crystals, as well as several lamellar crystals. For long interaction ranges and low temperatures, we also observe an extremely large number of metastable structures which compete withmore » the thermodynamically stable ones. These competing structures hinder the detection of the lowest-energy crystal structures, and are also likely to interfere with the spontaneous formation of the ground-state structure. Finally, we determine the gas-liquid coexistence curves for several interaction ranges, and observe that these are metastable with respect to crystallization.« less

Energy Dissipation and Nonthermal Diffusion on Interstellar Ice Grains

NASA Astrophysics Data System (ADS)

Fredon, A.; Lamberts, T.; Cuppen, H. M.

2017-11-01

Interstellar dust grains are known to facilitate chemical reactions by acting as a meeting place and adsorbing energy. This process strongly depends on the ability of the reactive species to effectively diffuse over the surface. The cold temperatures around 10 K strongly hamper this for species other than H and H2. However, complex organic molecules have been observed in the gas phase at these cold conditions, indicating that their formation, as well as their return to the gas phase, should be effective. Here, we show how the energy released following surface reactions can be employed to solve both problems by inducing desorption or diffusion. To this purpose, we have performed thousands of Molecular Dynamics simulations to quantify the outcome of an energy dissipation process. Admolecules on top of a crystalline water surface have been given translational energy between 0.5 and 5 eV. Three different surface species are considered (CO2, H2O, and CH4), spanning a range in binding energies, number of internal degrees of freedom, and molecular weights. The admolecules are found to be able to travel up to several hundreds of angstroms before coming to a stand still, allowing for follow-up reactions en route. The probability of travel beyond any particular radius, as determined by our simulations, shows the same r dependence for all three admolecule species. Furthermore, we have been able to quantify the desorption probability, which depends on the binding energy of the species and the translational excitation. We provide expressions that can be incorporated in astrochemical models to predict grain surface formation and return into the gas phase of these products.

Serving two purposes: Plans for a MOOC and a World Campus course called Energy, the Environment, and Our Future (Invited)

NASA Astrophysics Data System (ADS)

Bralower, T. J.; Alley, R. B.; Blumsack, S.; Keller, K.; Feineman, M. D.

2013-12-01

We are in the final stages of developing a Massive Open Online Course entitled Energy, the Environment, and Our Future. The course is a broad overview of the implications of the current energy options on Earth's climate and the choices for more sustainable energy sources in the future. The course is founded in concepts explored in the book and PBS series Earth: The Operators' Manual, but it includes more in-depth treatment of renewable energy as well as the ethical issues surrounding energy choices. One of the key aspects of the course is that it is being designed to be taught in two formats, the first, an eight week MOOC through Coursera in Fall semester 2013, and the second, a 16 week online course developed as part of the NSF Geo-STEP InTeGrate program and offered through the Penn State World Campus. The advantage of the MOOC format is the ability to reach out to thousands of students worldwide, exposing them to the science behind important issues that may have a direct impact on the lifestyle decisions they make, while the World Campus course allows us to explore deeper levels of cognition through application of carefully designed pedagogies. The principal difference between the two versions of the course will be assessment. The MOOC will have embedded assessment between pages and end of module quizzes. The InTeGrate course will have a range of assessments that are directly linked to the goals and objectives of the course. These will include active learning exercises built around energy and climate data. Both of the versions are works in progress and we anticipate modifying them regularly based on student feedback.

Influence of bending of monoatomic copper chains with 10 and 22 atoms on their absorbance spectra: TD-DFT calculations

NASA Astrophysics Data System (ADS)

Markin, Alexey V.; Skaptsov, Alexander A.; Markina, Natalia E.

2018-04-01

The aim of the work is the investigation of bending on the properties of hypothetical one-atom-thick copper clusters (CC) (with 10 and 22 atoms). Time-dependent density functional theory with PBE0 functional and lanl2dz basis set were used for all calculations. The bending was performed by changing angle between copper atoms from 180° to 144° and 163.7° (2° step size) for CC with 10 and 22 atoms, correspondingly. The dependences of absorbance spectra in UVvisible-NIR range (400-2000 nm range) and various energetic characteristics (final energy, chemical potential, and binding energy) on bending angle were investigated. Non-bended (linear) clusters were assigned as references. First, absorbance spectra of all CC contain interband transitions (3d->4sp) in UV-visible range (below 600 nm). Linear configuration of CC also contain intensive absorbance band in NIR region (at 900 and 1700 nm for CC with 10 and 22 atoms) which is associated with 4s electron oscillations along clusters (longitudinal transitions). Significant dumping of low energy 4s transitions (HOMO->LUMO) and interband transitions in the range 600‒500 nm was observed during the bending of CC. Obtained results are in agreement with experimental results for 2D copper nanostructures from literature. We explain such influence of bending by formation merging 4s orbitals which form new 4s oscillations in-plane of bending (in the case of ring-like CC - diametral oscillations). An influence of bending on energy, stability, and chemical potential (Fermi level) of CC was also investigated and discussed.

On the determination of the glass forming ability of AlxZr1-x alloys using molecular dynamics, Monte Carlo simulations, and classical thermodynamics

NASA Astrophysics Data System (ADS)

Harvey, Jean-Philippe; Gheribi, Aïmen E.; Chartrand, Patrice

2012-10-01

In this work, the glass forming ability of Al-Zr alloys is quantified using Monte Carlo (MC) and molecular dynamic (MD) simulations as well as classical thermodynamic calculations. The total energy of each studied structure of the Al-Zr system is described using the modified embedded atom model in the second-nearest-neighbour formalism. The parameterized Al-Zr cross potential which has been extensively validated using available experimental and ab initio data for several solid structures and for the liquid phase is used to evaluate thermodynamic, structural, and physical properties of the glass state and of the fully disordered (FD) face-centered cubic (FCC) solid solution with no short range order (SRO). The local environment of the Al-Zr amorphous phase is identified to be similar to that of a FCC solid structure with short range chemical order. A new approach to model the Gibbs energy of the amorphous phase based on the cluster variation method in the tetrahedron approximation is presented. The Gibbs energy of the fully disordered FCC solid solution with no short range order is determined and compared to the Gibbs energy of the amorphous phase. According to our volumetric and energetic criteria defined in our work to evaluate the possible formation of a glass structure at room temperature and zero pressure, a glass forming range of (0.25≤XZr≤0.75) and of (0.21≤XZr≤0.75) are identified, respectively. All the available quantitative experimental data regarding the amorphization of Al-Zr alloys are compared to the prediction of our MD/MC simulations throughout this study.

Development of high energy micro-tomography system at SPring-8

NASA Astrophysics Data System (ADS)

Uesugi, Kentaro; Hoshino, Masato

2017-09-01

A high energy X-ray micro-tomography system has been developed at BL20B2 in SPring-8. The available range of the energy is between 20keV and 113keV with a Si (511) double crystal monochromator. The system enables us to image large or heavy materials such as fossils and metals. The X-ray image detector consists of visible light conversion system and sCMOS camera. The effective pixel size is variable by changing a tandem lens between 6.5 μm/pixel and 25.5 μm/pixel discretely. The format of the camera is 2048 pixels x 2048 pixels. As a demonstration of the system, alkaline battery and a nodule from Bolivia were imaged. A detail of the structure of the battery and a female mold Trilobite were successfully imaged without breaking those fossils.

Band gap renormalization and Burstein-Moss effect in silicon- and germanium-doped wurtzite GaN up to 1020 cm-3

NASA Astrophysics Data System (ADS)

Feneberg, Martin; Osterburg, Sarah; Lange, Karsten; Lidig, Christian; Garke, Bernd; Goldhahn, Rüdiger; Richter, Eberhard; Netzel, Carsten; Neumann, Maciej D.; Esser, Norbert; Fritze, Stephanie; Witte, Hartmut; Bläsing, Jürgen; Dadgar, Armin; Krost, Alois

2014-08-01

The interplay between band gap renormalization and band filling (Burstein-Moss effect) in n-type wurtzite GaN is investigated. For a wide range of electron concentrations up to 1.6×1020cm-3 spectroscopic ellipsometry and photoluminescence were used to determine the dependence of the band gap energy and the Fermi edge on electron density. The band gap renormalization is the dominating effect up to an electron density of about 9×1018cm-3; at higher values the Burstein-Moss effect is stronger. Exciton screening, the Mott transition, and formation of Mahan excitons are discussed. A quantitative understanding of the near gap transition energies on electron density is obtained. Higher energy features in the dielectric functions up to 10eV are not influenced by band gap renormalization.

Irradiation of nuclear track emulsions with thermal neutrons, heavy ions, and muons

NASA Astrophysics Data System (ADS)

Artemenkov, D. A.; Bradnova, V.; Zaitsev, A. A.; Zarubin, P. I.; Zarubina, I. G.; Kattabekov, R. R.; Mamatkulov, K. Z.; Rusakova, V. V.

2015-07-01

Exposures of test samples of nuclear track emulsion were analyzed. Angular and energy correlations of products originating from the thermal-neutron-induced reaction n th +10 B → 7 Li + (γ)+ α were studied in nuclear track emulsions enriched in boron. Nuclear track emulsions were also irradiated with 86Kr+17 and 124Xe+26 ions of energy about 1.2 MeV per nucleon. Measurements of ranges of heavy ions in nuclear track emulsionsmade it possible to determine their energies on the basis of the SRIM model. The formation of high-multiplicity nuclear stars was observed upon irradiating nuclear track emulsions with ultrarelativistic muons. Kinematical features studied in this exposure of nuclear track emulsions for events of the muon-induced splitting of carbon nuclei to three alpha particles are indicative of the nucleardiffraction interaction mechanism.

A theoretical insight into H accumulation and bubble formation by applying isotropic strain on the W-H system under a fusion environment

NASA Astrophysics Data System (ADS)

Han, Quan-Fu; Liu, Yue-Lin; Zhang, Ying; Ding, Fang; Lu, Guang-Hong

2018-04-01

The solubility and bubble formation of hydrogen (H) in tungsten (W) are crucial factors for the application of W as a plasma-facing component under a fusion environment, but the data and mechanism are presently scattered, indicating some important factors might be neglected. High-energy neutron-irradiated W inevitably causes a local strain, which may change the solubility of H in W. Here, we performed first-principles calculations to predict the H solution behaviors under isotropic strain combined with temperature effect in W and found that the H solubility in interstitial lattice can be promoted/impeded by isotropic tensile/compressive strain over the temperature range 300-1800 K. The calculated H solubility presents good agreement with the experiment. Together, our previous results of anisotropic strain, except for isotropic compression, both isotropic tension and anisotropic tension/compression enhance H solution so as to reveal an important physical implication for H accumulation and bubble formation in W: strain can enhance H solubility, resulting in the preliminary nucleation of H bubble that further causes the local strain of W lattice around H bubble, which in turn improves the H solubility at the strained region that promotes continuous growth of the H bubble via a chain-reaction effect in W. This result can also interpret the H bubble formation even if no radiation damage is produced in W exposed to low-energy H plasma.

Operando identification of the point of [Mn- 2]O- 4 spinel formation during gamma-MnO 2 discharge within batteries

DOE PAGES

Gallaway, Joshua W.; Hertzberg, Benjamin J.; Zhong, Zhong; ...

2016-05-07

The rechargeability of γ-MnO 2 cathodes in alkaline batteries is limited by the formation of the [Mn 2]O 4 spinels ZnMn 2O 4 (hetaerolite) and Mn 3O 4 (hausmannite). However, the time and formation mechanisms of these spinels are not well understood. Here we directly observe γ-MnO 2 discharge at a range of reaction extents distributed across a thick porous electrode. Coupled with a battery model, this reveals that spinel formation occurs at a precise and predictable point in the reaction, regardless of reaction rate. Observation is accomplished by energy dispersive X-ray diffraction (EDXRD) using photons of high energy andmore » high flux, which penetrate the cell and provide diffraction data as a function of location and time. After insertion of 0.79 protons per γ-MnO 2 the α-MnOOH phase forms rapidly. α-MnOOH is the precursor to spinel, which closely follows. ZnMn 2O 4 and Mn 3O 4 form at the same discharge depth, by the same mechanism. The results show the final discharge product, Mn 3O 4 or Mn(OH) 2, is not an intrinsic property of γ-MnO 2. While several studies have identified Mn(OH) 2 as the final γ-MnO 2 discharge product, we observe direct conversion to Mn 3O 4 with no Mn(OH) 2.« less

Contribution of acetate to butyrate formation by human faecal bacteria.

PubMed

Duncan, Sylvia H; Holtrop, Grietje; Lobley, Gerald E; Calder, A Graham; Stewart, Colin S; Flint, Harry J

2004-06-01

Acetate is normally regarded as an endproduct of anaerobic fermentation, but butyrate-producing bacteria found in the human colon can be net utilisers of acetate. The butyrate formed provides a fuel for epithelial cells of the large intestine and influences colonic health. [1-(13)C]Acetate was used to investigate the contribution of exogenous acetate to butyrate formation. Faecalibacterium prausnitzii and Roseburia spp. grown in the presence of 60 mm-acetate and 10 mm-glucose derived 85-90 % butyrate-C from external acetate. This was due to rapid interchange between extracellular acetate and intracellular acetyl-CoA, plus net acetate uptake. In contrast, a Coprococcus-related strain that is a net acetate producer derived only 28 % butyrate-C from external acetate. Different carbohydrate-derived energy sources affected butyrate formation by mixed human faecal bacteria growing in continuous or batch cultures. The ranking order of butyrate production rates was amylopectin > oat xylan > shredded wheat > inulin > pectin (continuous cultures), and inulin > amylopectin > oat xylan > shredded wheat > pectin (batch cultures). The contribution of external acetate to butyrate formation in these experiments ranged from 56 (pectin) to 90 % (xylan) in continuous cultures, and from 72 to 91 % in the batch cultures. This is consistent with a major role for bacteria related to F. prausnitzii and Roseburia spp. in butyrate formation from a range of substrates that are fermented in the large intestine. Variations in the dominant metabolic type of butyrate producer between individuals or with variations in diet are not ruled out, however, and could influence butyrate supply in the large intestine.

Homogenous Surface Nucleation of Solid Polar Stratospheric Cloud Particles

NASA Technical Reports Server (NTRS)

Tabazadeh, A.; Hamill, P.; Salcedo, D.; Gore, Warren J. (Technical Monitor)

2002-01-01

A general surface nucleation rate theory is presented for the homogeneous freezing of crystalline germs on the surfaces of aqueous particles. While nucleation rates in a standard classical homogeneous freezing rate theory scale with volume, the rates in a surface-based theory scale with surface area. The theory is used to convert volume-based information on laboratory freezing rates (in units of cu cm, seconds) of nitric acid trihydrate (NAT) and nitric acid dihydrate (NAD) aerosols into surface-based values (in units of sq cm, seconds). We show that a surface-based model is capable of reproducing measured nucleation rates of NAT and NAD aerosols from concentrated aqueous HNO3 solutions in the temperature range of 165 to 205 K. Laboratory measured nucleation rates are used to derive free energies for NAT and NAD germ formation in the stratosphere. NAD germ free energies range from about 23 to 26 kcal mole, allowing for fast and efficient homogeneous NAD particle production in the stratosphere. However, NAT germ formation energies are large (greater than 26 kcal mole) enough to prevent efficient NAT particle production in the stratosphere. We show that the atmospheric NAD particle production rates based on the surface rate theory are roughly 2 orders of magnitude larger than those obtained from a standard volume-based rate theory. Atmospheric volume and surface production of NAD particles will nearly cease in the stratosphere when denitrification in the air exceeds 40 and 78%, respectively. We show that a surface-based (volume-based) homogeneous freezing rate theory gives particle production rates, which are (not) consistent with both laboratory and atmospheric data on the nucleation of solid polar stratospheric cloud particles.

Recombination activity associated with thermal donor generation in monocrystalline silicon and effect on the conversion efficiency of heterojunction solar cells

NASA Astrophysics Data System (ADS)

Tomassini, M.; Veirman, J.; Varache, R.; Letty, E.; Dubois, S.; Hu, Y.; Nielsen, Ø.

2016-02-01

The recombination properties of the carrier lifetime-limiting center formed during the generation of oxygen-related thermal donors (so called "old" thermal donors) in n-type Czochralski silicon were determined over a wide range of thermal donors' concentrations. The procedure involved (1) determining the various energy levels associated with dopants with the help of temperature Hall effect measurements, (2) clarifying which energy level limits the carrier lifetime by temperature lifetime spectroscopy, and (3) determining the recombination parameters of the involved defect from room-temperature carrier lifetime curves. Our results support the fact that a deep energy level in the range of 0.2-0.3 eV below the conduction band limits the carrier lifetime. The second family of thermal donors, featuring bistable properties, was tentatively identified as the corresponding defect. From the obtained experimental data, the influence of the defect on the amorphous/crystalline silicon heterojunction solar cell conversion efficiency was simulated. It is observed that for extended donor generation, the carrier lifetime is reduced by orders-of-magnitude, leading to unacceptable losses in photovoltaic conversion efficiency. A key result is that even for samples with thermal donor concentrations of 1015 cm-3—often met in seed portions of commercial ingots—simulations reveal efficiency losses greater than 1% absolute for state-of-the-art cells, in agreement with recent experimental studies from our group. This result indicates to crystal growers the importance to mitigate the formation of thermal donors or to develop cost-effective processes to suppress them at the ingot/wafer scale. This is even more critical as ingot cool-down is likely to be slower for future larger ingots, thus promoting the formation of thermal donors.

Hardware and software systems for the determination of charged particle parameters in low pressure plasmas using impedance-tuned Langmuir probes

NASA Astrophysics Data System (ADS)

Ye, Yuancai; Marcus, R. Kenneth

1997-12-01

A computer-controlled, impedance-tuned Langmuir probe data acquisition system and processing software package have been designed for the diagnostic study of low pressure plasmas. The combination of impedance-tuning and a wide range of applied potentials (± 100 V) provides a versatile system, applicable to a variety of analytical plasmas without significant modification. The automated probe system can be used to produce complete and undistorted current-voltage (i-V) curves with extremely low noise over the wide potential range. Based on these hardware and software systems, it is possible to determine all of the important charged particle parameters in a plasma; electron number density ( ne), ion number density ( ni), electron temperature ( Te), electron energy distribution function (EEDF), and average electron energy (<ɛ>). The complete data acquisition system and evaluation software are described in detail. A LabView (National Instruments Corporation, Austin, TX) application program has been developed for the Apple Macintosh line of microcomputers to control all of the operational aspects of the Langmuir probe experiments. The description here is mainly focused on the design aspects of the acquisition system with the targets of extremely low noise and reduction of the influence of measurement noise in the calculation procedures. This is particularly important in the case of electron energy distribution functions where multiple derivatives are calculated from the obtained i-V curves. A separate C-language data processing program has been developed and is included here to allow the reader to evaluate data obtained with the described hardware, or any i-V data imported in tab separated variable format. Both of the software systems are included on a Macintosh formatted disk for their use in other laboratories desiring these capabilities.

Cell-specific radiosensitization by gold nanoparticles at megavoltage radiation energies.

PubMed

Jain, Suneil; Coulter, Jonathan A; Hounsell, Alan R; Butterworth, Karl T; McMahon, Stephen J; Hyland, Wendy B; Muir, Mark F; Dickson, Glenn R; Prise, Kevin M; Currell, Fred J; O'Sullivan, Joe M; Hirst, David G

2011-02-01

Gold nanoparticles (GNPs) have been shown to cause sensitization with kilovoltage (kV) radiation. Differences in the absorption coefficient between gold and soft tissue, as a function of photon energy, predict that maximum enhancement should occur in the kilovoltage (kV) range, with almost no enhancement at megavoltage (MV) energies. Recent studies have shown that GNPs are not biologically inert, causing oxidative stress and even cell death, suggesting a possible biological mechanism for sensitization. The purpose of this study was to assess GNP radiosensitization at clinically relevant MV X-ray energies. Cellular uptake, intracellular localization, and cytotoxicity of GNPs were assessed in normal L132, prostate cancer DU145, and breast cancer MDA-MB-231 cells. Radiosensitization was measured by clonogenic survival at kV and MV photon energies and MV electron energies. Intracellular DNA double-strand break (DSB) induction and DNA repair were determined and GNP chemosensitization was assessed using the radiomimetic agent bleomycin. GNP uptake occurred in all cell lines and was greatest in MDA-MB-231 cells with nanoparticles accumulating in cytoplasmic lysosomes. In MDA-MB-231 cells, radiation sensitizer enhancement ratios (SERs) of 1.41, 1.29, and 1.16 were achieved using 160 kVp, 6 MV, and 15 MV X-ray energies, respectively. No significant effect was observed in L132 or DU145 cells at kV or MV energies (SER 0.97-1.08). GNP exposure did not increase radiation-induced DSB formation or inhibit DNA repair; however, GNP chemosensitization was observed in MDA-MB-231 cells treated with bleomycin (SER 1.38). We have demonstrated radiosensitization in MDA-MB-231 cells at MV X-ray energies. The sensitization was cell-specific with comparable effects at kV and MV energies, no increase in DSB formation, and GNP chemopotentiation with bleomycin, suggesting a possible biological mechanism of radiosensitization. Copyright © 2011 Elsevier Inc. All rights reserved.

Quantum-Size Dependence of the Energy for Vacancy Formation in Charged Small Metal Clusters. Drop Model

NASA Astrophysics Data System (ADS)

Pogosov, V. V.; Reva, V. I.

2018-04-01

Self-consistent computations of the monovacancy formation energy are performed for Na N , Mg N , and Al N (12 < N ≤ 168) spherical clusters in the drop model for stable jelly. Scenarios of the Schottky vacancy formation and "bubble vacancy blowing" are considered. It is shown that the asymptotic behavior of the size dependences of the energy for the vacancy formation by these two mechanisms is different and the difference between the characteristics of a charged and neutral cluster is entirely determined by the difference between the ionization potentials of clusters and the energies of electron attachment to them.

Estimate of subsurface formation temperature in the Tarim basin, northwest China

NASA Astrophysics Data System (ADS)

Liu, Shaowen; Lei, Xiao; Feng, Changge; Hao, Chunyan

2015-04-01

Subsurface formation temperature in the Tarim basin, the largest sedimentary basin in China, is significant for its hydrocarbon generation, preservation and geothermal energy potential assessment, but till now is not well understood, due to poor data coverage and a lack of highly accurate temperature data. Here, we combined recently acquired steady-state temperature logging data, drill stem test temperature data and measured rock thermal properties, to investigate the geothermal regime, and estimate the formation temperature at specific depths in the range 1000~5000 m in this basin. Results show that the heat flow of the Tarim basin ranges between 26.2 and 66.1 mW/m2, with a mean of 42.5±7.6 mW/m2; geothermal gradient at the depth of 3000 m varies from 14.9 to 30.2 °C/km, with a mean of 20.7±2.9 °C/km. Formation temperature at the depth of 1000 m is estimated to be between 29 °C and 41°C, with a mean of 35°C; whilst the temperature at 2000 m ranges from 46~71°C with an average of 59°C; 63~100°C is for that at the depth of 3000 m, and the mean is 82°C; the temperature at 4000 m varies from 80 to 130°C, with a mean of 105°C; 97~160°C is for the temperature at 5000 m depth. In addition, the general pattern of the subsurface formation temperatures at different depths is basically similar and is characterized by high temperatures in the uplift areas and low temperatures in the sags. Basement structure and lateral variations in thermal properties account for this pattern of the geo-temperature field in the Tarim basin.

Ionic Conductivity of TlBr1-xIx(x = 0, 0.2, 1): Candidate Gamma Ray Detector

NASA Astrophysics Data System (ADS)

Bishop, S. R.; Ciampi, G.; Lee, C. D.; Kuhn, M.; Tuller, H. L.; Higgins, W.; Shah, K. S.

2012-10-01

The ionic conductivity of TlBr, TlI and their solid solutions, candidates for high energy radiation detection, was examined using impedance spectroscopy. The orthorhombic to cubic phase change in TlI was observed via a steep change in conductivity with increasing temperature, whereas the TlBr-TlI solid solution was cubic throughout the measured temperature range, in agreement with the literature. The intrinsic conductivity of the cubic phase of each material showed nearly identical behavior, indicating that I substitution for Br has little to no effect on the combined defect formation and transport parameters in the studied range. Additionally, optical transmission was correlated with I concentration.

High-temperature mass spectrometric study of the vaporization processes and thermodynamic properties of melts in the PbO-B2O3-SiO2 system.

PubMed

Stolyarova, V L; Lopatin, S I; Shilov, A L; Shugurov, S M

2013-07-15

The unique properties of the PbO-B2O3-SiO2 system, especially its extensive range of glass-forming compositions, make it valuable for various practical applications. The thermodynamic properties and vaporization of PbO-B2O3-SiO2 melts are not well established so far and the data obtained on these will be useful for optimization of technology and thermodynamic modeling of glasses. High-temperature Knudsen effusion mass spectrometry was used to study vaporization processes and to determine the partial pressures of components of the PbO-B2O3-SiO2 melts. Measurements were performed with a MS-1301 mass spectrometer. Vaporization was carried out using two quartz effusion cells containing the sample under study and pure PbO (reference substance). Ions were produced by electron ionization at an energy of 25 eV. To facilitate interpretation of the mass spectra, the appearance energies of ions were also measured. Pb, PbO and O2 were found to be the main vapor species over the samples studied at 1100 K. The PbO activities as a function of the composition of the system were derived from the measured PbO partial pressures. The B2O3 and SiO2 activities, the Gibbs energy of formation, the excess Gibbs energy of formation and mass losses in the samples studied were calculated. Partial pressures of the vapor species over PbO-B2O3-SiO2 melts were measured at 1100 K in the wide range of compositions using the Knudsen mass spectrometric method. The data enabled the PbO, B2O3, and SiO2 activities in these melts to be derived and provided evidence of their negative deviations from ideal behavior. Copyright © 2013 John Wiley & Sons, Ltd.

Alcohol molecules adsorption on graphane nanosheets - A first-principles investigation

NASA Astrophysics Data System (ADS)

Nagarajan, V.; Chandiramouli, R.

2018-05-01

The geometric structure, electronic and adsorption properties of methanol, ethanol and 1-propanol molecules on hydrogenated graphene (graphane) were investigated using first-principles calculations. The stability of graphane base material is confirmed using formation energy and phonon band structures. The adsorption of alcohol molecules on bare graphane and hydrogen vacant graphane nanosheet is found to be prominent and the selectivity of alcohol molecules can be achieved using bare or hydrogen vacant graphane nanosheet. Moreover, the interaction of alcohol molecules on bare and hydrogen vacant graphane nanosheets is studied using the adsorption energy, energy band gap variation, Bader charge transfer and average energy band gap variation. The adsorption energy ranges from -0.149 to -0.383 eV upon alcohol adsorption. The energy gap varies from 4.71 to 2.62 eV for bare graphane and from 4.02 to 3.60 eV for hydrogen vacant graphane nanosheets upon adsorption of alcohol molecules. The adsorption properties of alcohol molecules provide useful information for the possible application of graphane nanosheet as a base material for the detection of alcohol molecules.

Simulation of Thermal Neutron Transport Processes Directly from the Evaluated Nuclear Data Files

NASA Astrophysics Data System (ADS)

Androsenko, P. A.; Malkov, M. R.

The main idea of the method proposed in this paper is to directly extract thetrequired information for Monte-Carlo calculations from nuclear data files. The met od being developed allows to directly utilize the data obtained from libraries and seehs to be the most accurate technique. Direct simulation of neutron scattering in themmal energy range using file 7 ENDF-6 format in terms of code system BRAND has beer achieved. Simulation algorithms have been verified using the criterion x2

High performance supercapacitors based on highly conductive nitrogen-doped graphene sheets.

PubMed

Qiu, Yongcai; Zhang, Xinfeng; Yang, Shihe

2011-07-21

Thermal nitridation of reduced graphene oxide sheets yields highly conductive (∼1000-3000 S m(-1)) N-doped graphene sheets, as a result of the restoration of the graphene network by the formation of C-N bonded groups and N-doping. Even without carbon additives, supercapacitors made of the N-doped graphene electrodes can deliver remarkable energy and power when operated at higher voltages, in the range of 0-4 V. This journal is © the Owner Societies 2011

Laser absorption waves in metallic capillaries

NASA Astrophysics Data System (ADS)

Anisimov, V. N.; Arutiunian, R. V.; Bol'Shov, L. A.; Kanevskii, M. F.; Kondrashov, V. V.

1987-07-01

The propagation of laser absorption waves in metallic capillaries was studied experimentally and numerically during pulsed exposure to CO2 laser radiation. The dependence of the plasma front propagation rate on the initial air pressure in the capillary is determined. In a broad range of parameters, the formation time of the optically opaque plasma layer is governed by the total laser pulse energy from the beginning of the exposure to the instant screening appears, and is weakly dependent on the pulse shape and gas pressure.

IUE observations of symbiotic stars

NASA Technical Reports Server (NTRS)

Sahade, J.; Brandi, E.

1981-01-01

The IUE observations suggest that the symbiotic stars can be placed in two broad groups. One of the groups is characterized by strong, narrow emissions arising from a wide range of excitation energies, while the other one typically shows a strong continuum with absorption lines and very few or no emissions at all. Both broad groups appear to suggest that these are binary systems and that they probably differ in the characteristics and extent of the chromosphere-corona formation that is present in the system.

Formate: an Energy Storage and Transport Bridge between Carbon Dioxide and a Formate Fuel Cell in a Single Device.

PubMed

Vo, Tracy; Purohit, Krutarth; Nguyen, Christopher; Biggs, Brenna; Mayoral, Salvador; Haan, John L

2015-11-01

We demonstrate the first device to our knowledge that uses a solar panel to power the electrochemical reduction of dissolved carbon dioxide (carbonate) into formate that is then used in the same device to operate a direct formate fuel cell (DFFC). The electrochemical reduction of carbonate is carried out on a Sn electrode in a reservoir that maintains a constant carbon balance between carbonate and formate. The electron-rich formate species is converted by the DFFC into electrical energy through electron release. The product of DFFC operation is the electron-deficient carbonate species that diffuses back to the reservoir bulk. It is possible to continuously charge the device using alternative energy (e.g., solar) to convert carbonate to formate for on-demand use in the DFFC; the intermittent nature of alternative energy makes this an attractive design. In this work, we demonstrate a proof-of-concept device that performs reduction of carbonate, storage of formate, and operation of a DFFC. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A computational study of dimers and trimers of nitrosyl hydride: Blue shift of NH bonds that are involved in H-bond and orthogonal interactions

NASA Astrophysics Data System (ADS)

Solimannejad, Mohammad; Massahi, Shokofeh; Alkorta, Ibon

2009-07-01

Ab initio calculations at MP2/aug-cc-pVTZ level were used to analyze the interactions between nitrosyl hydride (HNO) dimers and trimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Nine different structures have been obtained for the trimers. Three types of interactions are observed, NH⋯N and NH⋯O hydrogen bonds and orthogonal interaction between the lone pair of the oxygen with the electron-deficient region of the nitrogen atom. Stabilization energies of dimers and trimers including BSSE and ZPE are in the range 4-8 kJ mol -1 and 12-19 kJ mol -1, respectively. Blue shift of NH bond upon complex formation in the ranges between 30-80 and 14,114 cm -1 is predicted for dimers and trimers, respectively.

LSE investigation of the thermal effect on band gap energy and thermodynamic parameters of BInGaAs/GaAs Single Quantum Well

NASA Astrophysics Data System (ADS)

Hidouri, T.; Saidi, F.; Maaref, H.; Rodriguez, Ph.; Auvray, L.

2016-12-01

In this paper, we report on the experimental and theoretical study of BInGaAs/GaAs Single Quantum Well elaborated by Metal Organic Chemical Vapor Deposition (MOCVD). We carried out the photoluminescence (PL) peak energy temperature-dependence over a temperature range of 10-300 K. It shows the S-shaped behavior as a result of a competition process between localized and delocalized states. We simulate the peak evolution by the empirical model and modified models. The first one is limited at high PL temperature. For the second one, a correction due to the thermal redistribution based on the Localized State Ensemble model (LSE). The new fit gives a good agreement between theoretical and experimental data in the entire temperature range. Furthermore, we have investigated an approximate analytical expressions and interpretation for the entropy and enthalpy of formation of electron-hole pairs in quaternary BInGaAs/GaAs SQW.

Application of hybrid supercapacitor using granule Li4Ti5O12/activated carbon with variation of current density

NASA Astrophysics Data System (ADS)

Lee, Byung-Gwan; Lee, Seung-Hwan

2017-03-01

We report the electrochemical performance of asymmetric hybrid supercapacitors composed of granule Li4Ti5O12 as an anode and activated carbon as a cathode with different current densities. It is demonstrated that the hybrid supercapacitors show good initial discharge capacities were ranged from 39.8 to 46.4 F g-1 in the current densities range of 0.3-1 A g-1. The performance degradation is proportional to the current density due to quick gassing, resulting from H2O and HF formation. In particular, the hybrid supercapacitors show the pretty good cycling stability of 97.4%, even at the high current density of 0.8 A g-1, which are among most important performance in the real application for energy storage devices. Therefore, we believe that hybrid supercapacitors using granule Li4Ti5O12/activated carbon are eligible for the promising next generation energy devices.

Computational and biochemical characterization of two partially overlapping interfaces and multiple weak-affinity K-Ras dimers

NASA Astrophysics Data System (ADS)

Prakash, Priyanka; Sayyed-Ahmad, Abdallah; Cho, Kwang-Jin; Dolino, Drew M.; Chen, Wei; Li, Hongyang; Grant, Barry J.; Hancock, John F.; Gorfe, Alemayehu A.

2017-01-01

Recent studies found that membrane-bound K-Ras dimers are important for biological function. However, the structure and thermodynamic stability of these complexes remained unknown because they are hard to probe by conventional approaches. Combining data from a wide range of computational and experimental approaches, here we describe the structure, dynamics, energetics and mechanism of assembly of multiple K-Ras dimers. Utilizing a range of techniques for the detection of reactive surfaces, protein-protein docking and molecular simulations, we found that two largely polar and partially overlapping surfaces underlie the formation of multiple K-Ras dimers. For validation we used mutagenesis, electron microscopy and biochemical assays under non-denaturing conditions. We show that partial disruption of a predicted interface through charge reversal mutation of apposed residues reduces oligomerization while introduction of cysteines at these positions enhanced dimerization likely through the formation of an intermolecular disulfide bond. Free energy calculations indicated that K-Ras dimerization involves direct but weak protein-protein interactions in solution, consistent with the notion that dimerization is facilitated by membrane binding. Taken together, our atomically detailed analyses provide unique mechanistic insights into K-Ras dimer formation and membrane organization as well as the conformational fluctuations and equilibrium thermodynamics underlying these processes.

A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds.

PubMed

Wang, Changwei; Danovich, David; Shaik, Sason; Mo, Yirong

2017-04-11

Typical hydrogen and halogen bonds exhibit red-shifts of their vibrational frequencies upon the formation of hydrogen and halogen bonding complexes (denoted as D···Y-A, Y = H and X). The finding of blue-shifts in certain complexes is of significant interest, which has led to numerous studies of the origins of the phenomenon. Because charge transfer mixing (i.e., hyperconjugation in bonding systems) has been regarded as one of the key forces, it would be illuminating to compare the structures and vibrational frequencies in bonding complexes with the charge transfer effect "turned on" and "turned off". Turning off the charge transfer mixing can be achieved by employing the block-localized wave function (BLW) method, which is an ab initio valence bond (VB) method. Further, with the BLW method, the overall stability gained in the formation of a complex can be analyzed in terms of a few physically meaningful terms. Thus, the BLW method provides a unified and physically lucid way to explore the nature of red- and blue-shifting phenomena in both hydrogen and halogen bonding complexes. In this study, a direct correlation between the total stability and the variation of the Y-A bond length is established based on our BLW computations, and the consistent roles of all energy components are clarified. The n(D) → σ*(Y-A) electron transfer stretches the Y-A bond, while the polarization due to the approach of interacting moieties reduces the HOMO-LUMO gap and results in a stronger orbital mixing within the YA monomer. As a consequence, both the charge transfer and polarization stabilize bonding systems with the Y-A bond stretched and red-shift the vibrational frequency of the Y-A bond. Notably, the energy of the frozen wave function is the only energy component which prefers the shrinking of the Y-A bond and thus is responsible for the associated blue-shifting. The total variations of the Y-A bond length and the corresponding stretching vibrational frequency are thus determined by the competition between the frozen-energy term and the sum of polarization and charge transfer energy terms. Because the frozen energy is composed of electrostatic and Pauli exchange interactions and frequency shifting is a long-range phenomenon, we conclude that long-range electrostatic interaction is the driving force behind the frozen energy term.

Onset of ice VII phase during ps laser pulse propagation through liquid water

NASA Astrophysics Data System (ADS)

Kumar, V. Rakesh; Kiran, P. Prem

2017-01-01

Water dominantly present in liquid state on earth gets transformed to crystalline polymorphs under different dynamic loading conditions. Out of different crystalline phases discovered till date, ice VII is observed to be stable over wide pressure (2-63 GPa) and temperature (>273 K) ranges. The formation of ice VII crystalline structure has been vastly reported during high pressure static compression using diamond anvil cell and propagation of high energy (>50 mJ/pulse) nanosecond laser pulse induced dynamic high pressures through liquid water. We present the onset of ice VII phase at low threshold of 2 mJ/pulse during 30 ps (532 nm, 10 Hz) laser pulse induced shock propagating through liquid water. Role of input pulse energy on the evolution of Stoke's and anti-Stoke's Raman shift of the dominant A1g mode of ice VII, filamentation, free-electrons, plasma shielding is presented. The H-bond network rearrangement, electron ion energy transfer time coinciding with the excitation pulse duration supported by the filamentation and plasma shielding of the ps laser pulses reduced the threshold of ice VII structure formation. Filamentation and the plasma shielding have shown the localized creation and sustenance of ice VII structure in liquid water over 3 mm length and 50 μm area of cross-section.

Generation of shock waves and formation of craters in a solid material irradiated by a short laser pulse

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

Gus'kov, Sergei Yu; Borodziuk, S; Kasperczuk, A

2004-11-30

The results of investigations are presented which are concerned with laser radiation absorption in a target, the plasma state of its ablated material, the energy transfer to the solid target material, the characteristics of the shock wave and craters on the target surface. The investigation involved irradiation of a planar target by a subnanosecond plasma-producing laser pulse. The experiments were carried out with massive aluminium targets using the PALS iodine laser, whose pulse duration (0.4 ns) was much shorter than the shock wave attenuation and on-target crater formation times (50-200 ns). The investigations were conducted for a laser radiation energymore » of 100 J at two wavelengths of 0.438 and 1.315 {mu}m. For a given pulse energy, the irradiation intensity was varied in a broad range (10{sup 13}-10{sup 16} W cm{sup -2}) by varying the radius of the laser beam. The efficiency of laser radiation-to-shock energy transfer was determined as a function of the intensity and wavelength of laser radiation; also determined were the characteristics of the plasma plume and the shock wave propagating in the solid target, including the experimental conditions under which two-dimensional effects are highly significant. (invited paper)« less

The Mechanism for the Energy Buildup Driving Solar Eruptive Events

NASA Astrophysics Data System (ADS)

Knizhnik, K. J.; Antiochos, S. K.; DeVore, C. R.; Wyper, P. F.

2017-12-01

The underlying origin of solar eruptive events (SEEs), ranging from giant coronal mass ejections to small coronal-hole jets, is that the lowest-lying magnetic flux in the Sun’s corona undergoes continual buildup of stress and free energy. This magnetic stress has long been observed as the phenomenon of “filament channels:” strongly sheared magnetic field localized around photospheric polarity inversion lines. However, the mechanism for the stress buildup—the formation of filament channels—is still debated. We present magnetohydrodynamic simulations of a coronal volume that is driven by transient, cellular boundary flows designed to model the processes by which the photosphere drives the corona. The key feature of our simulations is that they accurately preserve magnetic helicity, the topological quantity that is conserved even in the presence of ubiquitous magnetic reconnection. Although small-scale random stress is injected everywhere at the photosphere, driving stochastic reconnection throughout the corona, the net result of the magnetic evolution is a coherent shearing of the lowest-lying field lines. This highly counterintuitive result—magnetic stress builds up locally rather than spreading out to attain a minimum energy state—explains the formation of filament channels and is the fundamental mechanism underlying SEEs. Furthermore, this process is likely to be relevant to other astrophysical and laboratory plasmas.

Moist Thermodynamics of Tropical Cyclone Formation and Intensification in High-Resolution Climate Models

NASA Astrophysics Data System (ADS)

Wing, A. A.; Camargo, S. J.; Sobel, A. H.; Kim, D.; Moon, Y.; Bosilovich, M. G.; Murakami, H.; Reed, K. A.; Vecchi, G. A.; Wehner, M. F.; Zarzycki, C. M.; Zhao, M.

2017-12-01

In recent years, climate models have improved such that high-resolution simulations are able to reproduce the climatology of tropical cyclone activity with some fidelity and show some skill in seasonal forecasting. However, biases remain in many models, motivating a better understanding of what factors control the representation of tropical cyclone activity in climate models. We explore tropical cyclogenesis and intensification processes in six high-resolution climate models from NOAA/GFDL, NCAR, and NASA, including both coupled and uncoupled configurations. Our analysis framework focuses on how convection, moisture, clouds and related processes are coupled and employs budgets of column moist static energy and the spatial variance of column moist static energy. The latter allows us to quantify the different feedback processes responsible for the amplification of moist static energy anomalies associated with the organization of convection and cyclogenesis, including surface flux feedbacks and cloud-radiative feedbacks. We track the formation and evolution of tropical cyclones in the climate model simulations and apply our analysis along the individual tracks and composited over many tropical cyclones. We use two methods of compositing: a composite over all TC track points in a given intensity range, and a composite relative to the time of lifetime maximum intensity for each storm (at the same stage in the TC life cycle).

Response of CR-39 to 0.9-2.5 MeV protons for KOH and NaOH etching solutions

NASA Astrophysics Data System (ADS)

Bahrami, F.; Mianji, F.; Faghihi, R.; Taheri, M.; Ansarinejad, A.

2016-03-01

In some circumstances passive detecting methods are the only or preferable measuring approaches. For instance, defining particles' energy profile inside the objects being irradiated with heavy ions and measuring fluence of neutrons or heavy particles in space missions are the cases covered by these methods. In this paper the ability of polyallyl diglycol carbonate (PADC) track detector (commercially known as CR-39) for passive spectrometry of proton particles is studied. Furthermore, the effect of KOH and NaOH as commonly used chemical etching solutions on the response of the detector is investigated. The experiments were carried out with protons in the energy range of 0.94-2.5 MeV generated by a Van de Graaff accelerator. Then, the exposed track dosimeters were etched in the two aforementioned etchants through similar procedure with the same normality of 6.25 N and the same temperature of 85 °C. Formation of the tracks was precisely investigated and the track diameters were recorded following every etching step for each solution using a multistage etching process. The results showed that the proposed method can be efficiently used for the spectrometry of protons over a wider dynamic range and with a reasonable accuracy. Moreover, NaOH and KOH outperformed each other over different regions of the proton energy range. The detection efficiency of both etchants was approximately 100%.

Periodic Anderson model with correlated conduction electrons: Variational and exact diagonalization study

NASA Astrophysics Data System (ADS)

Hagymási, I.; Itai, K.; Sólyom, J.

2012-06-01

We investigate an extended version of the periodic Anderson model (the so-called periodic Anderson-Hubbard model) with the aim to understand the role of interaction between conduction electrons in the formation of the heavy-fermion and mixed-valence states. Two methods are used: (i) variational calculation with the Gutzwiller wave function optimizing numerically the ground-state energy and (ii) exact diagonalization of the Hamiltonian for short chains. The f-level occupancy and the renormalization factor of the quasiparticles are calculated as a function of the energy of the f orbital for a wide range of the interaction parameters. The results obtained by the two methods are in reasonably good agreement for the periodic Anderson model. The agreement is maintained even when the interaction between band electrons, Ud, is taken into account, except for the half-filled case. This discrepancy can be explained by the difference between the physics of the one- and higher-dimensional models. We find that this interaction shifts and widens the energy range of the bare f level, where heavy-fermion behavior can be observed. For large-enough Ud this range may lie even above the bare conduction band. The Gutzwiller method indicates a robust transition from Kondo insulator to Mott insulator in the half-filled model, while Ud enhances the quasiparticle mass when the filling is close to half filling.

Halite depositional facies in a solar salt pond: A key to interpreting physical energy and water depth in ancient deposits?

NASA Astrophysics Data System (ADS)

Robertson Handford, C.

1990-08-01

Subaqueous deposits of aragonite, gypsum, and halite are accumulating in shallow solar salt ponds constructed in the Pekelmeer, a sea-level sauna on Bonaire, Netherlands Antilles. Several halite facies are deposited in the crystallizer ponds in response to differences in water depth and wave energy. Cumulate halite, which originates as floating rafts, is present only along the protected, upwind margins of ponds where low-energy conditions foster their formation and preservation. Cornet crystals with peculiar mushroom- and mortarboard-shaped caps precipitate in centimetre-deep brine sheets within a couple of metres of the upwind or low-energy margins. Downwind from these margins, cornet and chevron halite precipitate on the pond floors in water depths ranging from a few centimetres to ˜60 cm. Halite pisoids with radial-concentric structure are precipitated in the swash zone along downwind high-energy shorelines where they form pebbly beaches. This study suggests that primary halite facies are energy and/or depth dependent and that some primary features, if preserved in ancient halite deposits, can be used to infer physical energy conditions, subenvironments such as low- to high-energy shorelines, and extremely shallow water depths in ancient evaporite basins.

Characterization of Downstream Ion Energy Distributions From a High Current Hollow Cathode in a Ring Cusp Discharge Chamber

NASA Technical Reports Server (NTRS)

Foster, John E.; Patterson, Michael J.

2003-01-01

The presence of energetic ions produced by a hollow cathodes operating at high emission currents (greater than 10 Angstroms) has been documented in the literature. As part of an ongoing effort to uncover the underlying physics of the formation of these ions, ion efflux from a high current hollow cathode operating in an ion thruster discharge chamber was investigated. Using a spherical sector electrostatic energy analyzer located downstream of the discharge cathode, the ion energy distribution over a 0 to 60 eV energy range was measured. The sensitivity of the ion energy distribution function to zenith angle was also assessed at 3 different positions: 0, 15, and 25 degrees. The measurements suggest that the majority of the ion current at the measuring point falls into the analyzer with an energy approximately equal to the discharge voltage. The ion distribution, however, was found to be quite broad. The high energy tail of the distribution function tended to grow with increasing discharge current. Sensitivity of the profiles to flow rate at fixed discharge current was also investigated. A simple model is presented that provides a potential mechanism for the production of ions with energies above the discharge voltage.

Investigation of Bearing Axial Cracking: Benchtop and Full-Scale Test Results

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

Keller, Jonathan A.; Gould, Benjamin; Greco, Aaron

2017-08-16

The most common failure mode in wind turbine gearboxes is axial cracking in intermediate and high-speed-stage bearings, also commonly called white-etching cracks (WECs). Although these types of cracks have been reported for over a decade, the conditions leading to WECs, the process by which this failure culminates, and the reasons for their apparent prevalence in wind turbine gearboxes are all highly debated. This paper summarizes the state of a multipronged research effort to examine the causes of WECs in wind turbine gearbox bearings. Recent efforts have recreated WECs on a benchtop test rig in highly loaded sliding conditions, wherein itmore » was found that the formation of a dark etching microstructure precedes the formation of a crack, and a crack precedes the formation of white-etching microstructure. A cumulative frictional sliding energy criterion has been postulated to predict the presence of WECs. Bearing loads have also been measured and predicted in steady state and transient drivetrain operations in dynamometer testing. In addition, both loads and sliding at full scale will be measured in planned uptower drivetrain testing. If the cumulative frictional sliding energy is the dominant mechanism that causes WECs, understanding the amount of frictional sliding energy that wind turbine bearings are subjected to in typical operations is the next step in the investigation. If highly loaded sliding conditions are found uptower, similar to the examined benchtop levels, appropriate mitigation solutions can be examined, ranging from new bearing coatings and improved lubricants to changes in gearbox designs and turbine operations.« less

Prediction of protein-protein interaction sites using electrostatic desolvation profiles.

PubMed

Fiorucci, Sébastien; Zacharias, Martin

2010-05-19

Protein-protein complex formation involves removal of water from the interface region. Surface regions with a small free energy penalty for water removal or desolvation may correspond to preferred interaction sites. A method to calculate the electrostatic free energy of placing a neutral low-dielectric probe at various protein surface positions has been designed and applied to characterize putative interaction sites. Based on solutions of the finite-difference Poisson equation, this method also includes long-range electrostatic contributions and the protein solvent boundary shape in contrast to accessible-surface-area-based solvation energies. Calculations on a large set of proteins indicate that in many cases (>90%), the known binding site overlaps with one of the six regions of lowest electrostatic desolvation penalty (overlap with the lowest desolvation region for 48% of proteins). Since the onset of electrostatic desolvation occurs even before direct protein-protein contact formation, it may help guide proteins toward the binding region in the final stage of complex formation. It is interesting that the probe desolvation properties associated with residue types were found to depend to some degree on whether the residue was outside of or part of a binding site. The probe desolvation penalty was on average smaller if the residue was part of a binding site compared to other surface locations. Applications to several antigen-antibody complexes demonstrated that the approach might be useful not only to predict protein interaction sites in general but to map potential antigenic epitopes on protein surfaces. Copyright (c) 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Nanopatterning dynamics on Si(100) during oblique 40-keV Ar+ erosion with metal codeposition: Morphological and compositional correlation

NASA Astrophysics Data System (ADS)

Redondo-Cubero, A.; Gago, R.; Palomares, F. J.; Mücklich, A.; Vinnichenko, M.; Vázquez, L.

2012-08-01

The formation and dynamics of nanopatterns produced on Si(100) surfaces by 40-keV Ar+ oblique (α = 60°) bombardment with concurrent Fe codeposition have been studied. Morphological and chemical analysis has been performed by ex situ atomic force microscopy, Rutherford backscattering spectrometry, x-ray photoelectron spectroscopy, and scanning and transmission electron microscopies. During irradiation, Fe atoms incorporated into the target surface react with Si to form silicides, a process enhanced at this medium-ion energy range. The silicides segregate at the nanoscale from the early irradiation stages. As the irradiation proceeds, a ripple pattern is formed without any correlation with silicide segregation. From the comparison with the pattern dynamics reported previously for metal-free conditions, it is demonstrated that the metal incorporation alters both the pattern dynamics and the morphology. Although the pattern formation and dynamics are delayed for decreasing metal content, once ripples emerge, the same qualitative pattern of morphological evolution is observed for different metal content, resulting in an asymptotic saw-tooth-like facetted surface pattern. Despite the medium ion energy employed, the nanopatterning process with concurrent Fe deposition can be explained by those mechanisms proposed for low-ion energy irradiations such as shadowing, height fluctuations, silicide formation and segregation, ensuing composition dependent sputter rate, and ion sculpting effects. In particular, the interplay between the ion irradiation and metal flux geometries, differences in sputtering rates, and the surface pattern morphology produces a dynamic compositional patterning correlated with the evolving morphological one.

Molecular cell biology and physiology of solute transport

PubMed Central

Caplan, Michael J.; Seo-Mayer, Patricia; Zhang, Li

2010-01-01

Purpose of review An enormous body of research has been focused on exploring the mechanisms through which epithelial cells establish their characteristic polarity. It is clear that under normal circumstances cell–cell contacts mediated by the calcium-dependent adhesion proteins of the intercellular adhesion junctions are required to initiate complete polarization. Furthermore, formation of the tight, or occluding, junctions that limit paracellular permeability has long been thought to help to establish polarity by preventing the diffusion of membrane proteins between the two plasmalemmal domains. This review will discuss several selected kinases and protein complexes and highlight their relevance to transporting epithelial cell polarization. Recent findings Recent work has shed new light on the roles of junctional complexes in establishing and maintaining epithelial cell polarity. In addition, work from several laboratories, suggests that the formation of these junctions is tied to processes that regulate cellular energy metabolism. Summary Junctional complexes and energy sensing kinases constitute a novel class of machinery whose capacity to generate and modulate epithelial cell polarity is likely to have wide ranging and important physiological ramifications. PMID:18695392

Density functional study of carbon vacancies in titanium carbide

NASA Astrophysics Data System (ADS)

Råsander, Mikael; Hugosson, Håkan W.; Delin, Anna

2018-01-01

It is well established that TiC contains carbon vacancies not only in carbon-deficient environments but also in carbon-rich environments. We have performed density functional calculations of the vacancy formation energy in TiC for C- as well as Ti-rich conditions using several different approximations to the exchange-correlation functional, and also carefully considering the nature and thermodynamics of the carbon reference state, as well as the effect of varying growth conditions. We find that the formation of carbon vacancies is clearly favorable under Ti-rich conditions, whereas it is slightly energetically unfavorable under C-rich conditions. Furthermore, we find that the relaxations of the atoms close to the vacancy site are rather long-ranged, and that these relaxations contribute significantly to the stabilization of the vacancy. Since carbon vacancies in TiC are also experimentally observed in carbon-rich environments, we conclude that kinetics may play an important role. This conclusion is consistent with the experimentally observed high activation energies and sluggish diffusion of vacancies in TiC, effectively causing a freezing in of the vacancies.

Evolution and Control of 2219 Aluminum Microstructural Features Through Electron Beam Freeform Fabrication

NASA Technical Reports Server (NTRS)

Taminger, Karen M.; Hafley, Robert A.; Domack, Marcia S.

2006-01-01

The layer-additive nature of the electron beam freeform fabrication (EBF3) process results in a tortuous thermal path producing complex microstructures including: small homogeneous equiaxed grains; dendritic growth contained within larger grains; and/or pervasive dendritic formation in the interpass regions of the deposits. Several process control variables contribute to the formation of these different microstructures, including translation speed, wire feed rate, beam current and accelerating voltage. In electron beam processing, higher accelerating voltages embed the energy deeper below the surface of the substrate. Two EBF3 systems have been established at NASA Langley, one with a low-voltage (10-30kV) and the other a high-voltage (30-60 kV) electron beam gun. Aluminum alloy 2219 was processed over a range of different variables to explore the design space and correlate the resultant microstructures with the processing parameters. This report is specifically exploring the impact of accelerating voltage. Of particular interest is correlating energy to the resultant material characteristics to determine the potential of achieving microstructural control through precise management of the heat flux and cooling rates during deposition.

Structural and optical properties of the ZnS/GaSe heterojunctions

NASA Astrophysics Data System (ADS)

Alharbi, S. R.; Abdallaha, Maisam M. A.; Qasrawi, A. F.

2017-11-01

In the current work, the ZnS/GaSe thin film heterojunction interfaces are experimentally designed and characterized by means of x-ray diffraction, scanning electron microscopy, energy dispersion spectroscopy and optical spectroscopy techniques. The heterojunction is observed to exhibit physical nature of formation with an induced crystallization of GaSe by the ZnS substrate. For this heterojunction, the hot probe technique suggested the formation of a p-ZnS/n-GaSe interface. In addition, the designed energy band diagram of the heterojunction which was actualized with the help of the optical spectrophotometric data analysis revealed a respective conduction and valence band offsets of 0.67 and 0.73 eV. On the other hand, the dielectric dispersion analysis and modeling which was studied in the frequency range of 270-1000 THz, have shown that the interfacing of the ZnS with GaSe strongly affects the properties of ZnS as it reduces the number of free carriers, shifts down the plasmon frequency, increases the charge carrier scattering time and results in higher values of drift mobility at Terahertz frequencies.

Magnetized Collisionless Shock Studies Using High Velocity Plasmoids

NASA Astrophysics Data System (ADS)

Weber, Thomas; Intrator, T.

2013-04-01

Magnetized collisionless shocks are ubiquitous throughout the cosmos and are observed to accelerate particles to relativistic velocities, amplify magnetic fields, transport energy, and create non-thermal distributions. They exhibit transitional scale lengths much shorter than the collisional mean free path and are mediated by collective interactions rather than Coulomb collisions. The Magnetized Shock Experiment (MSX) leverages advances in Field Reversed Configuration (FRC) plasmoid formation and acceleration to produce highly supersonic and super-Alfvénic supercritical shocks with pre-existing magnetic field at perpendicular, parallel or oblique angles to the direction of propagation. Adjustable shock speed, density, and magnetic field provide unique access to a range of parameter space relevant to a variety of naturally occurring shocks. This effort examines experimentally, analytically, and numerically the physics of collisionless shock formation, structure, and kinetic effects in a laboratory setting and draw comparisons between experimental data and astronomical observations. Supported by DOE Office of Fusion Energy Sciences and National Nuclear Security Administration under LANS contract DE-AC52-06NA25369 Approved for Public Release: LA-UR-12-22886

Sorption of organic molecules on surfaces of a microporous polymer adsorbent modified with different quantities of uracil

NASA Astrophysics Data System (ADS)

Gus'kov, V. Yu.; Ganieva, A. G.; Kudasheva, F. Kh.

2016-11-01

The sorption of organic molecules on the surfaces of a number of adsorbents based on a microporous copolymer of styrene and divinylbenzene modified with different quantities of uracil is studied by means of inverse gas chromatography at infinite dilution. Samples containing 10-6, 10-5, 10-4, 10-3, 10-2, and 0.5 × 10‒1 weight parts of uracil (the pC of uracil ranges from 1.3 to 6) are studied. The contributions from different intermolecular interactions to the Helmholtz energy of sorption are calculated via the linear free energy relationship. It is found that as the concentration of uracil on the surface of the polymer adsorbent grows, the contributions from different intermolecular interactions and the conventional polarity of the surface have a bend at pC = 3, due probably to the formation of a supramolecular structure of uracil. Based on the obtained results, it is concluded that the formation of the supramolecular structure of uracil on the surface of the polymer adsorbent starts when pC < 3.

Optical, electrical, thermal properties of cadmium chloride doped PVA – PVP blend

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

Baraker, Basavarajeshwari M.; Hammannavar, Preeti B.; Lobo, Blaise, E-mail: blaise.lobo@gmail.com

2015-06-24

Films of polyvinylalcohol (PVA) – polyvinylpyrrolidone (PVP) blend doped with Cadmium Chloride (CdCl{sub 2}) in the doping range 1 wt% to 40 wt% were prepared by solution casting technique. These films were characterized using optical/UV-Vis- NIR spectroscopy, Differential Scanning Calorimetry (DSC) and DC electrical measurements. The UV-Visible spectra were quantitatively analyzed to yield the optical parameters. The UV-Visible Spectra show intermediate absorption bands (before the final absorption edge) due to formation of energy bands in the forbidden gap of PVA-PVP. There is a prominent absorption band at 2.9 eV, from 0.5 wt% up to 1.8 wt% doping level (DL) causedmore » by the dopant (CdCl{sub 2}). The DC electrical studies showed an increase in activation energy from 2.8 eV at 0.5 wt% DL up to 3.5 eV at 4.4 wt% DL, reaching a low of 2.4 eV at 11.2 wt% DL. DSC scans show evidence of formation of chain fragments, at doping levels beyond 8 wt%.« less

Paper-based solid-phase multiplexed nucleic acid hybridization assay with tunable dynamic range using immobilized quantum dots as donors in fluorescence resonance energy transfer.

PubMed

Noor, M Omair; Krull, Ulrich J

2013-08-06

A multiplexed solid-phase nucleic acid hybridization assay on a paper-based platform is presented using multicolor immobilized quantum dots (QDs) as donors in fluorescence resonance energy transfer (FRET). The surface of paper was modified with imidazole groups to immobilize two types of QD-probe oligonucleotide conjugates that were assembled in solution. Green-emitting QDs (gQDs) and red-emitting QDs (rQDs) served as donors with Cy3 and Alexa Fluor 647 (A647) acceptors. The gQD/Cy3 FRET pair served as an internal standard, while the rQD/A647 FRET pair served as a detection channel, combining the control and analytical test zones in one physical location. Hybridization of dye-labeled oligonucleotide targets provided the proximity for FRET sensitized emission from the acceptor dyes, which served as an analytical signal. Hybridization assays in the multicolor format provided a limit of detection of 90 fmol and an upper limit of dynamic range of 3.5 pmol. The use of an array of detection zones was designed to provide improved analytical figures of merit compared to that which could be achieved on one type of array design in terms of relative concentration of multicolor QDs. The hybridization assays showed excellent resistance to nonspecific adsorption of oligonucleotides. Selectivity of the two-plex hybridization assay was demonstrated by single nucleotide polymorphism (SNP) detection at a contrast ratio of 50:1. Additionally, it is shown that the use of preformed QD-probe oligonucleotide conjugates and consideration of the relative number density of the two types of QD-probe conjugates in the two-color assay format is advantageous to maximize assay sensitivity and the upper limit of dynamic range.

Impact erosion model for gravity-dominated planetesimals

NASA Astrophysics Data System (ADS)

Genda, Hidenori; Fujita, Tomoaki; Kobayashi, Hiroshi; Tanaka, Hidekazu; Suetsugu, Ryo; Abe, Yutaka

2017-09-01

Disruptive collisions have been regarded as an important process for planet formation, while non-disruptive, small-scale collisions (hereafter called erosive collisions) have been underestimated or neglected by many studies. However, recent studies have suggested that erosive collisions are also important to the growth of planets, because they are much more frequent than disruptive collisions. Although the thresholds of the specific impact energy for disruptive collisions (QRD*) have been investigated well, there is no reliable model for erosive collisions. In this study, we systematically carried out impact simulations of gravity-dominated planetesimals for a wide range of specific impact energy (QR) from disruptive collisions (QR ∼ QRD*) to erosive ones (QR << QRD*) using the smoothed particle hydrodynamics method. We found that the ejected mass normalized by the total mass (Mej/Mtot) depends on the numerical resolution, the target radius (Rtar) and the impact velocity (vimp), as well as on QR, but that it can be nicely scaled by QRD* for the parameter ranges investigated (Rtar = 30-300 km, vimp = 2-5 km/s). This means that Mej/Mtot depends only on QR/QRD* in these parameter ranges. We confirmed that the collision outcomes for much less erosive collisions (QR < 0.01 QRD*) converge to the results of an impact onto a planar target for various impact angles (θ) and that Mej/Mtot ∝ QR/QRD* holds. For disruptive collisions (QR ∼ QRD*), the curvature of the target has a significant effect on Mej/Mtot. We also examined the angle-averaged value of Mej/Mtot and found that the numerically obtained relation between angle-averaged Mej/Mtot and QR/QRD* is very similar to the cases for θ = 45° impacts. We proposed a new erosion model based on our numerical simulations for future research on planet formation with collisional erosion.

Condensation on superhydrophobic surfaces: the role of local energy barriers and structure length scale.

PubMed

Enright, Ryan; Miljkovic, Nenad; Al-Obeidi, Ahmed; Thompson, Carl V; Wang, Evelyn N

2012-10-09

Water condensation on surfaces is a ubiquitous phase-change process that plays a crucial role in nature and across a range of industrial applications, including energy production, desalination, and environmental control. Nanotechnology has created opportunities to manipulate this process through the precise control of surface structure and chemistry, thus enabling the biomimicry of natural surfaces, such as the leaves of certain plant species, to realize superhydrophobic condensation. However, this "bottom-up" wetting process is inadequately described using typical global thermodynamic analyses and remains poorly understood. In this work, we elucidate, through imaging experiments on surfaces with structure length scales ranging from 100 nm to 10 μm and wetting physics, how local energy barriers are essential to understand non-equilibrium condensed droplet morphologies and demonstrate that overcoming these barriers via nucleation-mediated droplet-droplet interactions leads to the emergence of wetting states not predicted by scale-invariant global thermodynamic analysis. This mechanistic understanding offers insight into the role of surface-structure length scale, provides a quantitative basis for designing surfaces optimized for condensation in engineered systems, and promises insight into ice formation on surfaces that initiates with the condensation of subcooled water.

Physics of the saturation of particle acceleration in relativistic magnetic reconnection

NASA Astrophysics Data System (ADS)

Kagan, Daniel; Nakar, Ehud; Piran, Tsvi

2018-05-01

We investigate the saturation of particle acceleration in relativistic reconnection using two-dimensional particle-in-cell simulations at various magnetizations σ. We find that the particle energy spectrum produced in reconnection quickly saturates as a hard power law that cuts off at γ ≈ 4σ, confirming previous work. Using particle tracing, we find that particle acceleration by the reconnection electric field in X-points determines the shape of the particle energy spectrum. By analysing the current sheet structure, we show that physical cause of saturation is the spontaneous formation of secondary magnetic islands that can disrupt particle acceleration. By comparing the size of acceleration regions to the typical distance between disruptive islands, we show that the maximum Lorentz factor produced in reconnection is γ ≈ 5σ, which is very close to what we find in our particle energy spectra. We also show that the dynamic range in Lorentz factor of the power-law spectrum in reconnection is ≤40. The hardness of the power law combined with its narrow dynamic range implies that relativistic reconnection is capable of producing the hard narrow-band flares observed in the Crab nebula but has difficulty producing the softer broad-band prompt gamma-ray burst emission.

Si-strip photon counting detectors for contrast-enhanced spectral mammography

NASA Astrophysics Data System (ADS)

Chen, Buxin; Reiser, Ingrid; Wessel, Jan C.; Malakhov, Nail; Wawrzyniak, Gregor; Hartsough, Neal E.; Gandhi, Thulasi; Chen, Chin-Tu; Iwanczyk, Jan S.; Barber, William C.

2015-08-01

We report on the development of silicon strip detectors for energy-resolved clinical mammography. Typically, X-ray integrating detectors based on scintillating cesium iodide CsI(Tl) or amorphous selenium (a-Se) are used in most commercial systems. Recently, mammography instrumentation has been introduced based on photon counting Si strip detectors. The required performance for mammography in terms of the output count rate, spatial resolution, and dynamic range must be obtained with sufficient field of view for the application, thus requiring the tiling of pixel arrays and particular scanning techniques. Room temperature Si strip detector, operating as direct conversion x-ray sensors, can provide the required speed when connected to application specific integrated circuits (ASICs) operating at fast peaking times with multiple fixed thresholds per pixel, provided that the sensors are designed for rapid signal formation across the X-ray energy ranges of the application. We present our methods and results from the optimization of Si-strip detectors for contrast enhanced spectral mammography. We describe the method being developed for quantifying iodine contrast using the energy-resolved detector with fixed thresholds. We demonstrate the feasibility of the method by scanning an iodine phantom with clinically relevant contrast levels.

Determination of Gibbs energies of formation in aqueous solution using chemical engineering tools.

PubMed

Toure, Oumar; Dussap, Claude-Gilles

2016-08-01

Standard Gibbs energies of formation are of primary importance in the field of biothermodynamics. In the absence of any directly measured values, thermodynamic calculations are required to determine the missing data. For several biochemical species, this study shows that the knowledge of the standard Gibbs energy of formation of the pure compounds (in the gaseous, solid or liquid states) enables to determine the corresponding standard Gibbs energies of formation in aqueous solutions. To do so, using chemical engineering tools (thermodynamic tables and a model enabling to predict activity coefficients, solvation Gibbs energies and pKa data), it becomes possible to determine the partial chemical potential of neutral and charged components in real metabolic conditions, even in concentrated mixtures. Copyright © 2016 Elsevier Ltd. All rights reserved.

30 CFR 1206.351 - What definitions apply to this subpart?

Code of Federal Regulations, 2011 CFR

2011-07-01

... of electricity for sale or to convert geothermal energy into electrical energy for sale. Contract... energy of the geothermal resource for direct use purposes. Electrical facility means a power plant or... formations; (3) Heat or other associated energy found in geothermal formations; and (4) Any byproducts. Gross...

Size Dependence of Doping by a Vacancy Formation Reaction in Copper Sulfide Nanocrystals

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

Elimelech, Orian; Liu, Jing; Plonka, Anna M.

Doping of nanocrystals (NCs) is a key, yet underexplored, approach for tuning of the electronic properties of semiconductors. An important route for doping of NCs is by vacancy formation. The size and concentration dependence of doping was studied in copper(I) sulfide (Cu2S) NCs through a redox reaction with iodine molecules (I2), which formed vacancies accompanied by a localized surface plasmon response. X-ray spectroscopy and diffraction reveal transformation from Cu2S to Cu-depleted phases, along with CuI formation. Greater reaction efficiency was observed for larger NCs. This behavior is attributed to interplay of the vacancy formation energy, which decreases for smaller sizedmore » NCs, and the growth of CuI on the NC surface, which is favored on well-defined facets of larger NCs. This doping process allows tuning of the plasmonic properties of a semiconductor across a wide range of plasmonic frequencies by varying the size of NCs and the concentration of iodine. Controlled vacancy doping of NCs may be used to tune and tailor semiconductors for use in optoelectronic applications.« less

An Aeroelastic Perspective of Floating Offshore Wind Turbine Wake Formation and Instability

NASA Astrophysics Data System (ADS)

Rodriguez, Steven N.; Jaworski, Justin W.

2015-11-01

The wake formation and wake stability of floating offshore wind turbines are investigated from an aeroelastic perspective. The aeroelastic model is composed of the Sebastian-Lackner free-vortex wake aerodynamic model coupled to the nonlinear Hodges-Dowell beam equations, which are extended to include the effects of blade profile asymmetry, higher-order torsional effects, and kinetic energy components associated with periodic rigid-body motions of floating platforms. Rigid-body platform motions are also assigned to the aerodynamic model as varying inflow conditions to emulate operational rotor-wake interactions. Careful attention is given to the wake formation within operational states where the ratio of inflow velocity to induced velocity is over 50%. These states are most susceptible to aerodynamic instabilities, and provide a range of states about which a wake stability analysis can be performed. In addition, the stability analysis used for the numerical framework is implemented into a standalone free-vortex wake aerodynamic model. Both aeroelastic and standalone aerodynamic results are compared to evaluate the level of impact that flexible blades have on the wake formation and wake stability.

Observing Organic Molecules in Interstellar Gases: Non Equilibrium Excitation.

NASA Astrophysics Data System (ADS)

Wiesenfeld, Laurent; Faure, Alexandre; Remijan, Anthony; Szalewicz, Krzysztof

2014-06-01

In order to observe quantitatively organic molecules in interstellar gas, it is necessary to understand the relative importance of photonic and collisional excitations. In order to do so, collisional excitation transfer rates have to be computed. We undertook several such studies, in particular for H_2CO and HCOOCH_3. Both species are observed in many astrochemical environments, including star-forming regions. We found that those two molecules behave in their low-lying rotational levels in an opposite way. For cis methyl-formate, a non-equilibrium radiative transfer treatment of rotational lines is performed, using a new set of theoretical collisional rate coefficients. These coefficients have been computed in the temperature range 5 to 30 K by combining coupled-channel scattering calculations with a high accuracy potential energy surface for HCOOCH_3 -- He. The results are compared to observations toward the Sagittarius B2(N) molecular cloud. A total of 2080 low-lying transitions of methyl formate, with upper levels below 25 K, were treated. These lines are found to probe a cold (30 K), moderately dense (n ˜ 104 cm-3) interstellar gas. In addition, our calculations indicate that all detected emission lines with a frequency below 30 GHz are collisionally pumped weak masers amplifying the background of Sgr B2(N). This result demonstrates the generality of the inversion mechanism for the low-lying transitions of methyl formate. For formaldehyde, we performed a similar non-equilibrium treatment, with H_2 as the collisional partner, thanks to the accurate H_2CO - H_2 potential energy surface . We found very different energy transfer rates for collisions with para-H_2 (J=0) and ortho-H_2 (J=1). The well-known absorption against the cosmological background of the 111→ 101 line is shown to depend critically on the difference of behaviour between para and ortho-H_2, for a wide range of H_2 density. We thank the CNRS-PCMI French national program for continuous support and the CHESS Herschel KP program for travel supports. Discussions with C. Ceccarelli, P. Hily-Blant and S. Maret are acknowledged.

Formation of ultracold molecules induced by a high-power single frequency fiber laser

NASA Astrophysics Data System (ADS)

Fernandes Passagem, Henry; Colin-Rodriguez, Ricardo; Ventura da Silva, Paulo; Bouloufa-Maafa, Nadia; Dulieu, Olivier; Marcassa, Luis

2017-04-01

Photoassociation of a pair of ultracold atoms is a quite simple and rapid approach for cold molecule formation. The main limitation of PA is that the latter step is incoherent, so that the population of the created molecules is spread over many vibrational levels with weak or moderate binding energies. If the excited electronic molecular state exhibits a peculiar feature at short internuclear distance like a potential barrier or an avoided crossing, the population of deeply-bound ground state levels may be significantly enhanced. In this work, the influence of a high-power single frequency fiber laser on the formation of ultracold 85Rb2 molecules is investigated as a function of its frequency (in the 1062-1070 nm range) in a magneto optical trap. We found evidence for the formation of ground state 85Rb2 molecules in low vibrational levels (v <= 20) with a maximal rate of 104 s-1, induced by short-range photoassociation by the fiber laser followed by spontaneous emission. When this laser is used to set up a dipole trap, we measure an atomic loss rate at a wavelength far from the PA resonances only 4 times smaller than the one observed at a PA resonance wavelength. This work may have important consequences for atom trapping using lasers around 1060 nm. This work is supported by Grants 2013/02816-8 and 2014/24479-6, Sao Paulo Research Foundation (FAPESP).

Jet formation and shock wave emission during collapse of ultrasound-induced cavitation bubbles and their role in the therapeutic applications of high-intensity focused ultrasound.

PubMed

Brujan, E A; Ikeda, T; Matsumoto, Y

2005-10-21

The dynamics of inertial cavitation bubbles produced by short pulses of high-intensity focused ultrasound near a rigid boundary are studied to get a better understanding of the role of jet formation and shock wave emission during bubble collapse in the therapeutic applications of ultrasound. The bubble dynamics are investigated by high-speed photography with up to 2 million frames/s and acoustic measurements, as well as by numerical calculations. The significant parameter of this study is the dimensionless stand-off, gamma, which is defined as the distance of the bubble centre at its maximum expansion scaled by the maximum bubble radius. High-speed photography is applied to observe the bubble motion and the velocity of the liquid jet formed during bubble collapse. Hydrophone measurements are used to determine the pressure and the duration of the shock wave emitted during bubble rebound. Calculations yield the variation with time of the bubble wall, the maximum velocity and the kinetic energy of the re-entrant jet. The comparisons between experimental and numerical data are favourable with regard to both shape history and translational motion of the bubble. The acoustic energy constitutes the largest individual amount in the energy balance of bubble collapse. The ratio of the shock wave energy, measured at 10 mm from the emission centre, to the cavitation bubble energy was 1:2.4 at gamma = 1.55 and 1:3.5 at gamma = 1. At this distance, the shock wave pressure ranges from 0.122 MPa, at gamma = 1, to 0.162 MPa, at gamma = 1.55, and the temporal duration at the half maximum level is 87 ns. The maximum jet velocity ranges from 27 m s(-1), at gamma = 1, to 36 m s(-1), at gamma = 1.55. For gamma < 1.2, the re-entrant jet can generate an impact pressure on the nearby boundary larger than 50 MPa. We discuss the implications of the results for the therapeutic applications of high-intensity focused ultrasound.

The dark energy survey Y1 supernova search: Survey strategy compared to forecasts and the photometric type Is SN volumetric rate

NASA Astrophysics Data System (ADS)

Fischer, John Arthur

For 70 years, the physics community operated under the assumption that the expansion of the Universe must be slowing due to gravitational attraction. Then, in 1998, two teams of scientists used Type Ia supernovae to discover that cosmic expansion was actually acceler- ating due to a mysterious "dark energy." As a result, Type Ia supernovae have become the most cosmologically important transient events in the last 20 years, with a large amount of effort going into their discovery as well as understanding their progenitor systems. One such probe for understanding Type Ia supernovae is to use rate measurements to de- termine the time delay between star formation and supernova explosion. For the last 30 years, the discovery of individual Type Ia supernova events has been accelerating. How- ever, those discoveries were happening in time-domain surveys that probed only a portion of the redshift range where expansion was impacted by dark energy. The Dark Energy Survey (DES) is the first project in the "next generation" of time-domain surveys that will discovery thousands of Type Ia supernovae out to a redshift of 1.2 (where dark energy be- comes subdominant) and DES will have better systematic uncertainties over that redshift range than any survey to date. In order to gauge the discovery effectiveness of this survey, we will use the first season's 469 photometrically typed supernovee and compare it with simulations in order to update the full survey Type Ia projections from 3500 to 2250. We will then use 165 of the 469 supernovae out to a redshift of 0.6 to measure the supernovae rate both as a function of comoving volume and of the star formation rate as it evolves with redshift. We find the most statistically significant prompt fraction of any survey to date (with a 3.9? prompt fraction detection). We will also reinforce the already existing tension in the measurement of the delayed fraction between high (z > 1.2) and low red- shift rate measurements, where we find no significant evidence of a delayed fraction at all in our photometric sample.

Elementary Steps of Faujasite Formation Followed by in Situ Spectroscopy

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

Prodinger, Sebastian; Vjunov, Aleksei; Hu, Jian Zhi

Ex situ and in situ spectroscopy was used to identify the kinetics of processes during the formation of the faujasite (FAU) zeolite lattice from a hydrous gel. Using solid-state 27Al MAS NMR, the autocatalytic transformation from the amorphous gel into the crystalline material was monitored. Al-XANES shows that most Al already adopts a tetrahedral coordination in the X-ray-amorphous aluminosilicate at the beginning of the induction period, which hardly changes throughout the rest of the synthesis. Using 23Na NMR spectroscopy, environments in the growing zeolite crystal were identified and used to define the processes in the stepwise formation of the zeolitemore » lattice. The end of the induction period was accompanied by a narrowing of the 27Al and 23Na MAS NMR peak widths, indicating the increased long-range order. The experiments show conclusively that the formation of faujasite occurs via the continuous formation and subsequent condensation of intermediary sodalite-like units that constitute the key building block of the zeolite. Acknowledgement The authors thank T. Huthwelker for assistance with XAFS experiment setup at the Swiss Light Source (PSI, Switzerland). Further, we would like to acknowledge V. Shutthanandan and B.W. Arey for performing Helium ion microscopy as well as Z. Zhao, N.R. Jaeger, M. Weng, C. Wan and M. Hu for aiding in the NMR experimental procedure. T. Varga is acknowledged for his help with the capillary XRD. A.V., D.M.C., J.H., J.L.F and J.A.L. were supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences. S.P. and M.A.D. acknowledge support by the Materials Synthesis and Simulation Across Scales (MS3 Initiative) conducted under Laboratory Directed Research & Development Program at PNNL. The in situ NMR experiments were supported by the U. S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Biosciences and Geosciences. Part of the research described in this paper was performed in the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated for the US DOE by Battelle.« less

Energy Intensity and Greenhouse Gas Emissions from Tight Oil Production in the Bakken Formation

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

Brandt, Adam R.; Yeskoo, Tim; McNally, Michael S.

The Bakken formation has contributed to the recent rapid increase in U.S. oil production, reaching a peak production of >1.2 × 106 barrels per day in early 2015. In this study, we estimate the energy intensity and greenhouse gas (GHG) emissions from 7271 Bakken wells drilled from 2006 to 2013. We model energy use and emissions using the Oil Production Greenhouse Gas Emissions Estimator (OPGEE) model, supplemented with an open-source drilling and fracturing model, GHGfrack. Overall well-to-refinery-gate (WTR) consumption of natural gas, diesel, and electricity represent 1.3%, 0.2%, and 0.005% of produced crude energy content, respectively. Fugitive emissions are modeledmore » for a “typical” Bakken well using previously published results of atmospheric measurements. Flaring is a key driver of emissions: wells that flared in 2013 had a mean flaring rate that was ≈500 standard cubic feet per barrel or ≈14% of the energy content of the produced crude oil. Resulting production-weighted mean GHG emissions in 2013 were 10.2 g of CO2 equivalent GHGs per megajoule (henceforth, gCO2eq/MJ) of crude. Between-well variability gives a 5–95% range of 2–28 gCO2eq/MJ. If flaring is completely controlled, Bakken crude compares favorably to conventional U.S. crude oil, with 2013 emissions of 3.5 gCO2eq/MJ for nonflaring wells, compared to the U.S. mean of ≈8 gCO2eq/MJ.« less

Orientational order as the origin of the long-range hydrophobic effect.

PubMed

Banerjee, Saikat; Singh, Rakesh S; Bagchi, Biman

2015-04-07

The long range attractive force between two hydrophobic surfaces immersed in water is observed to decrease exponentially with their separation-this distance-dependence of effective force is known as the hydrophobic force law (HFL). We explore the microscopic origin of HFL by studying distance-dependent attraction between two parallel rods immersed in 2D Mercedes Benz model of water. This model is found to exhibit a well-defined HFL. Although the phenomenon is conventionally explained by density-dependent theories, we identify orientation, rather than density, as the relevant order parameter. The range of density variation is noticeably shorter than that of orientational heterogeneity. The latter is comparable to the observed distances of hydrophobic force. At large separation, attraction between the rods arises primarily from a destructive interference among the inwardly propagating oppositely oriented heterogeneity generated in water by the two rods. As the rods are brought closer, the interference increases leading to a decrease in heterogeneity and concomitant decrease in free energy of the system, giving rise to the effective attraction. We notice formation of hexagonal ice-like structures at the onset of attractive region which suggests that metastable free energy minimum may play a role in the origin of HFL.

Orientational order as the origin of the long-range hydrophobic effect

NASA Astrophysics Data System (ADS)

Banerjee, Saikat; Singh, Rakesh S.; Bagchi, Biman

2015-04-01

The long range attractive force between two hydrophobic surfaces immersed in water is observed to decrease exponentially with their separation—this distance-dependence of effective force is known as the hydrophobic force law (HFL). We explore the microscopic origin of HFL by studying distance-dependent attraction between two parallel rods immersed in 2D Mercedes Benz model of water. This model is found to exhibit a well-defined HFL. Although the phenomenon is conventionally explained by density-dependent theories, we identify orientation, rather than density, as the relevant order parameter. The range of density variation is noticeably shorter than that of orientational heterogeneity. The latter is comparable to the observed distances of hydrophobic force. At large separation, attraction between the rods arises primarily from a destructive interference among the inwardly propagating oppositely oriented heterogeneity generated in water by the two rods. As the rods are brought closer, the interference increases leading to a decrease in heterogeneity and concomitant decrease in free energy of the system, giving rise to the effective attraction. We notice formation of hexagonal ice-like structures at the onset of attractive region which suggests that metastable free energy minimum may play a role in the origin of HFL.

Positron scattering from pyridine

NASA Astrophysics Data System (ADS)

Stevens, D.; Babij, T. J.; Machacek, J. R.; Buckman, S. J.; Brunger, M. J.; White, R. D.; García, G.; Blanco, F.; Ellis-Gibbings, L.; Sullivan, J. P.

2018-04-01

We present a range of cross section measurements for the low-energy scattering of positrons from pyridine, for incident positron energies of less than 20 eV, as well as the independent atom model with the screening corrected additivity rule including interference effects calculation, of positron scattering from pyridine, with dipole rotational excitations accounted for using the Born approximation. Comparisons are made between the experimental measurements and theoretical calculations. For the positronium formation cross section, we also compare with results from a recent empirical model. In general, quite good agreement is seen between the calculations and measurements although some discrepancies remain which may require further investigation. It is hoped that the present study will stimulate development of ab initio level theoretical methods to be applied to this important scattering system.

Effects of electronic excitation in 150 keV Ni ion irradiation of metallic systems

NASA Astrophysics Data System (ADS)

Zarkadoula, Eva; Samolyuk, German; Weber, William J.

2018-01-01

We use the two-temperature model in molecular dynamic simulations of 150 keV Ni ion cascades in nickel and nickel-based alloys to investigate the effect of the energy exchange between the atomic and the electronic systems during the primary stages of radiation damage. We find that the electron-phonon interactions result in a smaller amount of defects and affect the cluster formation, resulting in smaller clusters. These results indicate that ignoring the local heating due to the electrons results in the overestimation of the amount of damage and the size of the defect clusters. A comparison of the average defect production to the Norgett-Robinson-Torrens (NRT) prediction over a range of energies is provided.

Positron annihilation lifetime spectroscopy study of Kapton thin foils

NASA Astrophysics Data System (ADS)

Kanda, G. S.; Ravelli, L.; Löwe, B.; Egger, W.; Keeble, D. J.

2016-01-01

Variable energy positron annihilation lifetime spectroscopy (VE-PALS) experiments on polyimide material Kapton are reported. Thin Kapton foils are widely used in a variety of mechanical, electronic applications. PALS provides a sensitive probe of vacancy-related defects in a wide range of materials, including open volume in polymers. Varying the positron implantation energy enables direct measurement of thin foils. Thin Kapton foils are also commonly used to enclose the positron source material in conventional PALS measurements performed with unmoderated radionuclide sources. The results of depth-profiled positron lifetime measurements on 7.6 μm and 25 μm Kapton foils are reported and determine a dominant 385(1) ps lifetime component. The absence of significant nanosecond lifetime component due to positronium formation is confirmed.

Reduction of the Mg acceptor activation energy in GaN, AlN, Al0.83Ga0.17N and MgGa δ-doping (AlN)5/(GaN)1: the strain effect

NASA Astrophysics Data System (ADS)

Jiang, Xin-He; Shi, Jun-Jie; Zhang, Min; Zhong, Hong-Xia; Huang, Pu; Ding, Yi-Min; He, Ying-Ping; Cao, Xiong

2015-12-01

To resolve the p-type doping problem of Al-rich AlGaN alloys, we investigate the influence of biaxial and hydrostatic strains on the activation energy, formation energy and band gap of Mg-doped GaN, AlN, Al0.83Ga0.17N disorder alloy and (AlN)5/(GaN)1 superlattice based on first-principles calculations by combining the standard DFT and hybrid functional. We find that the Mg acceptor activation energy {{E}\\text{A}} , the formation energy {{E}\\text{f}} and the band gap {{E}\\text{g}} decrease with increasing the strain ɛ. The hydrostatic strain has a more remarkable impact on {{E}\\text{g}} and {{E}\\text{A}} than the biaxial strain. Both {{E}\\text{A}} and {{E}\\text{g}} have a linear dependence on the hydrostatic strain. For the biaxial strain, {{E}\\text{g}} shows a parabolic dependence on ɛ if \\varepsilon ≤slant 0 while it becomes linear if \\varepsilon ≥slant 0 . In GaN and (AlN)5/(GaN)1, {{E}\\text{A}} parabolically depends on the biaxial compressive strain and linearly depends on the biaxial tensible strain. However, the dependence is approximately linear over the whole biaxial strain range in AlN and Al0.83Ga0.17N. The Mg acceptor activation energy in (AlN)5/(GaN)1 can be reduced from 0.26 eV without strain to 0.16 (0.22) eV with the hydrostatic (biaxial) tensible strain 3%.

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

DOE PAGES

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

2014-09-18

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

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 transfer in turbulence under rotation

NASA Astrophysics Data System (ADS)

Buzzicotti, Michele; Aluie, Hussein; Biferale, Luca; Linkmann, Moritz

2018-03-01

It is known that rapidly rotating turbulent flows are characterized by the emergence of simultaneous upscale and downscale energy transfer. Indeed, both numerics and experiments show the formation of large-scale anisotropic vortices together with the development of small-scale dissipative structures. However the organization of interactions leading to this complex dynamics remains unclear. Two different mechanisms are known to be able to transfer energy upscale in a turbulent flow. The first is characterized by two-dimensional interactions among triads lying on the two-dimensional, three-component (2D3C)/slow manifold, namely on the Fourier plane perpendicular to the rotation axis. The second mechanism is three-dimensional and consists of interactions between triads with the same sign of helicity (homochiral). Here, we present a detailed numerical study of rotating flows using a suite of high-Reynolds-number direct numerical simulations (DNS) within different parameter regimes to analyze both upscale and downscale cascade ranges. We find that the upscale cascade at wave numbers close to the forcing scale is generated by increasingly dominant homochiral interactions which couple the three-dimensional bulk and the 2D3C plane. This coupling produces an accumulation of energy in the 2D3C plane, which then transfers energy to smaller wave numbers thanks to the two-dimensional mechanism. In the forward cascade range, we find that the energy transfer is dominated by heterochiral triads and is dominated primarily by interaction within the fast manifold where kz≠0 . We further analyze the energy transfer in different regions in the real-space domain. In particular, we distinguish high-strain from high-vorticity regions and we uncover that while the mean transfer is produced inside regions of strain, the rare but extreme events of energy transfer occur primarily inside the large-scale column vortices.

Rad-hard Dual-threshold High-count-rate Silicon Pixel-array Detector

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

Lee, Adam

In this program, a Voxtel-led team demonstrates a full-format (192 x 192, 100-µm pitch, VX-810) high-dynamic-range x-ray photon-counting sensor—the Dual Photon Resolved Energy Acquisition (DUPREA) sensor. Within the Phase II program the following tasks were completed: 1) system analysis and definition of the DUPREA sensor requirements; 2) design, simulation, and fabrication of the full-format VX-810 ROIC design; 3) design, optimization, and fabrication of thick, fully depleted silicon photodiodes optimized for x-ray photon collection; 4) hybridization of the VX-810 ROIC to the photodiode array in the creation of the optically sensitive focal-plane array; 5) development of an evaluation camera; and 6)more » electrical and optical characterization of the sensor.« less

The formation of diffuse discharge by short-front nanosecond voltage pulses and the modification of dielectrics in this discharge

NASA Astrophysics Data System (ADS)

Orlovskii, V. M.; Panarin, V. A.; Shulepov, M. A.

2014-07-01

The dynamics of diffuse discharge formation under the action of nanosecond voltage pulses with short fronts (below 1 ns) in the absence of a source of additional preionization and the influence of a dielectric film on this process have been studied. It is established that the diffuse discharge is induced by the avalanche multiplication of charge initiated by high-energy electrons and then maintained due to secondary breakdowns propagating via ionized gas channels. If a dielectric film (polyethylene, Lavsan, etc.) is placed on the anode, then multiply repeated discharge will lead to surface and bulk modification of the film material. Discharge-treated polyethylene film exhibits a change in the optical absorption spectrum in the near-IR range.

Effects of expected-value information and display format on recognition of aircraft subsystem abnormalities

NASA Technical Reports Server (NTRS)

Palmer, Michael T.; Abbott, Kathy H.

1994-01-01

This study identifies improved methods to present system parameter information for detecting abnormal conditions and to identify system status. Two workstation experiments were conducted. The first experiment determined if including expected-value-range information in traditional parameter display formats affected subject performance. The second experiment determined if using a nontraditional parameter display format, which presented relative deviation from expected value, was better than traditional formats with expected-value ranges included. The inclusion of expected-value-range information onto traditional parameter formats was found to have essentially no effect. However, subjective results indicated support for including this information. The nontraditional column deviation parameter display format resulted in significantly fewer errors compared with traditional formats with expected-value-ranges included. In addition, error rates for the column deviation parameter display format remained stable as the scenario complexity increased, whereas error rates for the traditional parameter display formats with expected-value ranges increased. Subjective results also indicated that the subjects preferred this new format and thought that their performance was better with it. The column deviation parameter display format is recommended for display applications that require rapid recognition of out-of-tolerance conditions, especially for a large number of parameters.

FIRST-PRINCIPLES CALCULATIONS OF CHARGE STATES AND FORMATION ENERGIES OF Mg, Al, and Be TRANSMUTANTS IN 3C-SiC

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

Hu, Shenyang Y.; Setyawan, Wahyu; Jiang, Weilin

2014-08-28

The Vienna Ab-initio Simulation Package (VASP) is employed to calculate charge states and the formation energies of Mg, Al and Be transmutants at different lattice sites in 3C-SiC. The results provide important information on the dependence of the most stable charge state and formation energy of Mg, Al, Be and vacancies on electron potentials.

Long-Range Vibrational Dynamics Are Directed by Watson-Crick Base Pairing in Duplex DNA.

PubMed

Hithell, Gordon; Shaw, Daniel J; Donaldson, Paul M; Greetham, Gregory M; Towrie, Michael; Burley, Glenn A; Parker, Anthony W; Hunt, Neil T

2016-05-05

Ultrafast two-dimensional infrared (2D-IR) spectroscopy of a 15-mer A-T DNA duplex in solution has revealed structure-dependent vibrational coupling and energy transfer processes linking bases with the sugar-phosphate backbone. Duplex melting induces significant changes in the positions of off-diagonal peaks linking carbonyl and ring-stretching vibrational modes of the adenine and thymine bases with vibrations of the phosphate group and phosphodiester linkage. These indicate that Watson-Crick hydrogen bonding and helix formation lead to a unique vibrational coupling arrangement of base vibrational modes with those of the phosphate unit. On the basis of observations from time-resolved 2D-IR data, we conclude that rapid energy transfer processes occur between base and backbone, mediated by additional modes located on the deoxyribose moiety within the same nucleotide. These relaxation dynamics are insensitive to duplex melting, showing that efficient intramolecular energy relaxation to the solvent via the phosphate groups is the key to excess energy dissipation in both single- and double-stranded DNA.

Ultrafast Microwave Nano-manufacturing of Fullerene-Like Metal Chalcogenides

PubMed Central

Liu, Zhen; Zhang, Lin; Wang, Ruigang; Poyraz, Selcuk; Cook, Jonathan; Bozack, Michael J.; Das, Siddhartha; Zhang, Xinyu; Hu, Liangbing

2016-01-01

Metal Chalcogenides (MCs) have emerged as an extremely important class of nanomaterials with applications ranging from lubrication to energy storage devices. Here we report our discovery of a universal, ultrafast (60 seconds), energy-efficient, and facile technique of synthesizing MC nanoparticles and nanostructures, using microwave-assisted heating. A suitable combination of chemicals was selected for reactions on Polypyrrole nanofibers (PPy-NF) in presence of microwave irradiation. The PPy-NF serves as the conducting medium to absorb microwave energy to heat the chemicals that provide the metal and the chalcogenide constituents separately. The MCs are formed as nanoparticles that eventually undergo a size-dependent, multi-stage aggregation process to yield different kinds of MC nanostructures. Most importantly, this is a single-step metal chalcogenide formation process that is much faster and much more energy-efficient than all the other existing methods and can be universally employed to produce different kinds of MCs (e.g., MoS2, and WS2). PMID:26931353

Ultrafast Microwave Nano-manufacturing of Fullerene-Like Metal Chalcogenides

NASA Astrophysics Data System (ADS)

Liu, Zhen; Zhang, Lin; Wang, Ruigang; Poyraz, Selcuk; Cook, Jonathan; Bozack, Michael J.; Das, Siddhartha; Zhang, Xinyu; Hu, Liangbing

2016-03-01

Metal Chalcogenides (MCs) have emerged as an extremely important class of nanomaterials with applications ranging from lubrication to energy storage devices. Here we report our discovery of a universal, ultrafast (60 seconds), energy-efficient, and facile technique of synthesizing MC nanoparticles and nanostructures, using microwave-assisted heating. A suitable combination of chemicals was selected for reactions on Polypyrrole nanofibers (PPy-NF) in presence of microwave irradiation. The PPy-NF serves as the conducting medium to absorb microwave energy to heat the chemicals that provide the metal and the chalcogenide constituents separately. The MCs are formed as nanoparticles that eventually undergo a size-dependent, multi-stage aggregation process to yield different kinds of MC nanostructures. Most importantly, this is a single-step metal chalcogenide formation process that is much faster and much more energy-efficient than all the other existing methods and can be universally employed to produce different kinds of MCs (e.g., MoS2, and WS2).

Ultrafast Microwave Nano-manufacturing of Fullerene-Like Metal Chalcogenides.

PubMed

Liu, Zhen; Zhang, Lin; Wang, Ruigang; Poyraz, Selcuk; Cook, Jonathan; Bozack, Michael J; Das, Siddhartha; Zhang, Xinyu; Hu, Liangbing

2016-03-02

Metal Chalcogenides (MCs) have emerged as an extremely important class of nanomaterials with applications ranging from lubrication to energy storage devices. Here we report our discovery of a universal, ultrafast (60 seconds), energy-efficient, and facile technique of synthesizing MC nanoparticles and nanostructures, using microwave-assisted heating. A suitable combination of chemicals was selected for reactions on Polypyrrole nanofibers (PPy-NF) in presence of microwave irradiation. The PPy-NF serves as the conducting medium to absorb microwave energy to heat the chemicals that provide the metal and the chalcogenide constituents separately. The MCs are formed as nanoparticles that eventually undergo a size-dependent, multi-stage aggregation process to yield different kinds of MC nanostructures. Most importantly, this is a single-step metal chalcogenide formation process that is much faster and much more energy-efficient than all the other existing methods and can be universally employed to produce different kinds of MCs (e.g., MoS2, and WS2).

Anomalous behavior in temporal evolution of ripple wavelength under medium energy Ar{sup +}-ion bombardment on Si: A case of initial wavelength selection

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

Garg, Sandeep Kumar; Inter-University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi 110 067; Cuerno, Rodolfo

We have studied the early stage dynamics of ripple patterns on Si surfaces, in the fluence range of 1–3 × 10{sup 18} ions cm{sup −2}, as induced by medium energy Ar{sup +}-ion irradiation at room temperature. Under our experimental conditions, the ripple evolution is found to be in the linear regime, while a clear decreasing trend in the ripple wavelength is observed up to a certain time (fluence). Numerical simulations of a continuum model of ion-sputtered surfaces suggest that this anomalous behavior is due to the relaxation of the surface features of the experimental pristine surface during the initial stage of patternmore » formation. The observation of this hitherto unobserved behavior of the ripple wavelength seems to have been enabled by the use of medium energy ions, where the ripple wavelengths are found to be order(s) of magnitude larger than those at lower ion energies.« less

Formation of electrostatic structures by wakefield acceleration in ultrarelativistic plasma flows: Electron acceleration to cosmic ray energies

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

Dieckmann, M.E.; Shukla, P.K.; Eliasson, B.

2006-06-15

The ever increasing performance of supercomputers is now enabling kinetic simulations of extreme astrophysical and laser produced plasmas. Three-dimensional particle-in-cell (PIC) simulations of relativistic shocks have revealed highly filamented spatial structures and their ability to accelerate particles to ultrarelativistic speeds. However, these PIC simulations have not yet revealed mechanisms that could produce particles with tera-electron volt energies and beyond. In this work, PIC simulations in one dimension (1D) of the foreshock region of an internal shock in a gamma ray burst are performed to address this issue. The large spatiotemporal range accessible to a 1D simulation enables the self-consistent evolutionmore » of proton phase space structures that can accelerate particles to giga-electron volt energies in the jet frame of reference, and to tens of tera-electron volt in the Earth's frame of reference. One potential source of ultrahigh energy cosmic rays may thus be the thermalization of relativistically moving plasma.« less

Formation flying benefits based on vortex lattice calculations

NASA Technical Reports Server (NTRS)

Maskew, B.

1977-01-01

A quadrilateral vortex-lattice method was applied to a formation of three wings to calculate force and moment data for use in estimating potential benefits of flying aircraft in formation on extended range missions, and of anticipating the control problems which may exist. The investigation led to two types of formation having virtually the same overall benefits for the formation as a whole, i.e., a V or echelon formation and a double row formation (with two staggered rows of aircraft). These formations have unequal savings on aircraft within the formation, but this allows large longitudinal spacings between aircraft which is preferable to the small spacing required in formations having equal benefits for all aircraft. A reasonable trade-off between a practical formation size and range benefit seems to lie at about three to five aircraft with corresponding maximum potential range increases of about 46 percent to 67 percent. At this time it is not known what fraction of this potential range increase is achievable in practice.

First-Principles Modeling of Polaron Formation in TiO2 Polymorphs.

PubMed

Elmaslmane, A R; Watkins, M B; McKenna, K P

2018-06-21

We present a computationally efficient and predictive methodology for modeling the formation and properties of electron and hole polarons in solids. Through a nonempirical and self-consistent optimization of the fraction of Hartree-Fock exchange (α) in a hybrid functional, we ensure the generalized Koopmans' condition is satisfied and self-interaction error is minimized. The approach is applied to model polaron formation in known stable and metastable phases of TiO 2 including anatase, rutile, brookite, TiO 2 (H), TiO 2 (R), and TiO 2 (B). Electron polarons are predicted to form in rutile, TiO 2 (H), and TiO 2 (R) (with trapping energies ranging from -0.02 eV to -0.35 eV). In rutile the electron localizes on a single Ti ion, whereas in TiO 2 (H) and TiO 2 (R) the electron is distributed across two neighboring Ti sites. Hole polarons are predicted to form in anatase, brookite, TiO 2 (H), TiO 2 (R), and TiO 2 (B) (with trapping energies ranging from -0.16 eV to -0.52 eV). In anatase, brookite, and TiO 2 (B) holes localize on a single O ion, whereas in TiO 2 (H) and TiO 2 (R) holes can also be distributed across two O sites. We find that the optimized α has a degree of transferability across the phases, with α = 0.115 describing all phases well. We also note the approach yields accurate band gaps, with anatase, rutile, and brookite within six percent of experimental values. We conclude our study with a comparison of the alignment of polaron charge transition levels across the different phases. Since the approach we describe is only two to three times more expensive than a standard density functional theory calculation, it is ideally suited to model charge trapping at complex defects (such as surfaces and interfaces) in a range of materials relevant for technological applications but previously inaccessible to predictive modeling.

The joint NASA/Goddard-University of Maryland research program in charged particle and high energy photon detector technology

NASA Technical Reports Server (NTRS)

1987-01-01

The first measurements of Fe charge states in two coronal hole-association high speed streams, using the sensor on ISEE-3, are presented. Eight event intervals from the January to June 1983 timeframe were chosen for the study of magnetotail dynamics and its relationship to substorm activity and the possible formation of plasmoids. Techniques are being explored for measurement of secondary electrons which are characteristically emitted when ions hit a target material. Efforts are continuing to understand kilometer wavelength shock associated radio events. An all-sky survey of fast X-ray transients of duration of 5 to 10,000 s was completed. Research using high resolution gamma-ray spectroscopy of celestial sources in the 20 keV to 20 MeV range to search for and study narrow lines in low-energy gamma-ray spectrum continues. Research in high energy radiation from pulsars is being conducted.

Production of medically useful bromine isotopes via alpha-particle induced nuclear reactions

NASA Astrophysics Data System (ADS)

Breunig, Katharina; Scholten, Bernhard; Spahn, Ingo; Hermanne, Alex; Spellerberg, Stefan; Coenen, Heinz H.; Neumaier, Bernd

2017-09-01

The cross sections of α-particle induced reactions on arsenic leading to the formation of 76,77,78Br were measured from their respective thresholds up to 37 MeV. Thin sediments of elemental arsenic powder were irradiated together with Al degrader and Cu monitor foils using the established stacked-foil technique. For determination of the effective α-particle energies and of the effective beam current through the stacks the cross-section ratios of the monitor nuclides 67Ga/66Ga were used. This should help resolve discrepancies in existing literature data. Comparison of the data with the available excitation functions shows some slight energy shifts as well as some differences in curve shapes. The calculated thick target yields indicate, that 77Br can be produced in the energy range Eα = 25 → 17 MeV free of isotopic impurities in quantities sufficient for medical application.

Absolute total and partial dissociative cross sections of pyrimidine at electron and proton intermediate impact velocities

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

Wolff, Wania, E-mail: wania@if.ufrj.br; Luna, Hugo; Sigaud, Lucas

Absolute total non-dissociative and partial dissociative cross sections of pyrimidine were measured for electron impact energies ranging from 70 to 400 eV and for proton impact energies from 125 up to 2500 keV. MOs ionization induced by coulomb interaction were studied by measuring both ionization and partial dissociative cross sections through time of flight mass spectrometry and by obtaining the branching ratios for fragment formation via a model calculation based on the Born approximation. The partial yields and the absolute cross sections measured as a function of the energy combined with the model calculation proved to be a useful toolmore » to determine the vacancy population of the valence MOs from which several sets of fragment ions are produced. It was also a key point to distinguish the dissociation regimes induced by both particles. A comparison with previous experimental results is also presented.« less

Ultrafast dynamics of low-energy electron attachment via a non-valence correlation-bound state

NASA Astrophysics Data System (ADS)

Rogers, Joshua P.; Anstöter, Cate S.; Verlet, Jan R. R.

2018-03-01

The primary electron-attachment process in electron-driven chemistry represents one of the most fundamental chemical transformations with wide-ranging importance in science and technology. However, the mechanistic detail of the seemingly simple reaction of an electron and a neutral molecule to form an anion remains poorly understood, particularly at very low electron energies. Here, time-resolved photoelectron imaging was used to probe the electron-attachment process to a non-polar molecule using time-resolved methods. An initially populated diffuse non-valence state of the anion that is bound by correlation forces evolves coherently in ∼30 fs into a valence state of the anion. The extreme efficiency with which the correlation-bound state serves as a doorway state for low-energy electron attachment explains a number of electron-driven processes, such as anion formation in the interstellar medium and electron attachment to fullerenes.

[Energy saving and LED lamp lighting and human health].

PubMed

Deĭnego, V N; Kaptsov, V A

2013-01-01

The appearance of new sources of high-intensity with large proportion of blue light in the spectrum revealed new risks of their influence on the function of the eye and human health, especially for children and teenagers. There is an urgent need to reconsider the research methods of vision hygiene in conditions of energy-saving and LED bulbs lighting. On the basis of a systematic approach and knowledge of the newly discovered photosensitive receptors there was built hierarchical model of the interaction of "light environment - the eye - the system of formation of visual images - the hormonal system of the person - his psycho-physiological state." This approach allowed us to develop a range of risk for the negative impact of spectrum on the functions of the eye and human health, as well as to formulate the hygiene requirements for energy-efficient high-intensity light sources.

Irradiation of nuclear track emulsions with thermal neutrons, heavy ions, and muons

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

Artemenkov, D. A., E-mail: artemenkov@lhe.jinr.ru; Bradnova, V.; Zaitsev, A. A.

Exposures of test samples of nuclear track emulsion were analyzed. Angular and energy correlations of products originating from the thermal-neutron-induced reaction n{sub th} +{sup 10} B → {sup 7} Li + (γ)+ α were studied in nuclear track emulsions enriched in boron. Nuclear track emulsions were also irradiated with {sup 86}Kr{sup +17} and {sup 124}Xe{sup +26} ions of energy about 1.2 MeV per nucleon. Measurements of ranges of heavy ions in nuclear track emulsionsmade it possible to determine their energies on the basis of the SRIM model. The formation of high-multiplicity nuclear stars was observed upon irradiating nuclear track emulsionsmore » with ultrarelativistic muons. Kinematical features studied in this exposure of nuclear track emulsions for events of the muon-induced splitting of carbon nuclei to three alpha particles are indicative of the nucleardiffraction interaction mechanism.« less

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties.

PubMed

Xu, Xin; Goddard, William A

2004-03-02

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

NASA Astrophysics Data System (ADS)

Xu, Xin; Goddard, William A., III

2004-03-01

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.

The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

PubMed Central

Xu, Xin; Goddard, William A.

2004-01-01

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee–Yang–Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee–Yang–Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA. PMID:14981235

Star Cluster Formation in Cosmological Simulations. I. Properties of Young Clusters

NASA Astrophysics Data System (ADS)

Li, Hui; Gnedin, Oleg Y.; Gnedin, Nickolay Y.; Meng, Xi; Semenov, Vadim A.; Kravtsov, Andrey V.

2017-01-01

We present a new implementation of star formation in cosmological simulations by considering star clusters as a unit of star formation. Cluster particles grow in mass over several million years at the rate determined by local gas properties, with high time resolution. The particle growth is terminated by its own energy and momentum feedback on the interstellar medium. We test this implementation for Milky Way-sized galaxies at high redshift by comparing the properties of model clusters with observations of young star clusters. We find that the cluster initial mass function is best described by a Schechter function rather than a single power law. In agreement with observations, at low masses the logarithmic slope is α ≈ 1.8{--}2, while the cutoff at high mass scales with the star formation rate (SFR). A related trend is a positive correlation between the surface density of the SFR and fraction of stars contained in massive clusters. Both trends indicate that the formation of massive star clusters is preferred during bursts of star formation. These bursts are often associated with major-merger events. We also find that the median timescale for cluster formation ranges from 0.5 to 4 Myr and decreases systematically with increasing star formation efficiency. Local variations in the gas density and cluster accretion rate naturally lead to the scatter of the overall formation efficiency by an order of magnitude, even when the instantaneous efficiency is kept constant. Comparison of the formation timescale with the observed age spread of young star clusters provides an additional important constraint on the modeling of star formation and feedback schemes.

Using Ab-Initio Calculations to Appraise Stm-Based - and Kink-Formation Energies

NASA Astrophysics Data System (ADS)

Feibelman, Peter J.

2001-03-01

Ab-initio total energies can and should be used to test the typically model-dependent results of interpreting STM morphologies. The benefits of such tests are illustrated here by ab-initio energies of step- and kink-formation on Pb and Pt(111) which show that the STM-based values of the kink energies must be revised. On Pt(111), the computed kink-energies for (100)- and (111)-microfacet steps are about 0.25 and 0.18 eV. These results imply a specific ratio of formation energies for the two step types, namely 1.14, in excellent agreement with experiment. If kink-formation actually cost the same energy on the two step types, an inference drawn from scanning probe observations of step wandering,(M. Giesen et al., Surf. Sci. 366, 229(1996).) this ratio ought to be 1. In the case of Pb(111), though computed energies to form (100)- and (111)-microfacet steps agree with measurement, the ab-initio kink-formation energies for the two step types, 41 and 60 meV, are 40-50% below experimental values drawn from STM images.(K. Arenhold et al., Surf. Sci. 424, 271(1999).) The discrepancy results from interpreting the images with a step-stiffness vs. kink-energy relation appropriate to (100) but not (111) surfaces. Good agreement is found when proper account of the trigonal symmetry of Pb(111) is taken in reinterpreting the step-stiffness data.

Mechanism of ultrasonic energy-assisted formation of V-, Y-shaped nano-structures in conjugated polymers.

PubMed

Majumdar, D; Maiti, R P; Basu, S; Saha, S K

2009-12-01

Recently, hydrocarbon-nanostructures from organic solvent using ultrasonic energy were reported. However, their formation-dynamics remained unexplored. Here, we describe a new technique to synthesize controlled nanostructures (V-, Y-shape) from nanorods of conducting polyaniline applying ultrasonic energy. To characterize the conducting state (emaraldine) of these polyaniline nanorods, electrical measurements have been carried out from which it is seen that there is a crossover from metallic to semiconductor as temperature increases. The observed crossover has been explained by the core-shell structure of the nanorods with core resistivity much higher than the shell resistivity. The nonlinear current-voltage behavior is attributed to the formation of alternate ordered/disordered chain segments along the length of the nanorods. We also propose a model to explore the mechanism of formation of these V-, Y-shaped nanostructures. It is believed that bubble-formation occurs in liquid due to ultrasonic vibration; and asymmetry in the bubble is created when formed near the solid surface leading to jet formation. Liquid jets of collapsing bubble move with incredible velocity (400 km/h); collide with the nanorod to cause fragmentations followed by V-, Y-shaped structure formation when the imparted kinetic energy of jets is comparable with elastic energy of fragments.

Energy storage properties and relaxor behavior of lead-free Ba1-xSm2x/3Zr0.15Ti0.85O3 ceramics.

PubMed

Sun, Zheng; Li, Lingxia; Yu, Shihui; Kang, Xinyu; Chen, Siliang

2017-10-24

Lead-free Ba 1-x Sm 2x/3 Zr 0.15 Ti 0.85 O 3 (BSZT) ceramics were synthesized by a solid state reaction route. The microstructure, dielectric relaxor behavior and energy storage properties of BSZT ceramics were studied. The growth of grain size was suppressed with the increase of Sm addition and kept in the submicrometer scale. Successive substitution of Sm 3+ for Ba 2+ disrupted the long-range dipole and promoted the increase of polar nano-region (PNR) size, resulting in the enhanced degree of relaxor behavior. The increasing PNR size also lead to the slimmer hysteresis loops and improved the energy storage efficiency. Furthermore, high saturated polarization (P max ) and low remnant polarization (P r ) were obtained due to the formation of defect dipoles, which facilitated the switch of PNRs and contributed to the enhancement of energy storage density. The x = 0.003 sample was found to exhibit a higher energy storage density of 1.15 J cm -3 and an energy storage efficiency of 92%. The result revealed that the BSZT ceramics may be a good candidate for energy storage application.

Emerging electrochemical energy conversion and storage technologies

NASA Astrophysics Data System (ADS)

Badwal, Sukhvinder; Giddey, Sarbjit; Munnings, Christopher; Bhatt, Anand; Hollenkamp, Tony

2014-09-01

Electrochemical cells and systems play a key role in a wide range of industry sectors. These devices are critical enabling technologies for renewable energy; energy management, conservation and storage; pollution control / monitoring; and greenhouse gas reduction. A large number of electrochemical energy technologies have been developed in the past. These systems continue to be optimized in terms of cost, life time and performance, leading to their continued expansion into existing and emerging market sectors. The more established technologies such as deep-cycle batteries and sensors are being joined by emerging technologies such as fuel cells, large format lithium-ion batteries, electrochemical reactors; ion transport membranes and supercapacitors. This growing demand (multi billion dollars) for electrochemical energy systems along with the increasing maturity of a number of technologies is having a significant effect on the global research and development effort which is increasing in both in size and depth. A number of new technologies, which will have substantial impact on the environment and the way we produce and utilize energy, are under development. This paper presents an overview of several emerging electrochemical energy technologies along with a discussion some of the key technical challenges.

Emerging electrochemical energy conversion and storage technologies

PubMed Central

Badwal, Sukhvinder P. S.; Giddey, Sarbjit S.; Munnings, Christopher; Bhatt, Anand I.; Hollenkamp, Anthony F.

2014-01-01

Electrochemical cells and systems play a key role in a wide range of industry sectors. These devices are critical enabling technologies for renewable energy; energy management, conservation, and storage; pollution control/monitoring; and greenhouse gas reduction. A large number of electrochemical energy technologies have been developed in the past. These systems continue to be optimized in terms of cost, life time, and performance, leading to their continued expansion into existing and emerging market sectors. The more established technologies such as deep-cycle batteries and sensors are being joined by emerging technologies such as fuel cells, large format lithium-ion batteries, electrochemical reactors; ion transport membranes and supercapacitors. This growing demand (multi billion dollars) for electrochemical energy systems along with the increasing maturity of a number of technologies is having a significant effect on the global research and development effort which is increasing in both in size and depth. A number of new technologies, which will have substantial impact on the environment and the way we produce and utilize energy, are under development. This paper presents an overview of several emerging electrochemical energy technologies along with a discussion some of the key technical challenges. PMID:25309898

Mineral-solution equilibria—III. The system Na 2OAl 2O 3SiO 2H 2OHCl

NASA Astrophysics Data System (ADS)

Popp, Robert K.; Frantz, John D.

1980-07-01

Chemical equilibrium between sodium-aluminum silicate minerals and chloride bearing fluid has been experimentally determined in the range 500-700°C at 1 kbar, using rapid-quench hydrothermal methods and two modifications of the Ag + AgCl acid buffer technique. The temperature dependence of the thermodynamic equilibrium constant ( K) for the reaction NaAlSi 3O 8 + HCl o = NaCl o + 1/2Al 2SiO 5, + 5/2SiO 2 + 1/2H 2O Albite Andalusite Qtz. K = (a NaCl o) /(a H 2O ) 1/2/(a HCl o) can be described by the following equation: log k = -4.437 + 5205.6/ T( K) The data from this study are consistent with experimental results reported by MONTOYA and HEMLEY (1975) for lower temperature equilibria defined by the assemblages albite + paragonite + quartz + fluid and paragonite + andalusite + quartz + fluid. Values of the equilibrium constants for the above reactions were used to estimate the difference in Gibbs free energy of formation between NaCl o and HCl o in the range 400-700°C and 1-2 kbar. Similar calculations using data from phase equilibrium studies reported in the literature were made to determine the difference in Gibbs free energy of formation between KCl o and HCl o. These data permit modelling of the chemical interaction between muscovite + kspar + paragonite + albite + quartz assemblages and chloride-bearing hydrothermal fluids.

An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface.

PubMed

Suleiman, Ibrahim A; Radny, Marian W; Gladys, Michael J; Smith, Phillip V; Mackie, John C; Kennedy, Eric M; Dlugogorski, Bogdan Z

2011-06-07

The effect of chlorine (Cl) chemisorption on the energetics and atomic structure of the Cu(001) surface over a wide range of chlorine pressures and temperatures has been studied using equilibrium ab initio atomistic thermodynamics to elucidate the formation of cuprous chloride (CuCl) as part of the Deacon reaction on copper metal. The calculated surface free energies show that the 1/2 monolayer (ML) c(2 × 2)-Cl phase with chlorine atoms adsorbed at the hollow sites is the most stable structure for a wide range of Cl chemical potential, in agreement with experimental observations. It is also found that at very low pressure and exposure, but elevated temperature, the 1/9 ML and 1/4 ML phases become the most stable. By contrast, a high coverage of Cl does not lead to thermodynamically stable geometries. The subsurface adsorption of Cl atoms, however, dramatically increases the stability of the 1 ML and 2 ML adsorption configurations providing a possible pathway for the formation of the bulk-chloride surface phases in the kinetic regime.

Phase fields of nickel silicides obtained by mechanical alloying in the nanocrystalline state

NASA Astrophysics Data System (ADS)

Datta, M. K.; Pabi, S. K.; Murty, B. S.

2000-06-01

Solid state reactions induced by mechanical alloying (MA) of elemental blends of Ni and Si have been studied over the entire composition range of the Ni-Si system. A monotonous increase of the lattice parameter of the Ni rich solid solution, Ni(Si), is observed with refinement of crystallite size. Nanocrystalline phase/phase mixtures of Ni(Si), Ni(Si)+Ni31Si12, Ni31Si12+Ni2Si, Ni2Si+NiSi and NiSi+Si, have been obtained during MA, over the composition ranges of 0-10, 10-28, 28-33, 33-50, and >50 at. % Si, respectively. The results clearly suggest that only congruent melting phases, Ni31Si12, Ni2Si, and NiSi form, while the formation of noncongruent melting phases, Ni3Si, Ni3Si2, and NiSi2, is bypassed in the nanocrystalline state. The phase formation during MA has been discussed based on thermodynamic arguments. The predicted phase fields obtained from effective free energy calculations are quite consistent with those obtained during MA.

Elastic properties, thermal stability, and thermodynamic parameters of MoAlB

NASA Astrophysics Data System (ADS)

Kota, Sankalp; Agne, Matthias; Zapata-Solvas, Eugenio; Dezellus, Olivier; Lopez, Diego; Gardiola, Bruno; Radovic, Miladin; Barsoum, Michel W.

2017-04-01

MoAlB is the first and, so far, the only transition-metal boride that forms alumina when heated in air and is thus potentially useful for high-temperature applications. Herein, the thermal stability in argon and vacuum atmospheres and the thermodynamic parameters of bulk polycrystalline MoAlB were investigated experimentally. At temperatures above 1708 K, in vacuum and inert atmospheres, this compound incongruently melts into the binary MoB and liquid aluminum metal as confirmed by differential thermal analysis, quenching experiments, x-ray diffraction, and scanning electron microscopy. Making use of that information together with heat-capacity measurements in the 4-1000-K temperature range—successfully modeled as the sum of lattice, electronic, and dilation contributions—the standard enthalpy, entropy, and free energy of formation are computed and reported for the full temperature range. The standard enthalpy of formation of MoAlB at 298 K was found to be -132 ±3.2 kJ/mol. Lastly, the thermal conductivity values are computed and modeled using a variation of the Slack model in the 300-1600-K temperature range.

Pulse sequences for efficient multi-cycle terahertz generation in periodically poled lithium niobate.

PubMed

Ravi, Koustuban; Schimpf, Damian N; Kärtner, Franz X

2016-10-31

The use of laser pulse sequences to drive the cascaded difference frequency generation of high energy, high peak-power and multi-cycle terahertz pulses in cryogenically cooled (100 K) periodically poled Lithium Niobate is proposed and studied. Detailed simulations considering the coupled nonlinear interaction of terahertz and optical waves (or pump depletion), show that unprecedented optical-to-terahertz energy conversion efficiencies > 5%, peak electric fields of hundred(s) of mega volts/meter at terahertz pulse durations of hundred(s) of picoseconds can be achieved. The proposed methods are shown to circumvent laser induced damage limitations at Joule-level pumping by 1µm lasers to enable multi-cycle terahertz sources with pulse energies > 10 milli-joules. Various pulse sequence formats are proposed and analyzed. Numerical calculations for periodically poled structures accounting for cascaded difference frequency generation, self-phase-modulation, cascaded second harmonic generation and laser induced damage are introduced. The physics governing terahertz generation using pulse sequences in this high conversion efficiency regime, limitations and practical considerations are discussed. It is shown that varying the poling period along the crystal length and further reduction of absorption can lead to even higher energy conversion efficiencies >10%. In addition to numerical calculations, an analytic formulation valid for arbitrary pulse formats and closed-form expressions for important cases are presented. Parameters optimizing conversion efficiency in the 0.1-1 THz range, the corresponding peak electric fields, crystal lengths and terahertz pulse properties are furnished.

Molecular Dynamics Simulation of Hydrogen Trapping on Sigma 5 Tungsten Grain Boundaries

NASA Astrophysics Data System (ADS)

Al-Shalash, Aws Mohammed Taha

Tungsten as a plasma facing material is the predominant contender for future Tokamak reactor environments. The interaction between the plasma particles and tungsten is crucial to be studied for successful usage and design of tungsten in the plasma facing components ensuring the reliability and longevity of the fusion reactors. The bombardment of the sigma 5 polycrystalline tungsten was modeled using the molecular dynamics simulation through the large-scale atomic/molecular massively parallel simulator (LAMMPS) code and Tersoff type interatomic potential. By simulating the operational conditions of the Tokamak reactors, the hydrogen trapping rate, implantation distribution, and bubble formation was investigated at various temperatures (300-1200 K) and various hydrogen incident energy (20-100 eV). The substrate's temperature increases the deflected H atoms, and increases the penetration depth for the ones that go through. As well, the lower temperature tungsten substrates retain more H atoms. Increasing the bombarded hydrogen's energy increases the trapping and retention rate and the depth of penetration. Another experiments were conducted to determine whether the Sigma5 grain boundary's (GB) location affects the trapping profiles in H. The findings are ranges from small effect on deflection rates at low H energies to no effect at high H energies. However, there is a considerable effect on shifting the trapping depth profile upward toward the surface when raising the GB closer to the surface. Hydrogen atoms are highly mobile on tungsten substrate, yet no bubble formation was witnessed.

COLLISIONS BETWEEN GRAVITY-DOMINATED BODIES. I. OUTCOME REGIMES AND SCALING LAWS

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

Leinhardt, Zoee M.; Stewart, Sarah T., E-mail: Zoe.Leinhardt@bristol.ac.uk, E-mail: sstewart@eps.harvard.edu

2012-01-20

Collisions are the core agent of planet formation. In this work, we derive an analytic description of the dynamical outcome for any collision between gravity-dominated bodies. We conduct high-resolution simulations of collisions between planetesimals; the results are used to isolate the effects of different impact parameters on collision outcome. During growth from planetesimals to planets, collision outcomes span multiple regimes: cratering, merging, disruption, super-catastrophic disruption, and hit-and-run events. We derive equations (scaling laws) to demarcate the transition between collision regimes and to describe the size and velocity distributions of the post-collision bodies. The scaling laws are used to calculate mapsmore » of collision outcomes as a function of mass ratio, impact angle, and impact velocity, and we discuss the implications of the probability of each collision regime during planet formation. Collision outcomes are described in terms of the impact conditions and the catastrophic disruption criteria, Q*{sub RD}-the specific energy required to disperse half the total colliding mass. All planet formation and collisional evolution studies have assumed that catastrophic disruption follows pure energy scaling; however, we find that catastrophic disruption follows nearly pure momentum scaling. As a result, Q*{sub RD} is strongly dependent on the impact velocity and projectile-to-target mass ratio in addition to the total mass and impact angle. To account for the impact angle, we derive the interacting mass fraction of the projectile; the outcome of a collision is dependent on the kinetic energy of the interacting mass rather than the kinetic energy of the total mass. We also introduce a new material parameter, c*, that defines the catastrophic disruption criteria between equal-mass bodies in units of the specific gravitational binding energy. For a diverse range of planetesimal compositions and internal structures, c* has a value of 5 {+-} 2; whereas for strengthless planets, we find c* = 1.9 {+-} 0.3. We refer to the catastrophic disruption criteria for equal-mass bodies as the principal disruption curve, which is used as the reference value in the calculation of Q*{sub RD} for any collision scenario. The analytic collision model presented in this work will significantly improve the physics of collisions in numerical simulations of planet formation and collisional evolution.« less

Magnetic slippery extreme icephobic surfaces

PubMed Central

Irajizad, Peyman; Hasnain, Munib; Farokhnia, Nazanin; Sajadi, Seyed Mohammad; Ghasemi, Hadi

2016-01-01

Anti-icing surfaces have a critical footprint on daily lives of humans ranging from transportation systems and infrastructure to energy systems, but creation of these surfaces for low temperatures remains elusive. Non-wetting surfaces and liquid-infused surfaces have inspired routes for the development of icephobic surfaces. However, high freezing temperature, high ice adhesion strength, and high cost have restricted their practical applications. Here we report new magnetic slippery surfaces outperforming state-of-the-art icephobic surfaces with a ice formation temperature of −34 °C, 2–3 orders of magnitude higher delay time in ice formation, extremely low ice adhesion strength (≈2 Pa) and stability in shear flows up to Reynolds number of 105. In these surfaces, we exploit the magnetic volumetric force to exclude the role of solid–liquid interface in ice formation. We show that these inexpensive surfaces are universal and can be applied to all types of solids (no required micro/nano structuring) with no compromise to their unprecedented properties. PMID:27824053

Formation of H̅ in p̅-Ps collisions embedded in plasmas

NASA Astrophysics Data System (ADS)

Ratnavelu, Kuru; Ghoshal, Arijit; Nayek, Sujay; Bhattacharya, Arka; Mohamed Kamali, Mohd Zahurin

2016-04-01

Screening effects of plasmas on the formation of antihydrogen (H̅) in an arbitrary s-state from the ground state of the positronium atom (Ps) by antiproton (p̅) impact have been studied within the framework of charge-conjugation and time-reversal invariance. Two types of plasma environments have been considered, namely weakly coupled plasma and dense quantum plasma. For weakly coupled plasma, the interactions among the charged particles in plasma have been represented by Debye-Huckel screening model, whereas for dense quantum plasma, interactions among the charged particles in plasma have been represented by exponential cosine-screened Coulomb potentials. Effects of plasma screening on the antihydrogen formation cross section have been studied in the energy range 15-400 keV of incident antiproton. For the free atomic case, our results agree well with some of the most accurate results available in the literature. Contribution to the Topical Issue "Advances in Positron and Electron Scattering", edited by Paulo Limao-Vieira, Gustavo Garcia, E. Krishnakumar, James Sullivan, Hajime Tanuma and Zoran Petrovic.

Kinetic Monte Carlo simulations of ion-induced ripple formation: Dependence on flux, temperature, and defect concentration in the linear regime

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

Chason, E.; Chan, W. L.; Bharathi, M. S.

Low-energy ion bombardment produces spontaneous periodic structures (sputter ripples) on many surfaces. Continuum theories describe the pattern formation in terms of ion-surface interactions and surface relaxation kinetics, but many features of these models (such as defect concentration) are unknown or difficult to determine. In this work, we present results of kinetic Monte Carlo simulations that model surface evolution using discrete atomistic versions of the physical processes included in the continuum theories. From simulations over a range of parameters, we obtain the dependence of the ripple growth rate, wavelength, and velocity on the ion flux and temperature. The results are discussedmore » in terms of the thermally dependent concentration and diffusivity of ion-induced surface defects. We find that in the early stages of ripple formation the simulation results are surprisingly well described by the predictions of the continuum theory, in spite of simplifying approximations used in the continuum model.« less

Formation of metal nanoparticles in MgF2, CaF2 and BaF2 crystals under the electron beam irradiation

NASA Astrophysics Data System (ADS)

Bochkareva, Elizaveta S.; Sidorov, Alexander I.; Yurina, Uliana V.; Podsvirov, Oleg A.

2017-07-01

It is shown experimentally that electron beam action with electrons energies of 50 and 70 keV on MgF2, CaF2 and BaF2 crystals results in local formation in the crystal near-surface layer of Mg, Ca or Ba nanoparticles which possess plasmon resonance. In the case of MgF2 spheroidal nanoparticles are formed, in the cases of CaF2 and BaF2 - spherical. The formation of metal nanoparticles is confirmed by computer simulation in dipole quasistatic approximation. The dependence of absorption via electron irradiation dose is non-linear. It is caused by the increase of nanoparticles concentration and by the increase of nanoparticles sizes during irradiation. In the irradiated zones of MgF2 crystals, for irradiation doses less than 80 mC/cm2, the intense luminescence in a visible range appears. The practical application of fabricated composite materials for multilevel optical information recording is discussed.

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

Elimelech, Orian; Liu, Jing; Plonka, Anna M.

Doping of nanocrystals (NCs) is a key, yet underexplored, approach for tuning of the electronic properties of semiconductors. An important route for doping of NCs is by vacancy formation. The size and concentration dependence of doping was studied in copper(I) sulfide (Cu2S) NCs through a redox reaction with iodine molecules (I2), which formed vacancies accompanied by a localized surface plasmon response. X-ray spectroscopy and diffraction reveal transformation from Cu2S to Cu-depleted phases, along with CuI formation. Greater reaction efficiency was observed for larger NCs. This behavior is attributed to interplay of the vacancy formation energy, which decreases for smaller sizedmore » NCs, and the growth of CuI on the NC surface, which is favored on well-defined facets of larger NCs. This doping process allows tuning of the plasmonic properties of a semiconductor across a wide range of plasmonic frequencies by varying the size of NCs and the concentration of iodine. Controlled vacancy doping of NCs may be used to tune and tailor semiconductors for use in optoelectronic applications.« less

Low energy ion-solid interactions and chemistry effects in a series of pyrochlores

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

Dong, Liyuan; Li, Yuhong; Devanathan, Ram

The effect of chemistry on low energy recoil events was investigated at 10 K for each type of atom in pyrochlores using molecular dynamics simulation. Contour plots of the threshold displacement energy (Ed) in Gd2Zr2O7 have been produced along more than 80 directions for each individual species. The Ed surface for each type of atom in Gd2Zr2O7 is highly anisotropic; Ed of Zr exhibits the largest degree of anisotropy, while that of O8b exhibits the smallest. The recommended values of Ed in Gd2Zr2O7 based on the observed minima are 56, 94 and 25 eV, respectively for Gd, Zr and O.more » The influence of cation radius on Ed in pyrochlores A2B2O7 (with A-site ranging from Lu3+ to La3+ and B-site ranging from Ti4+ to Ce4+) was also investigated along three directions [100], [110] and [111]. The Ed in pyrochlores strongly depended on the atom type, atom mass, knock-on direction, and lattice position. The defects produced after low energy displacement events included cation antisite defects, cation Frenkel pairs, anion Frenkel pairs, various vacancies and interstitials. Ce doping in pyrochlores may affect the radiation response, because it resulted in drastic changes in cation and anion displacement energies and formation of an unusual type of anti-site defect. This work demonstrates links between Ed and amorphization resistance.« less

Object Kinetic Monte Carlo Simulations of Radiation Damage In Bulk Tungsten

NASA Astrophysics Data System (ADS)

Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard; Roche, Kenneth; Kurtz, Richard; Wirth, Brian

2015-11-01

Results are presented for the evolution of radiation damage in bulk tungsten investigated using the object KMC simulation tool, KSOME, as a function of dose, dose rate and primary knock-on atom (PKA) energies in the range of 10 to 100 keV, at temperatures of 300, 1025 and 2050 K. At 300 K, the number density of vacancies changes minimally with dose rate while the number density of vacancy clusters slightly decreases with dose rate indicating that larger clusters are formed at higher dose rates. Although the average vacancy cluster size increases slightly, the vast majority exists as mono-vacancies. At 1025 K void lattice formation was observed at all dose rates for cascades below 60 keV and at lower dose rates for higher PKA energies. After the appearance of initial features of the void lattice, vacancy cluster density increased minimally while the average vacancy cluster size increases rapidly with dose. At 2050 K, no accumulation of defects was observed over a broad range of dose rates for all PKA energies studied in this work. Further comparisons of results of irradiation simulations at various dose rates and PKA spectra, representative of the High Flux Isotope Reactor and future fusion relevant irradiation facilities will be discussed. The U.S. Department of Energy, Office of Fusion Energy Sciences (FES) and Office of Advanced Scientific Computing Research (ASCR) has supported this study through the SciDAC-3 program.

Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO{sub 2} nanowires

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

Schoeters, Bob, E-mail: bob.schoeters@uantwerpen.be; IMEC, Kapeldreef 75, B-3001 Leuven; Leenaerts, Ortwin, E-mail: ortwin.leenaerts@uantwerpen.be

We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO{sub 2} core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the hostmore » atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO{sub 2} NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO{sub 2} core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell.« less

Action of Penetrating Radiation on Radio Parts,

DTIC Science & Technology

1984-05-24

the formation of the pair of particles the electron - positron . This process is called the effect of the formation of electron- positron pairs. Pair...formation can occur during the absorption 7-quantum with the energy, greater than total rest energy of electron and positron (more than the doubled...rest energy of electron, equal to 2mc 2=!.02 MeV). Positron (unstable elementary DOC - 83167601 PAGE 9 particle) in turn interacts with the electron of

New parameter-free polarization potentials in low-energy positron collisions

NASA Technical Reports Server (NTRS)

Jain, Ashok

1990-01-01

The polarization potential plays a decisive role in shaping up the cross sections in low energy positron collisions with atoms and molecules. However, its inclusion without involving any adjustable parameter, is still a challenge. Various other techniques employed so far for positron collisions are summarized, and a new, nonadjustable and very simple form of the polarization potential for positron-atom (molecule) collisions below the threshold of positronium formation is discussed. This new recently proposed potential is based on the correlation energy of a single positron in a homogeneous electron gas. The correlation energy was calculated by solving the Schrodinger equation of the positron-electron system and fitted to an analytical form in various ranges of the density parameter. In the outside region, the correlation energy is joined smoothly with the correct asymptotic form. This new positron correlation polarization (PCOP) potential was tested on several atomic and molecular targets such as the Ar, CO, and CH4. The results on the total and differential cross sections on these targets are shown along with the experimental data where available.

Organic photochemical storage of solar energy. Progress report, February 1, 1979-January 31, 1980

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

Jones, G. II

1980-02-01

Study of valence isomerization of organic compounds has focused on two mechanisms of photosensitization involving either electron donor-acceptor interaction or energy transfer. The quenching of fluorescent sensitizers by isomerizable substrates results in the formation of excited complexes. These sensitizer-substrate pairs are highly polarized, leading to changes in bond order for the substrates. For several substrates such as quadricyclene, hexamethyldewarbenzene, and a nonbornadiene derivative, this perturbation results in efficient valence isomerization. Isomerization observed on irradiation of charge transfer complexes of isomerizable substrates is consistent with a similar exciplex - template mechanism. The energy transfer mechanism of photosensitization has been studied bymore » measuring the temperature dependence of quantum yield for isomerization of dimethyl norbornadiene-2,3-dicarboxylate sensitized by benzanthrone. From temperature and quencher concentration profiles quenching constants have been obtained which are consistent with an endoergic triplet energy transfer mechanism. The thermal upconversion of the low energy triplet of benzanthrone results in a threefold increase in isomerization quantum yield over a 90/sup 0/ temperature range.« less

Ethylene Epoxidation with Nitrous Oxide over Fe-BTC Metal-Organic Frameworks: A DFT Study.

PubMed

Maihom, Thana; Choomwattana, Saowapak; Wannakao, Sippakorn; Probst, Michael; Limtrakul, Jumras

2016-11-04

The epoxidation of ethylene with N 2 O over the metal-organic framework Fe-BTC (BTC=1,3,5-benzentricarboxylate) is investigated by means of density functional calculations. Two reaction paths for the production of ethylene oxide or acetaldehyde are systematically considered in order to assess the efficiency of Fe-BTC for the selective formation of ethylene oxide. The reaction starts with the decomposition of N 2 O to form an active surface oxygen atom on the Fe site of Fe-BTC, which subsequently reacts with an ethylene molecule to form an ethyleneoxy intermediate. This intermediate can then be selectively transformed either by 1,2-hydride shift into the undesired product acetaldehyde or into the desired product ethylene oxide by way of ring closure of the intermediate. The production of ethylene oxide requires an activation energy of 5.1 kcal mol -1 , which is only about one-third of the activation energy of acetaldehyde formation (14.3 kcal mol -1 ). The predicted reaction rate constants for the formation of ethylene oxide in the relevant temperature range are approximately 2-4 orders of magnitude higher than those for acetaldehyde. Altogether, the results suggest that Fe-BTC is a good candidate catalyst for the epoxidation of ethylene by molecular N 2 O. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

A preference for edgewise interactions between aromatic rings and carboxylate anions: the biological relevance of anion-quadrupole interactions.

PubMed

Jackson, Michael R; Beahm, Robert; Duvvuru, Suman; Narasimhan, Chandrasegara; Wu, Jun; Wang, Hsin-Neng; Philip, Vivek M; Hinde, Robert J; Howell, Elizabeth E

2007-07-19

Noncovalent interactions are quite important in biological structure-function relationships. To study the pairwise interaction of aromatic amino acids (phenylalanine, tyrosine, tryptophan) with anionic amino acids (aspartic and glutamic acids), small molecule mimics (benzene, phenol or indole interacting with formate) were used at the MP2 level of theory. The overall energy associated with an anion-quadrupole interaction is substantial (-9.5 kcal/mol for a benzene-formate planar dimer at van der Waals contact distance), indicating the electropositive ring edge of an aromatic group can interact with an anion. Deconvolution of the long-range coplanar interaction energy into fractional contributions from charge-quadrupole interactions, higher-order electrostatic interactions, and polarization terms was achieved. The charge-quadrupole term contributes between 30 to 45% of the total MP2 benzene-formate interaction; most of the rest of the interaction arises from polarization contributions. Additional studies of the Protein Data Bank (PDB Select) show that nearly planar aromatic-anionic amino acid pairs occur more often than expected from a random angular distribution, while axial aromatic-anionic pairs occur less often than expected; this demonstrates the biological relevance of the anion-quadrupole interaction. While water may mitigate the strength of these interactions, they may be numerous in a typical protein structure, so their cumulative effect could be substantial.

Oxidation and alpha-case formation in Ti–6Al–2Sn–4Zr–2Mo alloy

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

Gaddam, Raghuveer, E-mail: raghuveer.gaddam@ltu.se; Sefer, Birhan; Pederson, Robert

2015-01-15

Isothermal heat treatments in ambient air were performed on wrought Ti–6Al–2Sn–4Zr–2Mo (Ti-6242) material at 500, 593 and 700°C for times up to 500 h. In the presence of oxygen at elevated temperatures simultaneous reactions occurred in Ti-6242 alloy, which resulted in the formation of an oxide scale and a layer with higher oxygen concentration (termed as alpha-case). Total weight gain analysis showed that there was a transition in the oxidation kinetics. At 500°C, the oxidation kinetics obeyed a cubic relationship up to 200 h and thereafter changed to parabolic at prolonged exposure times. At 593°C, it followed a parabolic relationship.more » After heat treatment at 700°C, the oxidation obeyed a parabolic relationship up to 200 h and thereafter changed to linear at prolonged exposure times. The observed transition is believed to be due to the differences observed in the oxide scale. The activation energy for parabolic oxidation was estimated to be 157 kJ/mol. In addition, alpha-case layer was evaluated using optical microscope, electron probe micro-analyser and microhardness tester. The thickness of the alpha-case layer was found to be a function of temperature and time, increasing proportionally, and following a parabolic relationship. The activation energy for the formation of alpha-case layer was estimated to be 153 kJ/mol. - Highlights: • Transition in oxidation kinetics was observed in Ti–6Al–2Sn–4Zr–2Mo alloy in the temperature range 500–700°C. • The activation energy for parabolic oxidation and for alpha-case formation is about 157 kJ/mol and 153 kJ/mol. • Thickness of alpha-case layer estimated by optical microscopy and electron probe microanalysis is comparable.« less

Exploring the Atmosphere of Neoproterozoic Earth: The Effect of O2 on Haze Formation and Composition

NASA Astrophysics Data System (ADS)

Hörst, Sarah M.; He, Chao; Ugelow, Melissa S.; Jellinek, A. Mark; Pierrehumbert, Raymond T.; Tolbert, Margaret A.

2018-05-01

Previous studies of haze formation in the atmosphere of the early Earth have focused on N2/CO2/CH4 atmospheres. Here, we experimentally investigate the effect of O2 on the formation and composition of aerosols to improve our understanding of haze formation on the Neoproterozoic Earth. We obtained in situ size, particle density, and composition measurements of aerosol particles produced from N2/CO2/CH4/O2 gas mixtures subjected to FUV radiation (115–400 nm) for a range of initial CO2/CH4/O2 mixing ratios (O2 ranging from 2 ppm to 0.2%). At the lowest O2 concentration (2 ppm), the addition increased particle production for all but one gas mixture. At higher oxygen concentrations (20 ppm and greater), particles are still produced, but the addition of O2 decreases the production rate. Both the particle size and number density decrease with increasing O2, indicating that O2 affects particle nucleation and growth. The particle density increases with increasing O2. The addition of CO2 and O2 not only increases the amount of oxygen in the aerosol, but it also increases the degree of nitrogen incorporation. In particular, the addition of O2 results in the formation of nitrate-bearing molecules. The fact that the presence of oxygen-bearing molecules increases the efficiency of nitrogen fixation has implications for the role of haze as a source of molecules required for the origin and evolution of life. The composition changes also likely affect the absorption and scattering behavior of these particles but optical property measurements are required to fully understand the implications for the effect on the planetary radiative energy balance and climate.

Unified interpretation of exciplex formation and marcus electron transfer on the basis of two-dimensional free energy surfaces.

PubMed

Murata, Shigeo; Tachiya, M

2007-09-27

The mechanism of exciplex formation proposed in a previous paper has been refined to show how exciplex formation and Marcus electron transfer (ET) in fluorescence quenching are related to each other. This was done by making simple calculations of the free energies of the initial (DA*) and final (D+A-) states of ET. First it was shown that the decrease in D-A distance can induce intermolecular ET even in nonpolar solvents where solvent orientational polarization is absent, and that it leads to exciplex formation. This is consistent with experimental results that exciplex is most often observed in nonpolar solvents. The calculation was then extended to ET in polar solvents where the free energies are functions of both D-A distance and solvent orientational polarization. This enabled us to discuss both exciplex formation and Marcus ET in the same D-A pair and solvent on the basis of 2-dimensional free energy surfaces. The surfaces contain more information about the rates of these reactions, the mechanism of fluorescence quenching by ET, etc., than simple reaction schemes. By changing the parameters such as the free energy change of reaction, solvent dielectric constants, etc., one can construct the free energy surfaces for various systems. The effects of free energy change of reaction and of solvent polarity on the mechanism and relative importance of exciplex formation and Marcus ET in fluorescence quenching can be well explained. The free energy surface will also be useful for discussion of other phenomena related to ET reactions.

Competence formation of engineering directions students in the field of energy saving as a way to create new generation technologies

NASA Astrophysics Data System (ADS)

Gilmanshin, I. R.; Gilmanshina, S. I.

2017-09-01

The urgency of the formation of competence in the field of energy saving in the process of studying engineering and technical disciplines at the university is substantiated. The author’s definition of the competence in the field of energy saving is given, allowing to consider the necessity of its formation among students - future engineers as a way to create technologies of a new generation. The essence of this competence is revealed. The system of work, pedagogical conditions and technologies of its formation in the conditions of the federal university is substantiated.

Heats of formation of phosphorus compounds determined by current methods of computational quantum chemistry

NASA Astrophysics Data System (ADS)

Haworth, Naomi L.; Bacskay, George B.

2002-12-01

The heats of formation of a range of phosphorus containing molecules (P2, P4, PH, PH2, PH3, P2H2, P2H4, PO, PO2, PO3, P2O, P2O2, HPO, HPOH, H2POH, H3PO, HOPO, and HOPO2) have been determined by high level quantum chemical calculations. The equilibrium geometries and vibrational frequencies were computed via density functional theory, utilizing the B3LYP/6-31G(2df,p) functional and basis set. Atomization energies were obtained by the application of ab initio coupled cluster theory with single and double excitations from (spin)-restricted Hartree-Fock reference states with perturbative correction for triples [CCSD(T)], in conjunction with cc-pVnZ basis sets (n=T, Q, 5) which include an extra d function on the phosphorus atoms and diffuse functions on the oxygens, as recommended by Bauschlicher [J. Phys. Chem. A 103, 11126 (1999)]. The valence correlated atomization energies were extrapolated to the complete basis limit and corrected for core-valence (CV) correlation and scalar relativistic effects, as well as for basis set superposition errors (BSSE) in the CV terms. This methodology is effectively the same as the one adopted by Bauschlicher in his study of PO, PO2, PO3, HPO, HOPO, and HOPO2. Consequently, for these molecules the results of this work closely match Bauschlicher's computed values. The theoretical heats of formation, whose accuracy is estimated as ranging from ±1.0 to ±2.5 kcal mol-1, are consistent with the available experimental data. The current set of theoretical data represent a convenient benchmark, against which the results of other computational procedures, such as G3, G3X, and G3X2, can be compared. Despite the fact that G3X2 [which is an approximation to the quadratic CI procedure QCISD(T,Full)/G3Xlarge] is a formally higher level theory than G3X, the heats of formation obtained by these two methods are found to be of comparable accuracy. Both reproduce the benchmark heats of formation on the average to within ±2 kcal mol-1 and, for these molecules at least, they are superior to the basic G3 method. The performance of G3X2 is further improved, however, by the incorporation of BSSE corrections in the CV component of the energies. All the G3n methods have difficulties, however, with molecules which have multiple or highly strained P-P bonds, such as P2 and P4.

In Vitro Effects of Sports and Energy Drinks on Streptococcus mutans Biofilm Formation and Metabolic Activity.

PubMed

Vinson, LaQuia A; Goodlett, Amy K; Huang, Ruijie; Eckert, George J; Gregory, Richard L

2017-09-15

Sports and energy drinks are being increasingly consumed and contain large amounts of sugars, which are known to increase Streptococcus mutans biofilm formation and metabolic activity. The purpose of this in vitro study was to investigate the effects of sports and energy drinks on S. mutans biofilm formation and metabolic activity. S. mutans UA159 was cultured with and without a dilution (1:3 ratio) of a variety of sports and energy drinks in bacterial media for 24 hours. The biofilm was washed, fixed, and stained. Biofilm growth was evaluated by reading absorbance of the crystal violet. Biofilm metabolic activity was measured by the biofilm-reducing XTT to a water-soluble orange compound. Gatorade Protein Recovery Shake and Starbucks Doubleshot Espresso Energy were found to significantly increase biofilm (30-fold and 22-fold, respectively) and metabolic activity (2-fold and 3-fold, respectively). However, most of the remaining drinks significantly inhibited biofilm growth and metabolic activity. Several sports and energy drinks, with sugars or sugar substitutes as their main ingredients inhibited S. mutans biofilm formation. Among the drinks evaluated, Gatorade Protein Recovery Chocolate Shake and Starbucks Doubleshot Energy appear to have cariogenic potential since they increased the biofilm formation and metabolic activity of S. mutans.

Hydrolysis of ZrCl4 and HfCl4: The Initial Steps in the High-Temperature Oxidation of Metal Chlorides to Produce ZrO2 and HfO2

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

Fang, Zongtang; Dixon, David A.

2013-03-08

The gas-phase hydrolysis of MCl4 (M = Zr, Hf) to produce the initial particles on the way to zirconia and hafnia nanoparticles has been studied with electronic structure theory. The potential energy surfaces, the themochemistry of the reaction species, and the reaction paths for the initial steps of MCl4 reacting with H2O have been calculated. The hydrolysis of MCl4 at higher temperatures begins with the formation of oxychlorohydroxides followed by the elimination of HCl instead of the direct production of MOCl2 and HCl or MO2 and HCl due to the substantial endothermicities associated with the formation of gas-phase MO2. Themore » structural properties and heats of formation of the reactants and products are consistent with the available experimental results. A number of metal oxychlorides (oxychlorohydroxides) intermediate clusters have been studied to assess their role in the production of MO2 nanoparticles. The calculated clustering reaction energies of those intermediates are highly exothermic, so they could be readily formed in the hydrolysis process. These intermediate clusters can be formed exothermically from metal oxychlorohydroxides by the elimination of one HCl or H2O molecule. Our calculations show that the mechanisms leading to the formation of MO2 nanoparticles are complicated and are accompanied by the potential production of a wide range of intermediates, as found for the production of TiO2 particles from the high-temperature oxidation of TiCl4.« less

Effects of Excess Carriers on Charged Defect Concentrations in Wide Bandgap Semiconductors

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

Alberi, Kirstin M; Scarpulla, Michael A.

Unintentional doping and doping limits in semiconductors are typically caused by compensating defects with low formation energies. Since the formation enthalpy of a charged defect depends linearly on the Fermi level, doping limits can be especially pronounced in wide bandgap semiconductors where the Fermi level can vary substantially. Introduction of non-equilibrium carrier concentrations during growth or processing alters the chemical potentials of band carriers and allows populations of charged defects to be modified in ways impossible at thermal equilibrium. We demonstrate that in the presence of excess carriers, the rates of carrier capture and emission involving a defect charge transitionmore » level determine the admixture of electron and hole quasi-Fermi levels involved in the formation enthalpy of non-zero charge defect states. To understand the range of possible responses, we investigate the behavior of a single donor-like defect as functions of extrinsic doping and charge transition level energy. We find that that excess carriers will increase the formation enthalpy of compensating defects for most values of the charge transition level in the bandgap. Thus, it may be possible to use non-equilibrium carrier concentrations to overcome limitations on doping imposed by native defects. Cases also exist in which the concentration of defects with the same charge polarity as the majority dopant is either left unchanged or actually increases. This surprising effect arises when emission rates are suppressed relative to the capture rates and is most pronounced in wide bandgap semiconductors. We provide guidelines for carrying out experimental tests of this model.« less

Effects of excess carriers on charged defect concentrations in wide bandgap semiconductors

NASA Astrophysics Data System (ADS)

Alberi, Kirstin; Scarpulla, Michael A.

2018-05-01

Unintentional doping and doping limits in semiconductors are typically caused by compensating defects with low formation energies. Since the formation enthalpy of a charged defect depends linearly on the Fermi level, doping limits can be especially pronounced in wide bandgap semiconductors where the Fermi level can vary substantially. Introduction of non-equilibrium carrier concentrations during growth or processing alters the chemical potentials of band carriers and allows populations of charged defects to be modified in ways impossible at thermal equilibrium. We demonstrate that in the presence of excess carriers, the rates of carrier capture and emission involving a defect charge transition level determine the admixture of electron and hole quasi-Fermi levels involved in the formation enthalpy of non-zero charge defect states. To understand the range of possible responses, we investigate the behavior of a single donor-like defect as functions of extrinsic doping and charge transition level energy. We find that that excess carriers will increase the formation enthalpy of compensating defects for most values of the charge transition level in the bandgap. Thus, it may be possible to use non-equilibrium carrier concentrations to overcome limitations on doping imposed by native defects. Cases also exist in which the concentration of defects with the same charge polarity as the majority dopant is either left unchanged or actually increases. This surprising effect arises when emission rates are suppressed relative to the capture rates and is most pronounced in wide bandgap semiconductors. We provide guidelines for carrying out experimental tests of this model.

Magnetic Nozzle Simulation Studies for Electric Propulsion

NASA Astrophysics Data System (ADS)

Tarditi, Alfonso

2010-11-01

Electric Propulsion has recently re-gained interest as one of the key technologies to enable NASA's long-range space missions. Options are being considered also in the field of aneutronic fusion propulsion for high-power electric thrusters. To support these goals the study of the exhaust jet in a plasma thruster acquires a critical importance because the need of high-efficiency generation of thrust. A model of the plasma exhaust has been developed with the 3D magneto-fluid NIMROD code [1] to study the physics of the plasma detachment in correlation with experimentally relevant configurations. The simulations show the role of the plasma diamagnetism and of the magnetic reconnection process in the formation of a detached plasma. Furthermore, in direct fusion-propulsion concepts high-energy (MeV range) fusion products have to be efficiently converted into a slower and denser plasma jet (with specific impulse down to few 1000's seconds, for realistic missions in the Solar System). For this purpose, a two-stage conversion process is being modeled where high-energy ions are non-adiabatically injected and confined into a magnetic duct leading to the magnetic nozzle, transferring most of their energy into their gyro-motion and drifting at slower speed along with the plasma propellant. The propellant acquires then thermal energy that gets converted into the direction of thrust by the magnetic nozzle. [1] C. R. Sovinec et al., J. Comput. Phys. 195, 355 (2004).

Evaluation of a lithium formate EPR dosimetry system for dose measurements around {sup 192}Ir brachytherapy sources

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

Antonovic, Laura; Gustafsson, Haakan; Alm Carlsson, Gudrun

2009-06-15

A dosimetry system using lithium formate monohydrate (HCO{sub 2}Li{center_dot}H{sub 2}O) as detector material and electron paramagnetic resonance (EPR) spectroscopy for readout has been used to measure absorbed dose distributions around clinical {sup 192}Ir sources. Cylindrical tablets with diameter of 4.5 mm, height of 4.8 mm, and density of 1.26 g/cm{sup 3} were manufactured. Homogeneity test and calibration of the dosimeters were performed in a 6 MV photon beam. {sup 192}Ir irradiations were performed in a PMMA phantom using two different source models, the GammaMed Plus HDR and the microSelectron PDR-v1 model. Measured absorbed doses to water in the PMMA phantommore » were converted to the corresponding absorbed doses to water in water phantoms of dimensions used by the treatment planning systems (TPSs) using correction factors explicitly derived for this experiment. Experimentally determined absorbed doses agreed with the absorbed doses to water calculated by the TPS to within {+-}2.9%. Relative standard uncertainties in the experimentally determined absorbed doses were estimated to be within the range of 1.7%-1.3% depending on the radial distance from the source, the type of source (HDR or PDR), and the particular absorbed doses used. This work shows that a lithium formate dosimetry system is well suited for measurements of absorbed dose to water around clinical HDR and PDR {sup 192}Ir sources. Being less energy dependent than the commonly used thermoluminescent lithium fluoride (LiF) dosimeters, lithium formate monohydrate dosimeters are well suited to measure absorbed doses in situations where the energy dependence cannot easily be accounted for such as in multiple-source irradiations to verify treatment plans. Their wide dynamic range and linear dose response over the dose interval of 0.2-1000 Gy make them suitable for measurements on sources of the strengths used in clinical applications. The dosimeter size needs, however, to be reduced for application to single-source dosimetry.« less

PheniX: A New Vision for the Hard X-ray Sky

NASA Technical Reports Server (NTRS)

Roques, Jean-Pierre; Jourdain, Elisabeth; Bassani, Loredana; Bazzano, Angela; Belmont, Renaud; Bird, A. J.; Caroli, E.; Chauvin, M.; Clark, D.; Gehrels, N.;

PheniX: a new vision for the hard X-ray sky

NASA Astrophysics Data System (ADS)

Roques, Jean-Pierre; Jourdain, Elisabeth; Bassani, Loredana; Bazzano, Angela; Belmont, Renaud; Bird, A. J.; Caroli, E.; Chauvin, M.; Clark, D.; Gehrels, N.; Goerlach, U.; Harrisson, F.; Laurent, P.; Malzac, J.; Medina, P.; Merloni, A.; Paltani, S.; Stephen, J.; Ubertini, P.; Wilms, J.

2012-10-01

We are proposing a mission devoted to high energy X-ray astronomy that is based on a focusing telescope operating in the 1-200 keV energy range but optimized for the hard X-ray range. The main scientific topics concern: Physics of compact objects: The proximity of compact objects provides a unique laboratory to study matter and radiation in extreme conditions of temperature and density in strong gravitational environment. The emission of high energy photons from these objects is far from being understood. The unprecedented sensitivity in the high energy domain will allow a precise determination of the non-thermal processes at work in the vicinity of compact objects. The full 1-200 keV energy coverage will be ideal to disentangle the emission processes produced in the spacetime regions most affected by strong-gravity, as well as the physical links: disk-thermal emission-iron line-comptonisation-reflection-non-thermal emission-jets. Neutron stars-magnetic field-cyclotron lines: Time resolved spectroscopy (and polarimetry) at ultra-high sensitivity of AXP, milliseconds pulsars and magnetars will give new tools to study the role of the synchrotron processes at work in these objects. Cyclotron lines-direct measurement of magnetic filed-equation of state constraints-short bursts-giant flares could all be studied with great details. AGN: The large sensitivity improvement will provide detailed spectral properties of the high energy emission of AGN's. This will give a fresh look to the connection between accretion and jet emission and will provide a new understanding of the physical processes at work. Detection of high-redshift active nuclei in this energy range will allow to introduce an evolutionary aspect to high-energy studies of AGN, probing directly the origin of the Cosmic X-ray Background also in the non-thermal range (> 20 keV). Element formation-Supernovae: The energy resolution achievable for this mission (<0.5 keV) and a large high energy effective area are ideally suited for the 44Ti line study (68 and 78 keV). This radioactive nuclei emission will give an estimate of their quantities and speed in their environment. In addition the study of the spatial structure and spectral emission of SNR will advance our knowledge of the dynamics of supernovae explosions, of particles acceleration mechanisms and how the elements are released in the interstellar medium. Instrumental design: The progress of X-ray focusing optics techniques allows a major step in the instrumental design: the collecting area becomes independent of the detection area. This drastically reduces the instrumental background and will open a new era. The optics will be based on depth-graded multi-layer mirrors in a Wolter I configuration. To obtain a significant effective area in the hundred of keV range a focal length in the 40-50 meters range (attainable with a deployable mast) is needed. In addition such a mission could benefit from recent progress made on mirror coating. We propose to cover the 1-200 keV energy range with a single detector, a double-sided Germanium strip detector operating at 80 K. The main features will be: (a) good energy resolution (.150 keV at 5 keV and <.5 keV at 100 keV), (b) 3 dimensional event localization with a low number of electronic chains, (c) background rejection by the 3D localization, (d) polarisation capabilities in the Compton regime.

Application of classical thermodynamic principles to the study of oceanic overturning circulation

NASA Astrophysics Data System (ADS)

Gade, Herman G.; Gustafsson, Karin E.

2004-08-01

Stationary deep-reaching overturning circulation in the ocean is studied by means of classical thermodynamic methods employing closed cycles in pV-space (p, pressure; V, volume). From observed (or computed) density fields, the pV-method may be used to infer the power required for driving a circulation with a given mass flux, or, if the available power is known, the resulting mass flux of the circulation may be assessed. Here, the circulation is assumed to be driven by diapycnal mixing caused by internal disturbances of meteorological and tidal origin and from transfer of geothermal heat through the ocean bottom. The analysis is developed on the basis that potential energy produced by any of these mechanisms is available for driving a circulation of the water masses above its level of generation. The method also takes into account secondary generated potential energy resulting from turbulence developed by the ensuing circulation.Models for different types of circulation are developed and applied to four types of hemispheric circulation with deep-water formation, convection and sinking in an idealized North Atlantic. Our calculations show that the energy input must exceed 15 J kg1 for a cycle to the bottom to exist. An energy supply of 2 TW would in that case support a constant vertical mass flux of 3.2 G kg s1 (3.1 Sv). Computed mass fluxes reaching the surface in the subtropics, corresponding to the same energy input, range between 2.3 5.2 G kg s1, depending on the type of convection/sinking involved. Much higher flux values ensue with ascending water masses reaching the surface at higher geographical latitudes.The study reveals also that compressibility of sea water does not enhance the circulation. An incompressible system, operating within the same mass flux and temperature range, would require about 25% less energy supply, provided that the circulation comprises the same water masses. It is furthermore shown that the meridional distribution of surface salinity, with higher values in the tropics and lower values in regions of deep-water formation, actually enhances the circulation in comparison with one of a more uniform surface salinity. With a homohaline North Atlantic, operating within the same temperature range as presently observed, an increase of 66% of power supply would be required in order that the mass flux of the overturning circulation should remain the same.

Sulfonamidation of Aryl and Heteroaryl Halides through Photosensitized Nickel Catalysis.

PubMed

Kim, Taehoon; McCarver, Stefan J; Lee, Chulbom; MacMillan, David W C

2018-03-19

Herein we report a highly efficient method for nickel-catalyzed C-N bond formation between sulfonamides and aryl electrophiles. This technology provides generic access to a broad range of N-aryl and N-heteroaryl sulfonamide motifs, which are widely represented in drug discovery. Initial mechanistic studies suggest an energy-transfer mechanism wherein C-N bond reductive elimination occurs from a triplet excited Ni II complex. Late-stage sulfonamidation in the synthesis of a pharmacologically relevant structure is also demonstrated. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Method for manufacturing glass frit

DOEpatents

Budrick, Ronald G.; King, Frank T.; Nolen, Jr., Robert L.; Solomon, David E.

1977-01-01

A method of manufacturing a glass frit for use in the manufacture of uniform glass microspheres to serve as containers for laser fusion fuel to be exposed to laser energy which includes the formation of a glass gel which is then dried, pulverized, and very accurately sized to particles in a range of, for example, 125 to 149 micrometers. The particles contain an occluded material such as urea which expands when heated. The sized particles are washed, dried, and subjected to heat to control the moisture content prior to being introduced into a system to form microspheres.

Investigation of the nanoscale two-component ZnS-ZnO heterostructures by means of HR-TEM and X-ray based analysis

NASA Astrophysics Data System (ADS)

Pankin, I. A.; Polozhentsev, O. E.; Soldatov, M. A.; Bugaev, A. L.; Tsaturyan, A.; Lomachenko, K. A.; Guda, A. A.; Budnyk, A. P.; Lamberti, C.; Soldatov, A. V.

2018-06-01

This article is devoted to the spectroscopic characterization of ZnS-ZnO nanoscale heterostructures synthesized by the microwave-assisted solvothermal method. The synthesized samples were investigated by means of X-ray powder diffraction (XRPD), high energy resolution fluorescence detected X-ray absorption near-edge-structure (HERFD-XANES) spectroscopy, valence-to-core X-ray emission spectroscopy (VtC-XES) and high resolution transmission electron microscopy (HR-TEM) as well as energy dispersive X-ray spectroscopy (EDX). The average crystallite size estimated by the broadening of XRPD peaks increases from 2.7 nm to 3.7 nm in the temperature range from 100 °C to 150 °C. HR-TEM images show that nanoparticles are arranged in aggregates with the 60-200 nm size. Theoretical estimation shows that the systems synthesized at higher temperatures more prone to the agglomeration. The full profile Reitveld analysis of XRPD data reveals the formation of hexagonal zinc sulfide structure, whereas electron diffraction data reveal also the formation of cubic zinc sulfide and claim the polymorphous character of the system. High energy resolution Zn K-edge XANES data unambiguously demonstrate the presence of a certain amount of the zinc oxide which is likely to have an amorphous structure and could not be detected by XRPD. Qualitative analysis of XANES data allows deriving ZnS/ZnO ratio as a function of synthesis temperature. EDX analysis depicts homogeneous distribution of ZnS and amorphous ZnO phases across the conglomerates. A complementary element-selective valence to core X-ray emission spectroscopy evidences formation of two-component system and confirms estimations of ZnS/ZnO fractions obtained by linear combination fit of XANES data.

High-Burnup-Structure (HBS): Model Development in MARMOT for HBS Formation and Stability Under Radiation and High Temperature

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

Ahmed, K.; Bai, X.; Zhang, Y.

2016-09-01

A detailed phase field model for the formation of High Burnup Structure (HBS) was developed and implemented in MARMOT. The model treats the HBS formation as an irradiation-induced recrystallization. The model takes into consideration the stored energy associated with dislocations formed under irradiation. The accumulation of radiation damage, hence, increases the system free energy and triggers recrystallization. The increase in the free energy due to the formation of new grain boundaries is offset by the reduction in the free energy by creating dislocation-free grains at the expense of the deformed grains. The model was first used to study the growthmore » of recrystallized flat and circular grains. The model reults were shown to agree well with theorrtical predictions. The case of HBS formation in UO2 was then investigated. It was found that a threshold dislocation density of (or equivalently a threshold burn-up of 33-40 GWd/t) is required for HBS formation at 1200K, which is in good agrrement with theory and experiments. In future studies, the presence of gas bubbles and their effect on the formation and evolution of HBS will be considered.« less

Negative-ion formation in the explosives RDX, PETN, and TNT using the Reversal Electron Attachment Detection (READ) technique

NASA Technical Reports Server (NTRS)

Chutijian, Ara; Boumsellek, S.; Alajajian, S. H.

1992-01-01

In the search for high sensitivity and direct atmospheric sampling of trace species, techniques have been developed such as atmospheric-sampling, glow-discharge ionization (ASGDI), corona discharge, atmospheric pressure ionization (API), electron-capture detection (ECD), and negative-ion chemical ionization (NICI) that are capable of detecting parts-per-billion to parts-per-trillion concentrations of trace species. These techniques are based on positive- or negative-ion formation via charge-transfer to the target, or electron capture under multiple-collision conditions in a Maxwellian distribution of electron energies at the source temperature. One drawback of the high-pressure, corona- or glow-discharge devices is that they are susceptible to interferences either through indistinguishable product masses, or through undesired ion-molecule reactions. The ASGDI technique is relatively immune from such interferences, since at target concentrations of less than 1 ppm the majority of negative ions arises via electron capture rather than through ion-molecule chemistry. A drawback of the conventional ECD, and possibly of the ASGDI, is that they exhibit vanishingly small densities of electrons with energies in the range 0-10 millielectron volts (meV), as can be seen from a typical Maxwellian electron energy distribution function at T = 300 K. Slowing the electrons to these subthermal (less than 10 meV) energies is crucial, since the cross section for attachment of several large classes of molecules is known to increase to values larger than 10(exp -12) sq cm at near-zero electron energies. In the limit of zero energy these cross sections are predicted to diverge as epsilon(exp -1/2), where epsilon is the electron energy. In order to provide a better 'match' between the electron energy distribution function and attachment cross section, a new concept of attachment in an electrostatic mirror was developed. In this scheme, electrons are brought to a momentary halt by reversing their direction with electrostatic fields. At this turning point the electrons have zero or near-zero energy. A beam of target molecules is introduced, and the resultant negative ions extracted. This basic idea has been recently improved to allow for better reversal geometry, higher electron currents, lower backgrounds, and increased negative-ion extraction efficiency. We present herein application of the so-called reversal electron attachment detector (READ) to the study of negative-ion formation in the explosives molecules RDX, PETN, and TNT under single-collision conditions.

Thermodynamic properties of calcium-bismuth alloys determined by emf measurements

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

Kim, H; Boysen, DA; Bradwell, DJ

2012-01-15

The thermodynamic properties of Ca-Bi alloys were determined by electromotive force (emf) measurements to assess the suitability of Ca-Bi electrodes for electrochemical energy storage applications. Emf was measured at ambient pressure as a function of temperature between 723 K and 1173 K using a Ca(s)vertical bar CaF2(s)vertical bar Ca(in Bi) cell for twenty different Ca-Bi alloys spanning the entire range of composition from chi(Ca) = 0 to 1. Reported are the temperature-independent partial molar entropy and enthalpy of calcium for each Ca-Bi alloy. Also given are the measured activities of calcium, the excess partial molar Gibbs energy of bismuth estimatedmore » from the Gibbs-Duhem equation, and the integral change in Gibbs energy for each Ca-Bi alloy at 873 K, 973 K, and 1073 K. Calcium activities at 973 K were found to be nearly constant at a value a(Ca) = 1 x 10(-8) over the composition range chi(Ca) = 0.32-0.56, yielding an emf of similar to 0.77 V. Above chi(Ca) = 0.62 and coincident with Ca5Bi3 formation, the calcium activity approached unity. The Ca-Bi system was also characterized by differential scanning calorimetry over the entire range of composition. Based upon these data along with the emf measurements, a revised Ca-Bi binary phase diagram is proposed. (C) 2011 Elsevier Ltd. All rights reserved.« less

Effect of mechanical loading on the electrical durability of polymers

NASA Astrophysics Data System (ADS)

Slutsker, A. I.; Veliev, T. M.; Alieva, I. K.; Alekperov, V. A.; Polikarpov, Yu. I.; Karov, D. D.

2017-01-01

A decrease in the electrical durability, which is defined as an amount of time required for dielectric breakdown at a constant electric field strength, of polyethylene and Lavsan (polyethylene terephthalate) films under tensile loading is registered in a temperature range from 100 to 300 K. It is established that the pulling apart of the axes of neighbor chain molecules in consequence of tensile loading gives rise to a decrease in the energy level of the intermolecular electron traps. In the amorphous region of a polymer, this accelerates the release of electrons from the traps through over-barrier transitions at higher temperatures ranging from about 230 to 350 K and quantum tunneling transitions at lower temperatures in the range from about 80 to 200 K. As a result, the time required for the formation of a critical space charge, i.e., the waiting period of dielectric breakdown, decreases, which means a reduction in the electrical durability of polymers.

Relativistic Many-Body Approach to Calculating Radiation and Autoionization Probabilities, Electron Collision Strengths For Multicharged Ions in a Plasma: Debae Approximation

NASA Astrophysics Data System (ADS)

Glushkov, Alexander; Loboda, Andrey; Nikola, Ludmila

2011-10-01

We present the uniform energy approach, formally based on the gauge-invariant relativistic many-body perturbation theory for the calculation of the radiative and autoionization probabilities, electron collision strengths and rate coefficients in a multicharged ions (in a collisionally pumped plasma). An account for the plasma medium influence is carried out within a Debae shielding approach. The aim is to study, in a uniform manner, elementary processes responsible for emission-line formation in a plasma. The energy shift due to the collision is arisen at first in the second PT order in the form of integral on the scattered electron energy. The cross-section is linked with imaginary part of the scattering energy shift. The electron collision excitation cross-sections and rate coefficients for some plasma Ne-, Ar-like multicharged ions are calculated within relativistic energy approach. We present the results of calculation the autoionization resonances energies and widths in heavy He-like multicharged ions and rare-earth atoms of Gd and Tm. To test the results of calculations we compare the obtained data for some Ne-like ions with other authors' calculations and available experimental data for a wide range of plasma conditions.

Magnetic Excitations of Stripes

NASA Astrophysics Data System (ADS)

Yao, Daoxin; Carlson, Erica; Campbell, David

2005-03-01

Competing tendencies in electronic systems with strong correlations can lead to spontaneous nanoscale structure, pattern formation, and even long-range spatial order. There has been continued interest in various ``stripe'' phases of electrons, as well as more recent interest in possible ``checkerboard'' patterns. New experimental techniques allow for the extraction of detailed and reproducible neutron scattering spectra in copper oxide superconductors and related nickelate compounds. We discuss the magnetic excitations of well-ordered stripe phases, including the high energy magnetic excitations of recent interest and possible connections to the ``resonance peak'' in cuprate superconductors. Using a suitably parametrized Heisenberg model and spin wave theory, we study a variety of possible stripe configurations, including vertical, diagonal, staircase, and zigzag stripes. We calculate the expected neutron scattering intensities as a function of energy and momentum. Constant energy cuts at high energy often reveal a square-like scattering pattern, and occasionally a circular pattern. Bond-centered stripes have weight gathered near (pi,pi) at low energy, indicating that only part of the spin wave cone is expected to be resolvable experimentally. In addition, we present a litmus test for experimentally distinguishing bond-centered stripes from site-centered stripes using low energy data.

76 FR 43679 - Filing via the Internet; Notice of Additional File Formats for efiling

Federal Register 2010, 2011, 2012, 2013, 2014

2011-07-21

... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Docket No. RM07-16-000] Filing via the Internet; Notice of Additional File Formats for efiling Take notice that the Commission has added to its list of acceptable file formats the four-character file extensions for Microsoft Office 2007/2010...

Inefficient jet-induced star formation in Centaurus A. High resolution ALMA observations of the northern filaments

NASA Astrophysics Data System (ADS)

Salomé, Q.; Salomé, P.; Miville-Deschênes, M.-A.; Combes, F.; Hamer, S.

2017-12-01

NGC 5128 (Centaurus A) is one of the best targets to study AGN feedback in the local Universe. At 13.5 kpc from the galaxy, optical filaments with recent star formation lie along the radio jet direction. This region is a testbed for positive feedback, here through jet-induced star formation. Atacama Pathfinder EXperiment (APEX) observations have revealed strong CO emission in star-forming regions and in regions with no detected tracers of star formation activity. In cases where star formation is observed, this activity appears to be inefficient compared to the Kennicutt-Schmidt relation. We used the Atacama Large Millimeter/submillimeter Array (ALMA) to map the 12CO(1-0) emission all along the filaments of NGC 5128 at a resolution of 1.3'' 23.8pc. We find that the CO emission is clumpy and is distributed in two main structures: (i) the Horseshoe complex, located outside the HI cloud, where gas is mostly excited by shocks and where no star formation is observed, and (ii) the Vertical filament, located at the edge of the HI shell, which is a region of moderate star formation. We identified 140 molecular clouds using a clustering method applied to the CO data cube. A statistical study reveals that these clouds have very similar physical properties, such as size, velocity dispersion, and mass, as in the inner Milky Way. However, the range of radius available with the present ALMA observations does not enable us to investigate whether or not the clouds follow the Larson relation. The large virial parameter αvir of the clouds suggests that gravity is not dominant and clouds are not gravitationally unstable. Finally, the total energy injection in the northern filaments of Centaurus A is of the same order as in the inner part of the Milky Way. The strong CO emission detected in the northern filaments is an indication that the energy injected by the jet acts positively in the formation of dense molecular gas. The relatively high virial parameter of the molecular clouds suggests that the injected kinetic energy is too strong for star formation to be efficient. This is particularly the case in the horseshoe complex, where the virial parameter is the largest and where strong CO is detected with no associated star formation. This is the first evidence of AGN positive feedback in the sense of forming molecular gas through shocks, associated with low star formation efficiency due to turbulence injection by the interaction with the radio jet. This paper makes use of the following ALMA data: ADS/JAO.ALMA#2015.1.01019.S.The full Table A.1 and a catalogue of the molecular clouds are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/608/A98

The optical communication link outage probability in satellite formation flying

NASA Astrophysics Data System (ADS)

Arnon, Shlomi; Gill, Eberhard

2014-02-01

In recent years, several space systems consisting of multiple satellites flying in close formation have been proposed for various purposes such as interferometric synthetic aperture radar measurement (TerraSAR-X and the TanDEM-X), detecting extra-solar earth-like planets (Terrestrial Planet Finder-TPF and Darwin), and demonstrating distributed space systems (DARPA F6 project). Another important purpose, which is the concern of this paper, is for improving radio frequency communication to mobile terrestrial and maritime subscribers. In this case, radio frequency signals from several satellites coherently combine such that the received/transmit signal strength is increased proportionally with the number of satellites in the formation. This increase in signal strength allows to enhance the communication data rate and/or to reduce energy consumption and the antenna size of terrestrial mobile users' equipment. However, a coherent combination of signals without aligning the phases of the individual communication signals interrupts the communication and outage link between the satellites and the user. The accuracy of the phase estimation is a function of the inter-satellite laser ranging system performance. This paper derives an outage probability model of a coherent combination communication system as a function of the pointing vibration and jitter statistics of an inter-satellite laser ranging system tool. The coherent combination probability model, which could be used to improve the communication to mobile subscribers in air, sea and ground is the main importance of this work.

Mineralogical, micromorphological and geochemical transformations in the initial steps of the weathering process of charnockite from the Caparaó Range, southeastern Brazil

NASA Astrophysics Data System (ADS)

Soares, Caroline Cibele Vieira; Varajão, Angélica Fortes Drummond Chicarino; Varajão, César Augusto Chicarino; Boulangé, Bruno

2014-12-01

X-ray diffraction (XRD), X-ray Fluorescence (XRF), optical microscopy, Scanning Electron Microscopy coupled with Energy Dispersive Spectrometry (SEM-EDS) and Electron Probe micro-analyser (EPMA) and Wavelength-Dispersive Spectroscopy (WDS) were conducted on charnockite from the Caparaó Suite and its alteration cortex to determine the mineralogical, micromorphological and geochemical transformations resulting from the weathering process. The hydrolysis of the charnockite occurred in different stages, in accordance with the order of stability of the minerals with respect to weathering: andesine/orthopyroxene, pargasite and alkali feldspar. The rock modifications had begun with the formation of a layer of incipient alteration due to the percolation of weathering solutions first in the pressure relief fractures and then in cleavage and mineral edges. The iron exuded from ferromagnesian minerals precipitated in the intermineral and intramineral discontinuities. The layer of incipient alteration evolves into an inner cortex where the plagioclase changes into gibbsite by direct alitisation, the ferromagnesian minerals initiate the formation of goethitic boxworks with kaolinitic cores, and the alkali feldspar initiates indirect transformation into gibbsite, forming an intermediate phase of illite and kaolinite. In the outer cortex, mostly traces of alkali feldspar remain, and they are surrounded by goethite and gibbsite as alteromorphics, characterising the formation of the isalteritic horizon that occurs along the slope and explains the bauxitization process at the Caparaó Range, SE Brazil.

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.

Life cycle assessment of cheese production process in a small-sized dairy industry in Brazil.

PubMed

Santos, Hudson Carlos Maia; Maranduba, Henrique Leonardo; de Almeida Neto, José Adolfo; Rodrigues, Luciano Brito

2017-02-01

Current research identifies, analyzes, and suggests improvements for minimizing environmental impacts in the manufacture of cheese using the life cycle assessment. Data collection and development of the inventory were performed in a small-sized dairy industry in Brazil. A cradle-to-gate approach was conducted based on the primary data from cheese production and secondary data from databases. The ReCiPe method was used for the impact assessment, considering the categories climate change, ozone depletion, terrestrial acidification, freshwater eutrophication, photochemical oxidant formation, particulate matter formation, water depletion, and fossil depletion. A sensitivity analysis was performed including evaluations of different fuels for generating thermal energy, strategies for cleaning of dairy plant and utensils, variations in the way of cheese production based on the fat content, and production percentage changes. The results showed that the skimmed milk and thermal energy productions, electricity usage, and water consumptions were the main elementary flows. The pallet residues showed the best to be used as fuel for thermal energy. Detergent combinations did not influence the impact categories. There was a direct relationship between fat content range (20 to 30%) and the contribution in six impact categories. Changes from 20% in cheese allocation factor influenced the impact assessment results. LCA allowed identifying the main elementary flow of cheese production, providing valuable information with the potential to verify opportunities for on-site improvements.

A first-principles core-level XPS study on the boron impurities in germanium crystal

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

Yamauchi, Jun; Yoshimoto, Yoshihide; Suwa, Yuji

2013-12-04

We systematically investigated the x-ray photoelectron spectroscopy (XPS) core-level shifts and formation energies of boron defects in germanium crystals and compared the results to those in silicon crystals. Both for XPS core-level shifts and formation energies, relationship between defects in Si and Ge is roughly linear. From the similarity in the formation energy, it is expected that the exotic clusters like icosahedral B12 exist in Ge as well as in Si.

Using geothermal energy to heat a portion of a formation for an in situ heat treatment process

DOEpatents

Pieterson, Roelof; Boyles, Joseph Michael; Diebold, Peter Ulrich

2010-06-08

Methods of using geothermal energy to treat subsurface formations are described herein. Methods for using geothermal energy to treat a subsurface treatment area containing or proximate to hydrocarbons may include producing geothermally heated fluid from at least one subsurface region. Heat from at least a portion of the geothermally heated fluid may be transferred to the subsurface treatment area to heat the subsurface treatment area. At least some hydrocarbon fluids may be produced from the formation.

The Magnetic Recoil Spectrometer for time-resolved neutron measurements (MRSt) at the NIF

NASA Astrophysics Data System (ADS)

Parker, C. E.; Frenje, J. A.; Wink, C. W.; Gatu Johnson, M.; Lahmann, B.; Li, C. K.; Seguin, F. H.; Petrasso, R. D.; Hilsabeck, T. J.; Kilkenny, J. D.; Bionta, R.; Casey, D. T.; Khater, H. Y.; Forrest, C. J.; Glebov, V. Yu.; Sorce, C.; Hares, J. D.; Siegmund, O. H. W.

2017-10-01

The next-generation Magnetic Recoil Spectrometer, called MRSt, will provide time-resolved measurements of the DT-neutron spectrum. These measurements will provide critical information about the time evolution of the fuel assembly, hot-spot formation, and nuclear burn in Inertial Confinement Fusion (ICF) implosions at the National Ignition Facility (NIF). The neutron spectrum in the energy range 12-16 MeV will be measured with high accuracy ( 5%), unprecedented energy resolution ( 100 keV) and, for the first time ever, time resolution ( 20 ps). An overview of the physics motivation, conceptual design for meeting these performance requirements, and the status of the offline tests for critical components will be presented. This work was supported in part by the U.S. DOE, LLNL, and LLE.

Luminescence properties of europium?terbium double activated calcium tungstate phosphor*1

NASA Astrophysics Data System (ADS)

Nazarov, M. V.; Jeon, D. Y.; Kang, J. H.; Popovici, E.-J.; Muresan, L.-E.; Zamoryanskaya, M. V.; Tsukerblat, B. S.

2004-08-01

Double incorporation of Eu 3+ and Tb 3+ ions into a CaWO 4 crystalline lattice modifies the luminescence spectrum due to the formation of new emission centers. Depending on the activators concentration and nature, as well as on the interaction between the activators themselves, the luminescence color can be varied within the entire range of the visible spectrum. Variable luminescence was obtained when CaWO 4:Eu,Tb phosphors with 0-5 mol% activator ions were exposed to relatively low excitation energies as UV (365 and 254 nm). Under high energy excitation such as VUV (147 nm) radiation or electron beam, white light has been observed. This material with controlled properties seems to be promising for the applications in fluorescent lamps, colored lightning for advertisement industries, and other optoelectronic devices.

Angular distributions and mechanisms for light fragment formation in relativistic heavy-ion collisions

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

Cumming, J.B.; Haustein, P.E.; Stoenner, R.W.

1986-03-01

Angular distributions are reported for /sup 37/Ar and /sup 127/Xe produced by the interaction of 8-GeV /sup 20/Ne and 25-GeV /sup 12/C ions with Au. A shift from a forward to a sideward peaked distribution is observed for /sup 37/Ar, similar to that known to occur for incident protons over the same energy interval. Analysis of these data and those for Z = 8 fragments indicate that reactions leading to heavy fragment emission become more peripheral as bombarding energies increase. A mechanistic analysis is presented which explores the ranges of applicability of several models and the reliability of their predictionsmore » to fragmentation reactions induced by both energetic heavy ions and protons.« less

Effects of electronic excitation in 150 keV Ni ion irradiation of metallic systems

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

Zarkadoula, Eva; Samolyuk, German; Weber, William J.

We use the two-temperature model in molecular dynamic simulations of 150 keV Ni ion cascades in nickel and nickel-based alloys to investigate the effect of the energy exchange between the atomic and the electronic systems during the primary stages of radiation damage. We find that the electron-phonon interactions result in a smaller amount of defects and affect the cluster formation, resulting in smaller clusters. These results indicate that ignoring the local heating due to the electrons results in the overestimation of the amount of damage and the size of the defect clusters. A comparison of the average defect production tomore » the Norgett-Robinson-Torrens (NRT) prediction over a range of energies is provided.« less

Multilayered Al/CuO thermite formation by reactive magnetron sputtering: Nano versus micro

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

Petrantoni, M.; Rossi, C.; Salvagnac, L.

2010-10-15

Multilayered Al/CuO thermite was deposited by a dc reactive magnetron sputtering method. Pure Al and Cu targets were used in argon-oxygen gas mixture plasma and with an oxygen partial pressure of 0.13 Pa. The process was designed to produce low stress (<50 MPa) multilayered nanoenergetic material, each layer being in the range of tens nanometer to one micron. The reaction temperature and heat of reaction were measured using differential scanning calorimetry and thermal analysis to compare nanostructured layered materials to microstructured materials. For the nanostructured multilayers, all the energy is released before the Al melting point. In the case ofmore » the microstructured samples at least 2/3 of the energy is released at higher temperatures, between 1036 and 1356 K.« less

The origin of the diffuse background gamma-radiation

NASA Technical Reports Server (NTRS)

Stecker, F. W.; Puget, J. L.

1974-01-01

Recent observations have now provided evidence for diffuse background gamma radiation extending to energies beyond 100 MeV. There is some evidence of isotropy and implied cosmological origin. Significant features in the spectrum of this background radiation have been observed which provide evidence for its origin in nuclear processes in the early stages of the big-band cosmology and tie in these processes with galaxy fromation theory. A crucial test of the theory may lie in future observations of the background radiation in the 100 MeV to 100 GeV energy range which may be made with large orbiting spark-chamber satellite detectors. A discussion of the theoretical interpretations of present data, their connection with baryon symmetric cosmology and galaxy formation theory, and the need for future observations are given.

Chemical Abundance Measurements of Ultra-Faint Dwarf Galaxies Discovered by the Dark Energy Survey

NASA Astrophysics Data System (ADS)

Nagasawa, Daniel; Marshall, Jennifer L.; Simon, Joshua D.; Hansen, Terese; Li, Ting; Bernstein, Rebecca; Balbinot, Eduardo; Drlica-Wagner, Alex; Pace, Andrew; Strigari, Louis; Pellegrino, Craig; DePoy, Darren L.; Suntzeff, Nicholas; Bechtol, Keith; Dark Energy Suvey

2018-01-01

We present chemical abundance analysis results derived from high-resolution spectroscopy of ultra-faint dwarfs discovered by the Dark Energy Survey. Ultra-faint dwarf galaxies preserve a fossil record of the chemical abundance patterns imprinted by the first stars in the Universe. High-resolution spectroscopic observations of member stars in several recently discovered Milky Way satellites reveal a range of abundance patterns among ultra-faint dwarfs suggesting that star formation processes in the early Universe were quite diverse. The chemical content provides a glimpse not only of the varied nucleosynthetic processes and chemical history of the dwarfs themselves, but also the environment in which they were formed. We present the chemical abundance analysis of these objects and discuss possible explanations for the observed abundance patterns.

Effects of electronic excitation in 150 keV Ni ion irradiation of metallic systems

DOE PAGES

Zarkadoula, Eva; Samolyuk, German; Weber, William J.

2018-01-18

We use the two-temperature model in molecular dynamic simulations of 150 keV Ni ion cascades in nickel and nickel-based alloys to investigate the effect of the energy exchange between the atomic and the electronic systems during the primary stages of radiation damage. We find that the electron-phonon interactions result in a smaller amount of defects and affect the cluster formation, resulting in smaller clusters. These results indicate that ignoring the local heating due to the electrons results in the overestimation of the amount of damage and the size of the defect clusters. A comparison of the average defect production tomore » the Norgett-Robinson-Torrens (NRT) prediction over a range of energies is provided.« less

The effects of magnetic fields and protostellar feedback on low-mass cluster formation

NASA Astrophysics Data System (ADS)

Cunningham, Andrew J.; Krumholz, Mark R.; McKee, Christopher F.; Klein, Richard I.

2018-05-01

We present a large suite of simulations of the formation of low-mass star clusters. Our simulations include an extensive set of physical processes - magnetohydrodynamics, radiative transfer, and protostellar outflows - and span a wide range of virial parameters and magnetic field strengths. Comparing the outcomes of our simulations to observations, we find that simulations remaining close to virial balance throughout their history produce star formation efficiencies and initial mass function (IMF) peaks that are stable in time and in reasonable agreement with observations. Our results indicate that small-scale dissipation effects near the protostellar surface provide a feedback loop for stabilizing the star formation efficiency. This is true regardless of whether the balance is maintained by input of energy from large-scale forcing or by strong magnetic fields that inhibit collapse. In contrast, simulations that leave virial balance and undergo runaway collapse form stars too efficiently and produce an IMF that becomes increasingly top heavy with time. In all cases, we find that the competition between magnetic flux advection towards the protostar and outward advection due to magnetic interchange instabilities, and the competition between turbulent amplification and reconnection close to newly formed protostars renders the local magnetic field structure insensitive to the strength of the large-scale field, ensuring that radiation is always more important than magnetic support in setting the fragmentation scale and thus the IMF peak mass. The statistics of multiple stellar systems are similarly insensitive to variations in the initial conditions and generally agree with observations within the range of statistical uncertainty.

Fundamental studies of bloodstain formation and characteristics.

PubMed

Adam, Craig D

2012-06-10

A detailed understanding of blood droplet impact dynamics and stain formation is an essential prerequisite to the interpretation of both individual bloodstains and spatter patterns. The current literature on theoretical models for the spreading and splashing of liquid drops on surfaces relevant to the forensic context of bloodstain formation has been reviewed. These models have been evaluated for a paper substrate using experimental data obtained as function of droplet size, impact velocity and angle. It is shown that for perpendicular impact there are fairly simple mathematical models for the spreading diameter and the number of scallops or spines formed around the stain though these have quite limited ranges of validity in their basic form. In particular, predictions for the diameter are best for small droplets impacting at high velocity and the number of spines saturates for higher impact velocities. In the case of spreading, a modification to the energy conservation model is found to provide excellent agreement with experimental stain diameters across a wide range of impact velocities. For non-perpendicular impact, the width of stains is found to depend principally on the normal component of impact velocity and may be predicted by an appropriate modification to the expression for the perpendicular case. Limitations in the calculation of impact angle from the stain aspect ratio are identified and a theoretical basis for the prediction of spines around an elliptical stain is proposed. Some key issues for future research are identified which include a systematic, quantitative study of the effect of surface properties on bloodstain formation. Copyright © 2011 Elsevier Ireland Ltd. All rights reserved.

Dynamic of negative ions in potassium-D-ribose collisions.

PubMed

Almeida, D; Ferreira da Silva, F; García, G; Limão-Vieira, P

2013-09-21

We present negative ion formation from collisions of neutral potassium atoms with D-ribose (C5H10O5), the sugar unit in the DNA/RNA molecule. From the negative ion time-of-flight (TOF) mass spectra, OH(-) is the main fragment detected in the collision range 50-100 eV accounting on average for 50% of the total anion yield. Prominence is also given to the rich fragmentation pattern observed with special attention to O(-) (16 m/z) formation. These results are in sharp contrast to dissociative electron attachment experiments. The TOF mass spectra assignments show that these channels are also observed, albeit with a much lower relative intensity. Branching ratios of the most abundant fragment anions as a function of the collision energy are obtained, allowing to establish a rationale on the collision dynamics.

Microcanonical molecular simulations of methane hydrate nucleation and growth: evidence that direct nucleation to sI hydrate is among the multiple nucleation pathways.

PubMed

Zhang, Zhengcai; Walsh, Matthew R; Guo, Guang-Jun

2015-04-14

The results of six high-precision constant energy molecular dynamics (MD) simulations initiated from methane-water systems equilibrated at 80 MPa and 250 K indicate that methane hydrates can nucleate via multiple pathways. Five trajectories nucleate to an amorphous solid. One trajectory nucleates to a structure-I hydrate template with long-range order which spans the simulation box across periodic boundaries despite the presence of several defects. While experimental and simulation data for hydrate nucleation with different time- and length-scales suggest that there may exist multiple pathways for nucleation, including metastable intermediates and the direct formation of the globally-stable phase, this work provides the most compelling evidence that direct formation to the globally stable crystalline phase is one of the multiple pathways available for hydrate nucleation.