Adsorption energy distribution of carbon tetrachloride on carbon nanofiber arrays prepared by template synthesis

NASA Astrophysics Data System (ADS)

Wu, Chi-Hsin; Shr, Jin-Fang; Wu, Chu-Fu; Hsieh, Chien-Te

2008-02-01

The influence of pore size distribution on adsorption energy distributions (AEDs) of aligned carbon nanofiber (CNF) arrays in vapor phase was conducted in the present study. A template-assisted synthesis was employed to fabricate aligned CNF arrays with different pore size distributions (PSDs). Adsorption isotherms of CCl 4 onto the CNF arrays were investigated within an entire pressure of 0.05-0.18 atm at 30 °C. The adsorptive surface coverage was found to decrease with the average pore size, indicating the presence of heterogeneity for gas adsorption. An AED model was postulated to describe the heterogeneous surface consisting of numerous surface pitchwises that obey a localized Langmuir model. It was found that all CNF arrays exhibit a similar Gaussian-type AED, in where the peak adsorption energy shifts to a higher energy with decreasing the pore size of CNFs. This finding can be ascribed to a fact that micropores are major providers of adsorption sites, whereas in mesopores only weaker adsorption is observed, thus resulting in the shift of energy distribution. An excellent prediction to the adsorption isotherms of CCl 4 by the AED model indicates that the PSD of CNFs acts a crucial factor in affecting the adsorptive coverage.

The electronic structure of the high-TC cuprates within the hidden rotating order

NASA Astrophysics Data System (ADS)

Azzouz, M.; Ramakko, B. W.; Presenza-Pitman, G.

2010-09-01

The doping dependence of the Fermi surface and energy distribution curves of the high-TC cuprate materials La2 - xSrxCuO4 and Bi2Sr2CaCu2O8 + δ are analyzed within the rotating antiferromagnetism theory. Using three different quantities; the k-dependent occupation probability, the spectral function, and the chemical potential (energy spectra), the Fermi surface is calculated and compared to experimental data for La2 - xSrxCuO4. The Fermi surface we calculate evolves from hole-like pockets in the underdoped regime to large electron-like contours in the overdoped regime. This is in agreement with recent findings by Sebastian et al for the α-pocket of Y Ba2Cu3O6 + x (2010 Phys. Rev. B 81 214524). In addition, the full width at half maximum of the energy distribution curves is found to behave linearly with their peak position in agreement with experiment for Bi2Sr2CaCu2O8 + δ. The effect of scattering on both the Fermi surface and energy distribution curves is examined.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Secondary electron emission from lunar soil by solar wind type ion impact: Laboratory measurements

NASA Astrophysics Data System (ADS)

Dukes, Catherine; Bu, Caixia; Baragiola, Raul A.

2015-11-01

Introduction: The lunar surface potential is determined by time-varying fluxes of electrons and ions from the solar wind, photoelectrons ejected by UV photons, cosmic rays, and micrometeorite impacts. Solar wind ions have a dual role in the charging process, adding positive charge to the lunar regolith upon impact and ejecting negative secondary electrons (SE). Electron emission occurs when the energy from the impacting ion is transferred to the solid, ionizing and damaging the material; electrons with kinetic energy greater than the ionization potential (band gap + electron affinity) are ejected from the solid[1].Experiment: We investigate the energy distribution of secondary electrons ejected from Apollo soils of varying maturity and lunar analogs by 4 keV He+. Soils are placed into a shallow Al cup and compressed. In-situ low-energy oxygen plasma is used to clean atmospheric contaminants from the soil before analysis[2]. X-ray photoelectron spectroscopy ascertains that the sample surface is clean. Experiments are conducted in a PHI 560 system (<10-9 Torr), equipped with a double-pass, cylindrical-mirror electron energy analyzer (CMA) and μ-metal shield. The spectrometer is used to measure SE distributions, as well as for in situ surface characterization. A small negative bias (~5V) with respect to the grounded entrance grid of the CMA may be placed on the sample holder in order to expose the low energy cutoff.To measure SE energy distributions, primary ions rastered over a ~6 x 6 mm2 area are incident on the sample at ~40° relative to the surface normal, while SE emitted with an angle of 42.3°± 3.5° in a cone are analyzed.Results: The energy distribution of SE ejected from 4 keV He ion irradiation of albite with no bias applied shows positive charging of the surface. The general shape and distribution peak (~4 eV) are consistent with spectra for low energy ions on insulating material[1].Acknowledgements: We thank the NASA LASER program for support.References: [1]P. Riccardi, R. Baragiola et al. (2004); Surf. Science 57, L305-L310. [2]C.A. Dukes & R.A. Baragiola (2010) Surface Interface Anal. 42, 40-44.

Method and apparatus for atomic imaging

DOEpatents

Saldin, Dilano K.; de Andres Rodriquez, Pedro L.

1993-01-01

A method and apparatus for three dimensional imaging of the atomic environment of disordered adsorbate atoms are disclosed. The method includes detecting and measuring the intensity of a diffuse low energy electron diffraction pattern formed by directing a beam of low energy electrons against the surface of a crystal. Data corresponding to reconstructed amplitudes of a wave form is generated by operating on the intensity data. The data corresponding to the reconstructed amplitudes is capable of being displayed as a three dimensional image of an adsorbate atom. The apparatus includes a source of a beam of low energy electrons and a detector for detecting the intensity distribution of a DLEED pattern formed at the detector when the beam of low energy electrons is directed onto the surface of a crystal. A device responsive to the intensity distribution generates a signal corresponding to the distribution which represents a reconstructed amplitude of a wave form and is capable of being converted into a three dimensional image of the atomic environment of an adsorbate atom on the crystal surface.

Investigation of the changes in aerosolization behavior between the jet-milled and spray-dried colistin powders through surface energy characterization

PubMed Central

Jong, Teresa; Li, Jian; Mortonx, David A.V.; Zhou, Qi (Tony); Larson, Ian

2016-01-01

This study aimed to investigate the surface energy factors behind improved aerosolization performance of spray-dried colistin powder formulations compared to those produced by jet-milling. Inhalable colistin powder formulations were produced by jet-milling or spray-drying (with or without L-leucine). Scanning electron micrographs showed the jet-milled particles had irregularly angular shapes, while the spray-dried particles were more spherical. Significantly higher fine particle fractions (FPFs) were measured for the spray-dried (43.8-49.6%) vs. the jet-milled formulation (28.4 %) from a Rotahaler at 60L/min; albeit the size distribution of the jet-milled powder was smaller. Surprisingly, addition of L-leucine in the spray drying feed-solution gave no significant improvement in FPF. As measured by inverse gas chromatography, spray-dried formulations had significantly (p<0.001) lower dispersive, specific and total surface energy values and more uniform surface energy distributions than the jet-milled powder. Interestingly, no significant difference was measured in the specific and total surface energy values between the spray-dried formulation with or without L-leucine. Based upon our previous findings in the self-assembling behavior of colistin in aqueous solution and the surface energy data obtained here, we propose the self-assembly of colistin molecules during spray-drying, contributed significantly to the reduction of surface free energy and the superior aerosolization performance. PMID:26886330

Dynamics of CO2 scattering off a perfluorinated self-assembled monolayer. Influence of the incident collision energy, mass effects, and use of different surface models.

PubMed

Nogueira, Juan J; Vázquez, Saulo A; Mazyar, Oleg A; Hase, William L; Perkins, Bradford G; Nesbitt, David J; Martínez-Núñez, Emilio

2009-04-23

The dynamics of collisions of CO2 with a perfluorinated alkanethiol self-assembled monolayer (F-SAM) on gold were investigated by classical trajectory calculations using explicit atom (EA) and united atom (UA) models to represent the F-SAM surface. The CO2 molecule was directed perpendicularly to the surface at initial collision energies of 1.6, 4.7, 7.7, and 10.6 kcal/mol. Rotational distributions of the scattered CO2 molecules are in agreement with experimental distributions determined for collisions of CO2 with liquid surfaces of perfluoropolyether. The agreement is especially good for the EA model. The role of the mass in the efficiency of the energy transfer was investigated in separate simulations in which the mass of the F atoms was replaced by either that of hydrogen or chlorine, while keeping the potential energy function unchanged. The calculations predict the observed trend that less energy is transferred to the surface as the mass of the alkyl chains increases. Significant discrepancies were found between results obtained with the EA and UA models. The UA surface leads to an enhancement of the energy transfer efficiency in comparison with the EA surface. The reason for this is in the softer structure of the UA surface, which facilitates transfer from translation to interchain vibrational modes.

Vortex energy landscape from real space imaging analysis of YBa2Cu3O7 with different defect structures

NASA Astrophysics Data System (ADS)

Luccas, R. F.; Granados, X.; Obradors, X.; Puig, T.

2014-10-01

A methodology based on real space vortex image analysis is presented able to estimate semi-quantitatively the relevant energy densities of an arbitrary array of vortices, map the interaction energy distributions and evaluate the pinning energy associated to particular defects. The combined study using nanostructuration tools, a vortex visualization technique and the energy method is seen as an opportunity to estimate vortex pinning potentials strengths. Particularly, spatial distributions of vortex energy densities induced by surface nanoindented scratches are evaluated and compared to those of twin boundaries. This comparative study underlines the remarkable role of surface nanoscratches in pinning vortices and its potentiality in the design of novel devices for pinning and guiding vortex motion.

Total photoelectron yield spectroscopy of energy distribution of electronic states density at GaN surface and SiO2/GaN interface

NASA Astrophysics Data System (ADS)

Ohta, Akio; Truyen, Nguyen Xuan; Fujimura, Nobuyuki; Ikeda, Mitsuhisa; Makihara, Katsunori; Miyazaki, Seiichi

2018-06-01

The energy distribution of the electronic state density of wet-cleaned epitaxial GaN surfaces and SiO2/GaN structures has been studied by total photoelectron yield spectroscopy (PYS). By X-ray photoelectron spectroscopy (XPS) analysis, the energy band diagram for a wet-cleaned epitaxial GaN surface such as the energy level of the valence band top and electron affinity has been determined to obtain a better understanding of the measured PYS signals. The electronic state density of GaN surface with different carrier concentrations in the energy region corresponding to the GaN bandgap has been evaluated. Also, the interface defect state density of SiO2/GaN structures was also estimated by not only PYS analysis but also capacitance–voltage (C–V) characteristics. We have demonstrated that PYS analysis enables the evaluation of defect state density filled with electrons at the SiO2/GaN interface in the energy region corresponding to the GaN midgap, which is difficult to estimate by C–V measurement of MOS capacitors.

Microscopic modeling of gas-surface scattering: II. Application to argon atom adsorption on a platinum (111) surface

NASA Astrophysics Data System (ADS)

Filinov, A.; Bonitz, M.; Loffhagen, D.

2018-06-01

A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The combined model is based on a classification of all atom trajectories according to their energies into trapped, quasi-trapped and scattering states. The number of particles in each of the three classes obeys coupled rate equations. The coefficients in the rate equations are the transition probabilities between these states which are obtained from MD simulations. While these rates are generally time-dependent, after a characteristic time scale t E of several tens of picoseconds they become stationary allowing for a rather simple analysis. Here, we investigate this time scale by analyzing in detail the temporal evolution of the energy distribution functions of the adsorbate atoms. We separately study the energy loss distribution function of the atoms and the distribution function of in-plane and perpendicular energy components. Further, we compute the sticking probability of argon atoms as a function of incident energy, angle and lattice temperature. Our model is important for plasma-surface modeling as it allows to extend accurate simulations to longer time scales.

The OH + D2 --> HOD + D angle-velocity distribution: quasi-classical trajectory calculations on the YZCL2 and WSLFH potential energy surfaces and comparison with experiments at ET = 0.28 eV.

PubMed

Sierra, José Daniel; Martínez, Rodrigo; Hernando, Jordi; González, Miguel

2009-12-28

The angle-velocity distribution (HOD) of the OH + D(2) reaction at a relative translational energy of 0.28 eV has been calculated using the quasi-classical trajectory (QCT) method on the two most recent potential energy surfaces available (YZCL2 and WSLFH PESs), widely extending a previous investigation of our group. Comparison with the high resolution experiments of Davis and co-workers (Science, 2000, 290, 958) shows that the structures (peaks) found in the relative translational energy distributions of products could not be satisfactorily reproduced in the calculations, probably due to the classical nature of the QCT method and the importance of quantum effects. The calculations, however, worked quite well for other properties. Overall, both surfaces led to similar results, although the YZCL2 surface is more accurate to describe the H(3)O PES, as derived from comparison with high level ab initio results. The differences observed in the QCT calculations were interpreted considering the somewhat larger anisotropy of the YZCL2 PES when compared with the WSLFH PES.

Remote Sensing of Energy Distribution Characteristics over the Tibet

NASA Astrophysics Data System (ADS)

Shi, J.; Husi, L.; Wang, T.

2017-12-01

The overall objective of our study is to quantify the spatiotemporal characteristics and changes of typical factors dominating water and energy cycles in the Tibet region. Especially, we focus on variables of clouds optical & microphysical parameters, surface shortwave and longwave radiation. Clouds play a key role in the Tibetan region's water and energy cycles. They seriously impact the precipitation, temperature and surface energy distribution. Considering that proper cloud products with relatively higher spatial and temporal sampling and with satisfactory accuracy are serious lacking in the Tibet region, except cloud optical thickness, cloud effective radius and liquid/ice water content, the cloud coverage dynamics at hourly scales also analyzed jointly based on measurements of Himawari-8, and MODIS. Surface radiation, as an important energy source in perturbating the Tibet's evapotranspiration, snow and glacier melting, is a controlling factor in energy balance in the Tibet region. All currently available radiation products in this area are not suitable for regional scale study of water and energy exchange and snow/glacier melting due to their coarse resolution and low accuracies because of cloud and topography. A strategy for deriving land surface upward and downward radiation by fusing optical and microwave remote sensing data is proposed. At the same time, the big topographic effect on the surface radiation are also modelled and analyzed over the Tibet region.

Theoretical investigations on plasma processes in the Kaufman thruster. [electron and ion velocity distribution

NASA Technical Reports Server (NTRS)

Wilhelm, H. E.

1974-01-01

An analysis of the sputtering of metal surfaces and grids by ions of medium energies is given and it is shown that an exact, nonlinear, hyperbolic wave equation for the temperature field describes the transient transport of heat in metals. Quantum statistical and perturbation theoretical analysis of surface sputtering by low energy ions are used to develop the same expression for the sputtering rate. A transport model is formulated for the deposition of sputtered atoms on system components. Theoretical efforts in determining the potential distribution and the particle velocity distributions in low pressure discharges are briefly discussed.

Patterned gradient surface for spontaneous droplet transportation and water collection: simulation and experiment

NASA Astrophysics Data System (ADS)

Tan, Xianhua; Zhu, Yiying; Shi, Tielin; Tang, Zirong; Liao, Guanglan

2016-11-01

We demonstrate spontaneous droplet transportation and water collection on wedge-shaped gradient surfaces consisting of alternating hydrophilic and hydrophobic regions. Droplets on the surfaces are modeled and simulated to analyze the Gibbs free energy and free energy gradient distributions. Big half-apex angle and great wettability difference result in considerable free energy gradient, corresponding to large driving force for spontaneous droplet transportation, thus causing the droplets to move towards the open end of the wedge-shaped hydrophilic regions, where the Gibbs free energy is low. Gradient surfaces are then fabricated and tested. Filmwise condensation begins on the hydrophilic regions, forming wedge-shaped tracks for water collection. Dropwise condensation occurs on the hydrophobic regions, where the droplet size distribution and departure diameters are controlled by the width of the regions. Condensate water from both the hydrophilic and hydrophobic regions are collected directionally to the open end of the wedge-shaped hydrophilic regions, agreeing with the simulations. Directional droplet transport and controllable departure diameters make the branched gradient surfaces more efficient than smooth surfaces for water collection, which proves that gradient surfaces are potential in water collection, microfluidic devices, anti-fogging and self-cleaning.

Surface-catalyzed recombination into excited electronic, vibrational, rotational, and kinetic energy states: A review

NASA Technical Reports Server (NTRS)

Kofsky, I. L.; Barrett, J. L.

1985-01-01

Laboratory experiments in which recombined CO, CO2, D2O, OH, N2, H2, and O2 molecules desorb from surfaces in excited internal and translational states are briefly reviewed. Unequilibrated distributions predominate from the principally catalytic metal substrates so far investigated. Mean kinetic energies have been observed up to approx. 3x, and in some cases less than, wall-thermal; the velocity distributions generally vary with emission angle, with non-Lambertian particle fluxes. The excitation state populations are found to depend on surface impurities, in an as yet unexplained way.

Energy dependence of the trapping of uranium atoms by aluminum oxide surfaces

NASA Technical Reports Server (NTRS)

Librecht, K. G.

1979-01-01

The energy dependence of the trapping probability for sputtered U-235 atoms striking an oxidized aluminum collector surface at energies between 1 eV and 184 eV was measured. At the lowest energies, approximately 10% of the uranium atoms are not trapped, while above 10 eV essentially all of them stick. Trapping probabilities averaged over the sputtered energy distribution for uranium incident on gold and mica are also presented.

Tropical Ocean Surface Energy Balance Variability: Linking Weather to Climate Scales

NASA Technical Reports Server (NTRS)

Roberts, J. Brent; Clayson, Carol Anne

2013-01-01

Radiative and turbulent surface exchanges of heat and moisture across the atmosphere-ocean interface are fundamental components of the Earth s energy and water balance. Characterizing the spatiotemporal variability of these exchanges of heat and moisture is critical to understanding the global water and energy cycle variations, quantifying atmosphere-ocean feedbacks, and improving model predictability. These fluxes are integral components to tropical ocean-atmosphere variability; they can drive ocean mixed layer variations and modify the atmospheric boundary layer properties including moist static stability, thereby influencing larger-scale tropical dynamics. Non-parametric cluster-based classification of atmospheric and ocean surface properties has shown an ability to identify coherent weather regimes, each typically associated with similar properties and processes. Using satellite-based observational radiative and turbulent energy flux products, this study investigates the relationship between these weather states and surface energy processes within the context of tropical climate variability. Investigations of surface energy variations accompanying intraseasonal and interannual tropical variability often use composite-based analyses of the mean quantities of interest. Here, a similar compositing technique is employed, but the focus is on the distribution of the heat and moisture fluxes within their weather regimes. Are the observed changes in surface energy components dominated by changes in the frequency of the weather regimes or through changes in the associated fluxes within those regimes? It is this question that the presented work intends to address. The distribution of the surface heat and moisture fluxes is evaluated for both normal and non-normal states. By examining both phases of the climatic oscillations, the symmetry of energy and water cycle responses are considered.

Encoding photonic angular momentum information onto surface plasmon polaritons with plasmonic lens.

PubMed

Liu, Aiping; Rui, Guanghao; Ren, Xifeng; Zhan, Qiwen; Guo, Guangcan; Guo, Guoping

2012-10-22

Both spin angular momentum (SAM) and orbital angular momentum (OAM) can be used to carry information in classical optics and quantum optics. In this paper, the encoding of angular momentum (AM) information of photons onto surface plasmon polaritons (SPPs) is demonstrated using a nano-ring plasmonic lens. Near-field energy distribution on the metal surface is measured using a near-field scanning optical microscope (NSOM) when the plasmonic lens is excited by photons with different combinations of SAM and OAM. It is found that both the SAM and OAM can influence the near field energy distribution of SPPs. More interestingly, numerical and experimental studies reveal that the energy distribution on the plasmonic lens surface is determined by the absolute value of the total AM. This gives direct evidences that SPPs can be encoded with the photonic SAM and OAM information simultaneously and the spin degeneracy of the photons can be removed using the interactions between photonic OAM and plasmonic lens. The findings are useful not only for the fundamental understanding of the photonic AM but also for the future design of plasmonic quantum optics devices and systems.

Molecular dynamics simulation of temperature effects on low energy near-surface cascades and surface damage in Cu

NASA Astrophysics Data System (ADS)

Zhu, Guo; Sun, Jiangping; Guo, Xiongxiong; Zou, Xixi; Zhang, Libin; Gan, Zhiyin

2017-06-01

The temperature effects on near-surface cascades and surface damage in Cu(0 0 1) surface under 500 eV argon ion bombardment were studied using molecular dynamics (MD) method. In present MD model, substrate system was fully relaxed for 1 ns and a read-restart scheme was introduced to save total computation time. The temperature dependence of damage production was calculated. The evolution of near-surface cascades and spatial distribution of adatoms at varying temperature were analyzed and compared. It was found that near-surface vacancies increased with temperature, which was mainly due to the fact that more atoms initially located in top two layers became adatoms with the decrease of surface binding energy. Moreover, with the increase of temperature, displacement cascades altered from channeling-like structure to branching structure, and the length of collision sequence decreased gradually, because a larger portion of energy of primary knock-on atom (PKA) was scattered out of focused chain. Furthermore, increasing temperature reduced the anisotropy of distribution of adatoms, which can be ascribed to that regular registry of surface lattice atoms was changed with the increase of thermal vibration amplitude of surface atoms.

Theoretical predictions for hot-carrier generation from surface plasmon decay

PubMed Central

Sundararaman, Ravishankar; Narang, Prineha; Jermyn, Adam S.; Goddard III, William A.; Atwater, Harry A.

2014-01-01

Decay of surface plasmons to hot carriers finds a wide variety of applications in energy conversion, photocatalysis and photodetection. However, a detailed theoretical description of plasmonic hot-carrier generation in real materials has remained incomplete. Here we report predictions for the prompt distributions of excited ‘hot’ electrons and holes generated by plasmon decay, before inelastic relaxation, using a quantized plasmon model with detailed electronic structure. We find that carrier energy distributions are sensitive to the electronic band structure of the metal: gold and copper produce holes hotter than electrons by 1–2 eV, while silver and aluminium distribute energies more equitably between electrons and holes. Momentum-direction distributions for hot carriers are anisotropic, dominated by the plasmon polarization for aluminium and by the crystal orientation for noble metals. We show that in thin metallic films intraband transitions can alter the carrier distributions, producing hotter electrons in gold, but interband transitions remain dominant. PMID:25511713

Reconfiguration of a smart surface using heteroclinic connections

PubMed Central

McInnes, Colin R.; Xu, Ming

2017-01-01

A reconfigurable smart surface with multiple equilibria is presented, modelled using discrete point masses and linear springs with geometric nonlinearity. An energy-efficient reconfiguration scheme is then investigated to connect equal-energy unstable (but actively controlled) equilibria. In principle, zero net energy input is required to transition the surface between these unstable states, compared to transitions between stable equilibria across a potential barrier. These transitions between equal-energy unstable states, therefore, form heteroclinic connections in the phase space of the problem. Moreover, the smart surface model developed can be considered as a unit module for a range of applications, including modules which can aggregate together to form larger distributed smart surface systems. PMID:28265191

Surface energy fluxes and their representation in CMIP5 models

NASA Astrophysics Data System (ADS)

Wild, M.

2016-12-01

Energy fluxes at the Earth surface play a key role in the determination of surface climate and in the coupling of atmosphere, land and ocean components. Unlike their counterparts at the top of atmosphere (TOA), surface fluxes cannot be directly measured from satellites, but have to be inferred from the space-born observations using additional models to account for atmospheric perturbations, or from the limited number of surface observations. Uncertainties in the energy fluxes at the surface have therefore traditionally been larger than at the TOA, and have limited our knowledge on the distribution of the energy flows within the climate system. Accordingly, current climate models still largely differ in their representation of surface and atmospheric energy fluxes. Since the mid-1990s, accurate flux measurements became increasingly available from surface networks such as BSRN, which allow to better constrain the surface energy fluxes. There is, however, still a lack of flux measurements particularly over oceans. Further, the larger-scale representativeness of the station records needs to be assessed to judge their suitability as anchor sites for gridded flux products inferred from satellites, reanalyses and climate models. In addition, historic records need to be carefully quality-checked and homogeneized. In parallel, satellite-derived products of surface fluxes profit from the great advancement in space-born observations since the turn of the millennium, and from improved validation capabilities with surface observations. Ultimately, it is the combination of surface and space-born observations, reanalyses and modeling approaches that will advance our knowledge on the distribution of the surface energy fluxes. Uncertainties remain in the determination of surface albedo, skin temperatures and the partitioning of surface net radiation into the sensible and latent heat. Climate models over generations up to present day (CMIP5) tend to overestimate the downward shortwave and underestimate the downward longwave radiation. A challenge also remains the consistent representation of the global energy and water cycles. Yet it is shown that those climate models with a realistic surface radiation balance also simulate global precipitation amounts within the uncertainty range of observational estimates.

The distribution of ion orbit loss fluxes of ions and energy from the plasma edge across the last closed flux surface into the scrape-off layer

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

Stacey, Weston M.; Schumann, Matthew T.

A more detailed calculation strategy for the evaluation of ion orbit loss of thermalized plasma ions in the edge of tokamaks is presented. In both this and previous papers, the direct loss of particles from internal flux surfaces is calculated from the conservation of canonical angular momentum, energy, and magnetic moment. The previous result that almost all of the ion energy and particle fluxes crossing the last closed flux surface are in the form of ion orbit fluxes is confirmed, and the new result that the distributions of these fluxes crossing the last closed flux surface into the scrape-off layermore » are very strongly peaked about the outboard midplane is demonstrated. Previous results of a preferential loss of counter current particles leading to a co-current intrinsic rotation peaking just inside of the last closed flux surface are confirmed. Various physical details are discussed.« less

An Integrated Experimental and Computational Study of Heating due to Surface Catalysis under Hypersonic Conditions

DTIC Science & Technology

2012-08-01

17 1.1.1 Mass production / destruction terms . . . . . . . . . . . . . . . . . . . . 18 1.1.2 Energy exchange terms...that US3D does not cur- rently model electronic energy . If the US3D solution is post-processed to account for electronic energy modes, the computed...nonequilibrium model for electronic energy to the 12 Distribution A: Approved for public release; distribution is unlimited. Figure 9: (left) jet profile solution

Wigner Distribution Functions as a Tool for Studying Gas Phase Alkali Metal Plus Noble Gas Collisions

DTIC Science & Technology

2014-03-27

ii List of Acronyms . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . iii I...t, E) Wigner Distribution Function ii List of Acronyms Acronym Definition WDF Wigner Distribution Function PES Potential Energy Surface DPAL Diode

New Display-type Analyzer for Three-dimensional Fermi Surface Mapping and Atomic Orbital Analysis

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

Takahashi, Nobuaki; Matsuda, Hiroyuki; Shigenai, Shin

2007-01-19

We have developed and installed a new Display-type ANAlyzer (DIANA) at Ritsumeikan SR center BL-7. We measured the angle-integrated energy distribution curve of poly-crystal gold and the photoelectron intensity angular distribution (PIAD) of HOPG to estimate the total energy resolution and to check the condition of the analyzer. The total energy resolution ({delta}E/E) is up to 0.78%, which is much higher than the old type. The PIAD of HOPG we obtained was the ring pattern as expected. Therefore, a detailed three-dimensional Fermi surface mapping and an analysis of the atomic orbitals constituting the electron energy bands are possible by combiningmore » them with a linearly polarized synchrotron radiation.« less

Zero-point energy conservation in classical trajectory simulations: Application to H2CO

NASA Astrophysics Data System (ADS)

Lee, Kin Long Kelvin; Quinn, Mitchell S.; Kolmann, Stephen J.; Kable, Scott H.; Jordan, Meredith J. T.

2018-05-01

A new approach for preventing zero-point energy (ZPE) violation in quasi-classical trajectory (QCT) simulations is presented and applied to H2CO "roaming" reactions. Zero-point energy may be problematic in roaming reactions because they occur at or near bond dissociation thresholds and these channels may be incorrectly open or closed depending on if, or how, ZPE has been treated. Here we run QCT simulations on a "ZPE-corrected" potential energy surface defined as the sum of the molecular potential energy surface (PES) and the global harmonic ZPE surface. Five different harmonic ZPE estimates are examined with four, on average, giving values within 4 kJ/mol—chemical accuracy—for H2CO. The local harmonic ZPE, at arbitrary molecular configurations, is subsequently defined in terms of "projected" Cartesian coordinates and a global ZPE "surface" is constructed using Shepard interpolation. This, combined with a second-order modified Shepard interpolated PES, V, allows us to construct a proof-of-concept ZPE-corrected PES for H2CO, Veff, at no additional computational cost to the PES itself. Both V and Veff are used to model product state distributions from the H + HCO → H2 + CO abstraction reaction, which are shown to reproduce the literature roaming product state distributions. Our ZPE-corrected PES allows all trajectories to be analysed, whereas, in previous simulations, a significant proportion was discarded because of ZPE violation. We find ZPE has little effect on product rotational distributions, validating previous QCT simulations. Running trajectories on V, however, shifts the product kinetic energy release to higher energy than on Veff and classical simulations of kinetic energy release should therefore be viewed with caution.

Engineered liquid crystal anchoring energies with nanopatterned surfaces.

PubMed

Gear, Christopher; Diest, Kenneth; Liberman, Vladimir; Rothschild, Mordechai

2015-01-26

The anchoring energy of liquid crystals was shown to be tunable by surface nanopatterning of periodic lines and spaces. Both the pitch and height were varied using hydrogen silsesquioxane negative tone electron beam resist, providing for flexibility in magnitude and spatial distribution of the anchoring energy. Using twisted nematic liquid crystal cells, it was shown that this energy is tunable over an order of magnitude. These results agree with a literature model which predicts the anchoring energy of sinusoidal grooves.

Wave processes in dusty plasma near the Moon’s surface

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

Morozova, T. I.; Kopnin, S. I.; Popel, S. I., E-mail: popel@iki.rssi.ru

2015-10-15

A plasma—dust system in the near-surface layer on the illuminated side of the Moon is described. The system involves photoelectrons, solar-wind electrons and ions, neutrals, and charged dust grains. Linear and nonlinear waves in the plasma near the Moon’s surface are discussed. It is noticed that the velocity distribution of photoelectrons can be represented as a superposition of two distribution functions characterized by different electron temperatures: lower energy electrons are knocked out of lunar regolith by photons with energies close to the work function of regolith, whereas higher energy electrons are knocked out by photons corresponding to the peak atmore » 10.2 eV in the solar radiation spectrum. The anisotropy of the electron velocity distribution function is distorted due to the solar wind motion with respect to photoelectrons and dust grains, which leads to the development of instability and excitation of high-frequency oscillations with frequencies in the range of Langmuir and electromagnetic waves. In addition, dust acoustic waves can be excited, e.g., near the lunar terminator. Solutions in the form of dust acoustic solitons corresponding to the parameters of the dust—plasma system in the near-surface layer of the illuminated Moon’s surface are found. Ranges of possible Mach numbers and soliton amplitudes are determined.« less

Applications of Sunphotometry to Aerosol Extinction and Surface Anisotropy

NASA Technical Reports Server (NTRS)

Tsay, S. C.; Holben, B. N.; Privette, J. L.

2005-01-01

Support cost-sharing of a newly developed sunphotometer in field deployment for aerosol studies. This is a cost-sharing research to deploy a newly developed sun-sky-surface photometer for studying aerosol extinction and surface anisotropy at the ARM SGP, TWP, and NSA-AAO CART sites and in many field campaigns. Atmospheric aerosols affect the radiative energy balance of the Earth, both directly by perturbing the incoming/outgoing radiation fields and indirectly by influencing the properties/processes of clouds and reactive greenhouse gases. The surface bidirectional reflectance distribution function (BRDF) also plays a crucial role in the radiative energy balance, since the BRDF is required to determine (1) the spectral and spectrally-averaged surface albedo, and (2) the top-of-the-atmosphere (TOA) angular distribution of radiance field. Therefore, the CART sites provide an excellent, albeit unique, opportunity to collect long-term climatic data in characterizing aerosol properties and various types of surface anisotropy.

Kapton charging characteristics: Effects of material thickness and electron-energy distribution

NASA Technical Reports Server (NTRS)

Williamson, W. S.; Dulgeroff, C. R.; Hymann, J.; Viswanathan, R.

1985-01-01

Charging characteristics of polyimide (Kapton) of varying thicknesses under irradiation by a very-low-curent-density electron beam, with the back surface of the sample grounded are reported. These charging characteristics are in good agreement with a simple analytical model which predicts that in thin samples at low current density, sample surface potential is limited by conduction leakage through the bulk material. The charging of Kapton in a low-current-density electron beam in which the beam energy was modulated to simulate Maxwellian and biMaxwellian distribution functions is measured.

Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics.

PubMed

Awasthi, Shalini; Kapil, Venkat; Nair, Nisanth N

2016-06-15

Metadynamics (MTD) is a very powerful technique to sample high-dimensional free energy landscapes, and due to its self-guiding property, the method has been successful in studying complex reactions and conformational changes. MTD sampling is based on filling the free energy basins by biasing potentials and thus for cases with flat, broad, and unbound free energy wells, the computational time to sample them becomes very large. To alleviate this problem, we combine the standard Umbrella Sampling (US) technique with MTD to sample orthogonal collective variables (CVs) in a simultaneous way. Within this scheme, we construct the equilibrium distribution of CVs from biased distributions obtained from independent MTD simulations with umbrella potentials. Reweighting is carried out by a procedure that combines US reweighting and Tiwary-Parrinello MTD reweighting within the Weighted Histogram Analysis Method (WHAM). The approach is ideal for a controlled sampling of a CV in a MTD simulation, making it computationally efficient in sampling flat, broad, and unbound free energy surfaces. This technique also allows for a distributed sampling of a high-dimensional free energy surface, further increasing the computational efficiency in sampling. We demonstrate the application of this technique in sampling high-dimensional surface for various chemical reactions using ab initio and QM/MM hybrid molecular dynamics simulations. Further, to carry out MTD bias reweighting for computing forward reaction barriers in ab initio or QM/MM simulations, we propose a computationally affordable approach that does not require recrossing trajectories. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Thermal desorption of formamide and methylamine from graphite and amorphous water ice surfaces

NASA Astrophysics Data System (ADS)

Chaabouni, H.; Diana, S.; Nguyen, T.; Dulieu, F.

2018-04-01

Context. Formamide (NH2CHO) and methylamine (CH3NH2) are known to be the most abundant amine-containing molecules in many astrophysical environments. The presence of these molecules in the gas phase may result from thermal desorption of interstellar ices. Aims: The aim of this work is to determine the values of the desorption energies of formamide and methylamine from analogues of interstellar dust grain surfaces and to understand their interaction with water ice. Methods: Temperature programmed desorption (TPD) experiments of formamide and methylamine ices were performed in the sub-monolayer and monolayer regimes on graphite (HOPG) and non-porous amorphous solid water (np-ASW) ice surfaces at temperatures 40-240 K. The desorption energy distributions of these two molecules were calculated from TPD measurements using a set of independent Polanyi-Wigner equations. Results: The maximum of the desorption of formamide from both graphite and ASW ice surfaces occurs at 176 K after the desorption of H2O molecules, whereas the desorption profile of methylamine depends strongly on the substrate. Solid methylamine starts to desorb below 100 K from the graphite surface. Its desorption from the water ice surface occurs after 120 K and stops during the water ice sublimation around 150 K. It continues to desorb from the graphite surface at temperatures higher than160 K. Conclusions: More than 95% of solid NH2CHO diffuses through the np-ASW ice surface towards the graphitic substrate and is released into the gas phase with a desorption energy distribution Edes = 7460-9380 K, which is measured with the best-fit pre-exponential factor A = 1018 s-1. However, the desorption energy distribution of methylamine from the np-ASW ice surface (Edes = 3850-8420 K) is measured with the best-fit pre-exponential factor A = 1012 s-1. A fraction of solid methylamine monolayer of roughly 0.15 diffuses through the water ice surface towards the HOPG substrate. This small amount of methylamine desorbs later with higher binding energies (5050-8420 K) that exceed that of the crystalline water ice (Edes = 4930 K), which is calculated with the same pre-exponential factor A = 1012 s-1. The best wetting ability of methylamine compared to H2O molecules makes CH3NH2 molecules a refractory species for low coverage. Other binding energies of astrophysical relevant molecules are gathered and compared, but we could not link the chemical functional groups (amino, methyl, hydroxyl, and carbonyl) with the binding energy properties. Implications of these high binding energies are discussed.

Activated recombinative desorption: A potential component in mechanisms of spacecraft glow

NASA Technical Reports Server (NTRS)

Cross, J. B.

1985-01-01

The concept of activated recombination of atomic species on surfaces can explain the production of vibrationally and translationally excited desorbed molecular species. Equilibrium statistical mechanics predicts that the molecular quantum state distributions of desorbing molecules is a function of surface temperature only when the adsorption probability is unity and independent of initial collision conditions. In most cases, the adsorption probability is dependent upon initial conditions such as collision energy or internal quantum state distribution of impinging molecules. From detailed balance, such dynamical behavior is reflected in the internal quantum state distribution of the desorbing molecule. This concept, activated recombinative desorption, may offer a common thread in proposed mechanisms of spacecraft glow. Using molecular beam techniques and equipment available at Los Alamos, which includes a high translational energy 0-atom beam source, mass spectrometric detection of desorbed species, chemiluminescence/laser induced fluorescence detection of electronic and vibrationally excited reaction products, and Auger detection of surface adsorbed reaction products, a fundamental study of the gas surface chemistry underlying the glow process is proposed.

Single atom catalysts on amorphous supports: A quenched disorder perspective

NASA Astrophysics Data System (ADS)

Peters, Baron; Scott, Susannah L.

2015-03-01

Phenomenological models that invoke catalyst sites with different adsorption constants and rate constants are well-established, but computational and experimental methods are just beginning to provide atomically resolved details about amorphous surfaces and their active sites. This letter develops a statistical transformation from the quenched disorder distribution of site structures to the distribution of activation energies for sites on amorphous supports. We show that the overall kinetics are highly sensitive to the precise nature of the low energy tail in the activation energy distribution. Our analysis motivates further development of systematic methods to identify and understand the most reactive members of the active site distribution.

Effect of pulsed Nd:YAG on dentin morphological changes

NASA Astrophysics Data System (ADS)

Moriyama, Eduardo H.; Zangaro, Renato A.; Villaverde, Antonio G. J. B.; Watanabe-Sei, Ii; Munin, Egberto; Sasaki, Luis H.; Otsuka, Daniel K.; Lobo, Paulo D. d. C.; Pacheco, Marcos T. T.; Junior, Durval R.

2002-06-01

Infrared lasers have been used for several clinical applications in dentistry, including laser ablation, oral surgeries and dentin hypersensitivity treatment. Despite of dentin low absorption coefficient in the near infrared spectrum, Nd:YAG laser radiation ((lambda) = 1064 nm) is able to melt the human dentin surface resulting in dentin tubules closure that can suppress the symptoms of dentin hypersensitivity pathology. Objectives: This study aims to analyze, through SEM technique, the morphological changes in dentin surface after Nd:YAG laser irradiation using different parameters in energy distribution. Materials and Methods: In this study sixteen human dentin samples were submitted to Nd:YAG laser radiation using a total energy of 900mJ distributed in one, two, three or six laser pulses with energy for each pulse of 900, 450, 300 or 150 mJ respectively. All the samples were irradiated with laser pulse width of 90ms, pulse intervals of 300 ms and spot size area of 0,005 cm2. Results: SEM analysis suggests that differences in energy distribution results in morphological differences even though the same energy is used for all the samples.

Analysis methods for polarization state and energy transmission of rays propagating in optical systems

NASA Astrophysics Data System (ADS)

Liu, Chao; Liu, Qiangsheng; Cen, Zhaofeng; Li, Xiaotong

2010-11-01

Polarization state of only completely polarized light can be analyzed by some software, ZEMAX for example. Based on principles of geometrical optics, novel descriptions of the light with different polarization state are provided in this paper. Differential calculus is well used for saving the polarization state and amplitudes of sampling rays when ray tracing. The polarization state changes are analyzed in terms of several typical circumstances, such as Brewster incidence, total reflection. Natural light and partially polarized light are discussed as an important aspect. Further more, a computing method including composition and decomposition of sampling rays at each surface is also set up to analyze the energy transmission of the rays for optical systems. Adopting these analysis methods mentioned, not only the polarization state changes of the incident rays can be obtained, but also the energy distributions can be calculated. Since the energy distributions are obtained, the surface with the most energy loss will be found in the optical system. The energy value and polarization state of light reaching the image surface will also be available. These analysis methods are very helpful for designing or analyzing optical systems, such as analyzing the energy of stray light in high power optical systems, researching the influences of optical surfaces to rays' polarization state in polarization imaging systems and so on.

Wrapping conformations of a polymer on a curved surface

NASA Astrophysics Data System (ADS)

Lin, Cheng-Hsiao; Tsai, Yan-Chr; Hu, Chin-Kun

2007-03-01

The conformation of a polymer on a curved surface is high on the agenda for polymer science. We assume that the free energy of the system is the sum of bending energy of the polymer and the electrostatic attraction between the polymer and surface. As is also assumed, the polymer is very stiff with an invariant length for each segment so that we can neglect its tensile energy and view its length as a constant. Based on the principle of minimization of free energy, we apply a variation method with a locally undetermined Lagrange multiplier to obtain a set of equations for the polymer conformation in terms of local geometrical quantities. We have obtained some numerical solutions for the conformations of the polymer chain on cylindrical and ellipsoidal surfaces. With some boundary conditions, we find that the free energy profiles of polymer chains behave differently and depend on the geometry of the surface for both cases. In the former case, the free energy of each segment distributes within a narrower range and its value per unit length oscillates almost periodically in the azimuthal angle. However, in the latter case the free energy distributes in a wider range with larger value at both ends and smaller value in the middle of the chain. The structure of a polymer wrapping around an ellipsoidal surface is apt to dewrap a polymer from the endpoints. The dependence of threshold lengths for a polymer on the initially anchored positions is also investigated. With initial conditions, the threshold wrapping length is found to increase with the electrostatic attraction strength for the ellipsoidal surface case. When a polymer wraps around a sphere surface, the threshold length increases monotonically with the radius without the self-intersection configuration for a polymer. We also discuss potential applications of the present theory to DNA/protein complex and further researches on DNA on the curved surface.

A theory of adhesion at a bimetallic interface - Overlap effects.

NASA Technical Reports Server (NTRS)

Ferrante, J.; Smith, J. R.

1973-01-01

A preliminary calculation of the chemical bonding adhesive interaction between metal surfaces is provided. In this first theory the Hohenberg and Kohn formalism is used to give the bimetallic adhesive binding energy versus separation. The close-packed planes of Al, Mg, and Zn are considered. The effect of simple overlap of the metal-vacuum distributions is determined. The importance of registry between contact surfaces is ascertained. A minimum in the binding energy curve is exhibited for all combinations. The theoretical predictions agree with trends in bond strengths taken from available experimental data. An insight into the mechanisms involved in metallic transfer is given. The relationship between adhesive energies, cohesive energies, and surface energies is discussed.

Femtosecond laser induced tunable surface transformations on (111) Si aided by square grids diffraction

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

Han, Weina; Jiang, Lan; Li, Xiaowei, E-mail: lixiaowei@bit.edu.cn

We report an extra freedom to modulate the femtosecond laser energy distribution to control the surface ablated structures through a copper-grid mask. Due to the reduced deposited pulse energy by changing the scanning speed or the pulse fluence, a sequential evolution of three distinctly different surface patterns with periodic distributions is formed, namely, striped ripple lines, ripple microdots, and surface modification. By changing the scanning speed, the number of the multiple dots in a lattice can be modulated. Moreover, by exploring the ablation process through the copper grid mask, it shows an abnormal enhanced ablation effect with strong dependence ofmore » the diffraction-aided fs laser ablated surface structures on polarization direction. The sensitivity shows a quasi-cosinusoid-function with a periodicity of π/2. Particularly, the connection process of striped ripple lines manifests a preferential formation direction with the laser polarization.« less

A basin-hopping Monte Carlo investigation of the structural and energetic properties of 55- and 561-atom bimetallic nanoclusters: the examples of the ZrCu, ZrAl, and CuAl systems.

PubMed

De Souza, Douglas G; Cezar, Henrique M; Rondina, Gustavo G; de Oliveira, Marcelo F; Da Silva, Juarez L F

2016-05-05

We report a basin-hopping Monte Carlo investigation within the embedded-atom method of the structural and energetic properties of bimetallic ZrCu, ZrAl, and CuAl nanoclusters with 55 and 561 atoms. We found that unary Zr55, Zr561, Cu55, Cu561, Al55, and Al561 systems adopt the well known compact icosahedron (ICO) structure. The excess energy is negative for all systems and compositions, which indicates an energetic preference for the mixing of both chemical species. The ICO structure is preserved if a few atoms of the host system are replaced by different species, however, the composition limit in which the ICO structure is preserved depends on both the host and new chemical species. Using several structural analyses, three classes of structures, namely ideal ICO, nearly ICO, and distorted ICO structures, were identified. As the amounts of both chemical species change towards a more balanced composition, configurations far from the ICO structure arise and the dominant structures are nearly spherical, which indicates a strong minimization of the surface energy by decreasing the number of atoms with lower coordination on the surface. The average bond lengths follow Vegard's law almost exactly for ZrCu and ZrAl, however, this is not the case for CuAl. Furthermore, the radial distribution allowed us to identify the presence of an onion-like behavior in the surface of the 561-atom CuAl nanocluster with the Al atoms located in the outermost surface shell, which can be explained by the lower surface energies of the Al surfaces compared with the Cu surfaces. In ZrCu and ZrAl the radial distribution indicates a nearly homogeneous distribution for the chemical species, however, with a slightly higher concentration of Al atoms on the ZrAl surface, which can also be explained by the lower surface energy.

An energy-filtering device coupled to a quadrupole mass spectrometer for soft-landing molecular ions on surfaces with controlled energy

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

Bodin, A.; Laloo, R.; Abeilhou, P.

2013-09-15

We have developed an energy-filtering device coupled to a quadrupole mass spectrometer to deposit ionized molecules on surfaces with controlled energy in ultra high vacuum environment. Extensive numerical simulations as well as direct measurements show that the ion beam flying out of a quadrupole exhibits a high-energy tail decreasing slowly up to several hundred eV. This energy distribution renders impossible any direct soft-landing deposition of molecular ions. To remove this high-energy tail by energy filtering, a 127° electrostatic sector and a specific triplet lenses were designed and added after the last quadrupole of a triple quadrupole mass spectrometer. The resultsmore » obtained with this energy-filtering device show clearly the elimination of the high-energy tail. The ion beam that impinges on the sample surface satisfies now the soft-landing criterion for molecular ions, opening new research opportunities in the numerous scientific domains involving charges adsorbed on insulating surfaces.« less

Scattering of low-energetic atoms and molecules from a boron-doped CVD diamond surface

NASA Astrophysics Data System (ADS)

Allenbach, M.; Neuland, M. B.; Riedo, A.; Wurz, P.

2018-01-01

For the detection of low energetic neutral atoms for the remote sensing of space plasmas, charge state conversion surfaces are used to ionize the neutrals for their subsequent measurement. We investigated a boron-doped Chemical Vapor Deposition (CVD) diamond sample for its suitability to serve as a conversion surface on future space missions, such as NASA's Interstellar Mapping and Acceleration Probe. For H and O atoms incident on conversion surface with energies ranging from 195 to 1000 eV and impact angles from 6° to 15° we measured the angular scattering distributions and the ionization yields. Atomic force microscope and laser ablation ionization mass spectrometry analyses were applied to further characterize the sample. Based on a figure-of-merit, which included the ionization yield and angular scatter distribution, the B-doped CVD surface was compared to other, previously characterized conversion surfaces, including e.g. an undoped CVD diamond with a metallized backside. For particle energies below 390 eV the performance of the B-doped CVD conversion surfaces is comparable to surfaces studied before. For higher energies the figure-of-merit indicates a superior performance. From our studies we conclude that the B-doped CVD diamond sample is well suited for its application on future space missions.

Visualization and analysis of pulsed ion beam energy density profile with infrared imaging

NASA Astrophysics Data System (ADS)

Isakova, Y. I.; Pushkarev, A. I.

2018-03-01

Infrared imaging technique was used as a surface temperature-mapping tool to characterize the energy density distribution of intense pulsed ion beams on a thin metal target. The technique enables the measuring of the total ion beam energy and the energy density distribution along the cross section and allows one to optimize the operation of an ion diode and control target irradiation mode. The diagnostics was tested on the TEMP-4M accelerator at TPU, Tomsk, Russia and on the TEMP-6 accelerator at DUT, Dalian, China. The diagnostics was applied in studies of the dynamics of the target cooling in vacuum after irradiation and in the experiments with target ablation. Errors caused by the target ablation and target cooling during measurements have been analyzed. For Fluke Ti10 and Fluke Ti400 infrared cameras, the technique can achieve surface energy density sensitivity of 0.05 J/cm2 and spatial resolution of 1-2 mm. The thermal imaging diagnostics does not require expensive consumed materials. The measurement time does not exceed 0.1 s; therefore, this diagnostics can be used for the prompt evaluation of the energy density distribution of a pulsed ion beam and during automation of the irradiation process.

Flotation and flocculation chemistry of coal and oxidized coals

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

Somasundaran, P.

1990-01-01

The objective of this research project is to understand the fundamentals involved in the flotation and flocculation of coal and oxidized coals and elucidate mechanisms by which surface interactions between coal and various reagents enhance coal beneficiation. An understanding of the nature of the heterogeneity of coal surfaces arising from the intrinsic distribution of chemical moieties is fundamental to the elucidation of mechanism of coal surface modification and its role in interfacial processes such as flotation, flocculation and agglomeration. A new approach for determining the distribution in surface properties of coal particles was developed in this study and various techniquesmore » capable of providing such information were identified. Distributions in surface energy, contact angle and wettability were obtained using novel techniques such as centrifugal immersion and film flotation. Changes in these distributions upon oxidation and surface modifications were monitored and discussed. An approach to the modelling of coal surface site distributions based on thermodynamic information obtained from gas adsorption and immersion calorimetry is proposed. Polyacrylamide and dodecane was used to alter the coal surface. Methanol adsorption was also studied. 62 figs.« less

Energetic properties' investigation of removing flattening filter at phantom surface: Monte Carlo study using BEAMnrc code, DOSXYZnrc code and BEAMDP code

NASA Astrophysics Data System (ADS)

Bencheikh, Mohamed; Maghnouj, Abdelmajid; Tajmouati, Jaouad

2017-11-01

The Monte Carlo calculation method is considered to be the most accurate method for dose calculation in radiotherapy and beam characterization investigation, in this study, the Varian Clinac 2100 medical linear accelerator with and without flattening filter (FF) was modelled. The objective of this study was to determine flattening filter impact on particles' energy properties at phantom surface in terms of energy fluence, mean energy, and energy fluence distribution. The Monte Carlo codes used in this study were BEAMnrc code for simulating linac head, DOSXYZnrc code for simulating the absorbed dose in a water phantom, and BEAMDP for extracting energy properties. Field size was 10 × 10 cm2, simulated photon beam energy was 6 MV and SSD was 100 cm. The Monte Carlo geometry was validated by a gamma index acceptance rate of 99% in PDD and 98% in dose profiles, gamma criteria was 3% for dose difference and 3mm for distance to agreement. In without-FF, the energetic properties was as following: electron contribution was increased by more than 300% in energy fluence, almost 14% in mean energy and 1900% in energy fluence distribution, however, photon contribution was increased 50% in energy fluence, and almost 18% in mean energy and almost 35% in energy fluence distribution. The removing flattening filter promotes the increasing of electron contamination energy versus photon energy; our study can contribute in the evolution of removing flattening filter configuration in future linac.

Urban surface energy fluxes based on remotely-sensed data and micrometeorological measurements over the Kansai area, Japan

NASA Astrophysics Data System (ADS)

Sukeyasu, T.; Ueyama, M.; Ando, T.; Kosugi, Y.; Kominami, Y.

2017-12-01

The urban heat island is associated with land cover changes and increases in anthropogenic heat fluxes. Clear understanding of the surface energy budget at urban area is the most important for evaluating the urban heat island. In this study, we develop a model based on remotely-sensed data for the Kansai area in Japan and clarify temporal transitions and spatial distributions of the surface energy flux from 2000 to 2016. The model calculated the surface energy fluxes based on various satellite and GIS products. The model used land surface temperature, surface emissivity, air temperature, albedo, downward shortwave radiation and land cover/use type from the moderate resolution imaging spectroradiometer (MODIS) under cloud free skies from 2000 to 2016 over the Kansai area in Japan (34 to 35 ° N, 135 to 136 ° E). Net radiation was estimated by a radiation budget of upward/downward shortwave and longwave radiation. Sensible heat flux was estimated by a bulk aerodynamic method. Anthropogenic heat flux was estimated by the inventory data. Latent heat flux was examined with residues of the energy budget and parameterization of bulk transfer coefficients. We validated the model using observed fluxes from five eddy-covariance measurement sites: three urban sites and two forested sites. The estimated net radiation roughly agreed with the observations, but the sensible heat flux were underestimated. Based on the modeled spatial distributions of the fluxes, the daytime net radiation in the forested area was larger than those in the urban area, owing to higher albedo and land surface temperatures in the urban area than the forested area. The estimated anthropogenic heat flux was high in the summer and winter periods due to increases in energy-requirements.

Solar Wind Electron Interaction with the Dayside Lunar Surface and Crustal Magnetic Fields: Evidence for Precursor Effects

NASA Technical Reports Server (NTRS)

Halekas, Jasper S.; Poppe, A.; Delory, G. T.; Farrell, W. M.; Horanyi, M.

2012-01-01

Electron distributions measured by Lunar Prospector above the dayside lunar surface in the solar wind often have an energy dependent loss cone, inconsistent with adiabatic magnetic reflection. Energy dependent reflection suggests the presence of downward parallel electric fields below the spacecraft, possibly indicating the presence of a standing electrostatic structure. Many electron distributions contain apparent low energy (<100 eV) upwardgoing conics (58% of the time) and beams (12% of the time), primarily in regions with non-zero crustal magnetic fields, implying the presence of parallel electric fields and/or wave-particle interactions below the spacecraft. Some, but not all, of the observed energy dependence comes from the energy gained during reflection from a moving obstacle; correctly characterizing electron reflection requires the use of the proper reference frame. Nonadiabatic reflection may also play a role, but cannot fully explain observations. In cases with upward-going beams, we observe partial isotropization of incoming solar wind electrons, possibly indicating streaming and/or whistler instabilities. The Moon may therefore influence solar wind plasma well upstream from its surface. Magnetic anomaly interactions and/or non-monotonic near surface potentials provide the most likely candidates to produce the observed precursor effects, which may help ensure quasi-neutrality upstream from the Moon.

Interaction of D2 with H2O amorphous ice studied by temperature-programmed desorption experiments.

PubMed

Amiaud, L; Fillion, J H; Baouche, S; Dulieu, F; Momeni, A; Lemaire, J L

2006-03-07

The gas-surface interaction of molecular hydrogen D2 with a thin film of porous amorphous solid water (ASW) grown at 10 K by slow vapor deposition has been studied by temperature-programmed-desorption (TPD) experiments. Molecular hydrogen diffuses rapidly into the porous network of the ice. The D2 desorption occurring between 10 and 30 K is considered here as a good probe of the effective surface of ASW interacting with the gas. The desorption kinetics have been systematically measured at various coverages. A careful analysis based on the Arrhenius plot method has provided the D2 binding energies as a function of the coverage. Asymmetric and broad distributions of binding energies were found, with a maximum population peaking at low energy. We propose a model for the desorption kinetics that assumes a complete thermal equilibrium of the molecules with the ice film. The sample is characterized by a distribution of adsorption sites that are filled according to a Fermi-Dirac statistic law. The TPD curves can be simulated and fitted to provide the parameters describing the distribution of the molecules as a function of their binding energy. This approach contributes to a correct description of the interaction of molecular hydrogen with the surface of possibly porous grain mantles in the interstellar medium.

Mesoscale mapping of available solar energy at the earth's surface by use of satellites

NASA Technical Reports Server (NTRS)

Hiser, H. W.; Senn, H. V.

1980-01-01

A method is presented for use of cloud images in the visual spectrum from the SMS/GOES geostationary satellites to determine the hourly distribution of sunshine on the mesoscale. Cloud coverage and density as a function of time of day and season are evaluated through the use of digital data processing techniques. Seasonal geographic distributions of cloud cover/sunshine are converted to joules of solar radiation received at the earth's surface through relationships developed from long-term measurements of these two parameters at six widely distributed stations. The technique can be used to generate maps showing the geographic distribution of total solar radiation on the mesoscale which is received at the earth's surface.

Electromagnetic Field Redistribution in Metal Nanoparticle on Graphene.

PubMed

Li, Keke; Liu, Anping; Wei, Dapeng; Yu, Keke; Sun, Xiaonan; Yan, Sheng; Huang, Yingzhou

2018-04-25

Benefiting from the induced image charge on metal film, the light energy is confined on a film surface under metal nanoparticle dimer, which is called electromagnetic field redistribution. In this work, electromagnetic field distribution of metal nanoparticle monomer or dimer on graphene is investigated through finite-difference time-domain method. The results point out that the electromagnetic field (EM) redistribution occurs in this nanoparticle/graphene hybrid system at infrared region where light energy could also be confined on a monolayer graphene surface. Surface charge distribution was analyzed using finite element analysis, and surface-enhanced Raman spectrum (SERS) was utilized to verify this phenomenon. Furthermore, the data about dielectric nanoparticle on monolayer graphene demonstrate this EM redistribution is attributed to strong coupling between light-excited surface charge on monolayer graphene and graphene plasmon-induced image charge on dielectric nanoparticle surface. Our work extends the knowledge of monolayer graphene plasmon, which has a wide range of applications in monolayer graphene-related film.

A Multi-Variate Fit to the Chemical Composition of the Cosmic-Ray Spectrum

NASA Astrophysics Data System (ADS)

Eisch, Jonathan

Since the discovery of cosmic rays over a century ago, evidence of their origins has remained elusive. Deflected by galactic magnetic fields, the only direct evidence of their origin and propagation remain encoded in their energy distribution and chemical composition. Current models of galactic cosmic rays predict variations of the energy distribution of individual elements in an energy region around 3x1015 eV known as the knee. This work presents a method to measure the energy distribution of individual elemental groups in the knee region and its application to a year of data from the IceCube detector. The method uses cosmic rays detected by both IceTop, the surface-array component, and the deep-ice component of IceCube during the 2009-2010 operation of the IC-59 detector. IceTop is used to measure the energy and the relative likelihood of the mass composition using the signal from the cosmic-ray induced extensive air shower reaching the surface. IceCube, 1.5 km below the surface, measures the energy of the high-energy bundle of muons created in the very first interactions after the cosmic ray enters the atmosphere. These event distributions are fit by a constrained model derived from detailed simulations of cosmic rays representing five chemical elements. The results of this analysis are evaluated in terms of the theoretical uncertainties in cosmic-ray interactions and seasonal variations in the atmosphere. The improvements in high-energy cosmic ray hadronic-interaction models informed by this analysis, combined with increased data from subsequent operation of the IceCube detector, could provide crucial limits on the origin of cosmic rays and their propagation through the galaxy. In the course of developing this method, a number of analysis and statistical techniques were developed to deal with the difficulties inherent in this type of measurement. These include a composition-sensitive air shower reconstruction technique, a method to model simulated event distributions with limited statistics, and a method to optimize and estimate the error on a regularized fit.

Apparent Activation Energies Associated with Protein Dynamics on Hydrophobic and Hydrophilic Surfaces

PubMed Central

Langdon, Blake B.; Kastantin, Mark; Schwartz, Daniel K.

2012-01-01

With the use of single-molecule total internal reflection fluorescence microscopy (TIRFM), the dynamics of bovine serum albumin (BSA) and human fibrinogen (Fg) at low concentrations were observed at the solid-aqueous interface as a function of temperature on hydrophobic trimethylsilane (TMS) and hydrophilic fused silica (FS) surfaces. Multiple dynamic modes and populations were observed and characterized by their surface residence times and squared-displacement distributions (surface diffusion). Characteristic desorption and diffusion rates for each population/mode were generally found to increase with temperature, and apparent activation energies were determined from Arrhenius analyses. The apparent activation energies of desorption and diffusion were typically higher on FS than on TMS surfaces, suggesting that protein desorption and mobility were hindered on hydrophilic surfaces due to favorable protein-surface and solvent-surface interactions. The diffusion of BSA on TMS appeared to be activationless for several populations, whereas diffusion on FS always exhibited an apparent activation energy. All activation energies were small in absolute terms (generally only a few kBT), suggesting that most adsorbed protein molecules are weakly bound and move and desorb readily under ambient conditions. PMID:22713578

Broad ion energy distributions in helicon wave-coupled helium plasma

NASA Astrophysics Data System (ADS)

Woller, K. B.; Whyte, D. G.; Wright, G. M.

2017-05-01

Helium ion energy distributions were measured in helicon wave-coupled plasmas of the dynamics of ion implantation and sputtering of surface experiment using a retarding field energy analyzer. The shape of the energy distribution is a double-peak, characteristic of radiofrequency plasma potential modulation. The broad distribution is located within a radius of 0.8 cm, while the quartz tube of the plasma source has an inner radius of 2.2 cm. The ion energy distribution rapidly changes from a double-peak to a single peak in the radius range of 0.7-0.9 cm. The average ion energy is approximately uniform across the plasma column including the double-peak and single peak regions. The widths of the broad distribution, ΔE , in the wave-coupled mode are large compared to the time-averaged ion energy, ⟨E ⟩. On the axis (r = 0), ΔE / ⟨E ⟩ ≲ 3.4, and at a radius near the edge of the plasma column (r = 2.2 cm), ΔE / ⟨E ⟩ ˜ 1.2. The discharge parameter space is scanned to investigate the effects of the magnetic field, input power, and chamber fill pressure on the wave-coupled mode that exhibits the sharp radial variation in the ion energy distribution.

Distribution of free carriers near heavily-doped epitaxial surfaces of n-type Ge(100) upon HF and HCl treatments

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

Park, S. J.; Bolotov, L.; Uchida, N.

2015-10-15

Carrier distributions near n-type epitaxially-grown Ge(100) surfaces with high impurity concentrations (1 × 10{sup 20} cm{sup −3}) were studied using high resolution electron energy loss spectroscopy (HREELS) upon surface treatments in aqueous solutions of HF and HCl. After surface treatments with HCl and HF, the molecular vibration modes distinctly showed either chloride or hydride terminations of Ge surfaces with negligible oxidation. The free-carrier concentration profile was inferred from the conduction band plasmon measurements as a function of the incident electron energies employing a dielectric theory simulation with a 4-layer structure and an effective electron mass of 0.02m{sub 0}. A carrier-freemore » layer of 40 and 24 Å were derived for HCl- and HF-treated Ge(100), respectively. The surface band bending was estimated to be 0.32 eV for HF-treated Ge. HCl-treated Ge surfaces showed a band bending of 0.91 eV attributed to the strong effect of the surface Cl-Ge dipole.« less

Wind-tunnel experiments of scalar transport in aligned and staggered wind farms

NASA Astrophysics Data System (ADS)

Zhang, W.; Markfort, C. D.; Porté-Agel, F.

2012-04-01

Wind energy is the fastest growing renewable energy worldwide, and it is expected that many more large-scale wind farms will be built and will cover a significant portion of land and ocean surfaces. By extracting kinetic energy from the atmospheric boundary layer, wind farms may affect the exchange/transport of momentum, heat and moisture between the atmosphere and land surface. To ensure the long-term sustainability of wind energy, it is important to understand the influence of large-scale wind farms on land-atmosphere interaction. Knowledge of this impact will also be useful to improve parameterizations of wind farms in numerical prediction tools, such as large-scale weather models and large-eddy simulation. Here, we present wind-tunnel measurements of the surface scalar (heat) flux from model wind farms, consisting of more than 10 rows of wind turbines, in a turbulent boundary layer with a surface heat source. Spatially distributed surface heat flux was obtained in idealized aligned and staggered wind farm layouts, having the same turbine distribution density. Measurements, using surface-mounted heat flux sensors, were taken at the 11th out of 12 rows of wind turbines, where the mean flow achieves a quasi-equilibrium state. In the aligned farm, there exist two distinct regions of increased and decreased surface heat flux on either side of turbine columns. The regions are correlated with coherent wake rotation in the turbine-array. On the upwelling side there is decreased flux, while on the downwelling side cool air moves towards the surface causing increased flux. For the staggered farm, the surface heat flux exhibits a relatively uniform distribution and an overall reduction with respect to the boundary layer flow, except in the vicinity of the turbine tower. This observation is also supported by near-surface temperature and turbulent heat flux measured using a customized x-wire/cold-wire. The overall surface heat flux, relative to that of the boundary layer flow without wind turbines, is reduced by approximately 4% in the staggered wind farm and remains nearly the same in the aligned wind farm.

Surface studies on superhydrophobic and oleophobic polydimethylsiloxane-silica nanocomposite coating system

NASA Astrophysics Data System (ADS)

Basu, Bharathibai J.; Dinesh Kumar, V.; Anandan, C.

2012-11-01

Superhydrophobic and oleophobic polydimethylsiloxane (PDMS)-silica nanocomposite double layer coating was fabricated by applying a thin layer of low surface energy fluoroalkyl silane (FAS) as topcoat. The coatings exhibited WCA of 158-160° and stable oleophobic property with oil CA of 79°. The surface morphology was characterized by field emission scanning electron microscopy (FESEM) and surface chemical composition was determined by energy dispersive X-ray spectrometery (EDX) and X-ray photoelectron spectroscopy (XPS). FESEM images of the coatings showed micro-nano binary structure. The improved oleophobicity was attributed to the combined effect of low surface energy of FAS and roughness created by the random distribution of silica aggregates. This is a facile, cost-effective method to obtain superhydrophobic and oleophobic surfaces on larger area of various substrates.

High power laser energy distribution patterns, apparatus and methods for creating wells

DOEpatents

Faircloth, Brian O.; Zediker, Mark S.; Rinzler, Charles C.; Koblick, Yeshaya; Moxley, Joel F.

2016-03-15

There is provided a system, apparatus and methods for providing a laser beam to borehole surface in a predetermined and energy deposition profile. The predetermined energy deposition profiles may be uniform or tailored to specific downhole applications. Optic assemblies for obtaining these predetermined energy deposition profiles are further provided.

From brittle to ductile fracture in disordered materials.

PubMed

Picallo, Clara B; López, Juan M; Zapperi, Stefano; Alava, Mikko J

2010-10-08

We introduce a lattice model able to describe damage and yielding in heterogeneous materials ranging from brittle to ductile ones. Ductile fracture surfaces, obtained when the system breaks once the strain is completely localized, are shown to correspond to minimum energy surfaces. The similarity of the resulting fracture paths to the limits of brittle fracture or minimum energy surfaces is quantified. The model exhibits a smooth transition from brittleness to ductility. The dynamics of yielding exhibits avalanches with a power-law distribution.

Bifurcations on Potential Energy Surfaces of Organic Reactions

PubMed Central

Ess, Daniel H.; Wheeler, Steven E.; Iafe, Robert G.; Xu, Lai; Çelebi-Ölçüm, Nihan; Houk, K. N.

2009-01-01

A single transition state may lead to multiple intermediates or products if there is a post-transition state reaction path bifurcation. These bifurcations arise when there are sequential transition states with no intervening energy minimum. For such systems, the shape of the potential energy surface and dynamic effects control selectivity rather than transition state energetics. This minireview covers recent investigations of organic reactions exhibiting reaction pathway bifurcations. Such phenomena are surprisingly general and affect experimental observables such as kinetic isotope effects and product distributions. PMID:18767086

Ab Initio-Based Predictions of Hydrocarbon Combustion Chemistry

DTIC Science & Technology

2015-07-15

There are two prime objectives of the research. One is to develop and apply efficient methods for using ab initio potential energy surfaces (PESs...31-Mar-2015 Approved for Public Release; Distribution Unlimited Final Report: Ab Initio -Based Predictions of Hydrocarbon Combustion Chemistry The...Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 hydrocarbon combustion, ab initio quantum chemistry, potential energy surfaces, chemical

Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals

PubMed Central

Bernardi, Marco; Mustafa, Jamal; Neaton, Jeffrey B.; Louie, Steven G.

2015-01-01

Hot carriers (HC) generated by surface plasmon polaritons (SPPs) in noble metals are promising for application in optoelectronics, plasmonics and renewable energy. However, existing models fail to explain key quantitative details of SPP-to-HC conversion experiments. Here we develop a quantum mechanical framework and apply first-principles calculations to study the energy distribution and scattering processes of HCs generated by SPPs in Au and Ag. We find that the relative positions of the s and d bands of noble metals regulate the energy distribution and mean free path of the HCs, and that the electron–phonon interaction controls HC energy loss and transport. Our results prescribe optimal conditions for HC generation and extraction, and invalidate previously employed free-electron-like models. Our work combines density functional theory, GW and electron–phonon calculations to provide microscopic insight into HC generation and ultrafast dynamics in noble metals. PMID:26033445

Monte Carlo calculation model for heat radiation of inclined cylindrical flames and its application

NASA Astrophysics Data System (ADS)

Chang, Zhangyu; Ji, Jingwei; Huang, Yuankai; Wang, Zhiyi; Li, Qingjie

2017-07-01

Based on Monte Carlo method, a calculation model and its C++ calculating program for radiant heat transfer from an inclined cylindrical flame are proposed. In this model, the total radiation energy of the inclined cylindrical flame is distributed equally among a certain number of energy beams, which are emitted randomly from the flame surface. The incident heat flux on a surface is calculated by counting the number of energy beams which could reach the surface. The paper mainly studies the geometrical evaluation criterion for validity of energy beams emitted by inclined cylindrical flames and received by other surfaces. Compared to Mudan's formula results for a straight cylinder or a cylinder with 30° tilt angle, the calculated view factors range from 0.0043 to 0.2742 and the predicted view factors agree well with Mudan's results. The changing trend and values of incident heat fluxes computed by the model is consistent with experimental data measured by Rangwala et al. As a case study, incident heat fluxes on a gasoline tank, both the side and the top surface are calculated by the model. The heat radiation is from an inclined cylindrical flame generated by another 1000 m3 gasoline tank 4.6 m away from it. The cone angle of the flame to the adjacent oil tank is 45° and the polar angle is 0°. The top surface and the side surface of the tank are divided into 960 and 5760 grids during the calculation, respectively. The maximum incident heat flux on the side surface is 39.64 and 51.31 kW/m2 on the top surface. Distributions of the incident heat flux on the surface of the oil tank and on the ground around the fire tank are obtained, too.

Application of fluorescence resonance energy transfer techniques to the study of lectin-binding site distribution on Paramecium primaurelia (Protista, Ciliophora) cell surface.

PubMed

Locatelli, D; Delmonte Corrado, M U; Politi, H; Bottiroli, G

1998-01-01

Fluorescence resonance energy transfer (FRET) is a photophysical phenomenon occurring between the molecules of two fluorochromes with suitable spectral characteristics (donor-acceptor dye pair), and consisting in an excitation energy migration through a non-radiative process. Since the efficiency of the process is strictly dependent on the distance and reciprocal orientation of the donor and acceptor molecules, FRET-based techniques can be successfully applied to the study of biomolecules and cell component organisation and distribution. These techniques have been employed in studying Paramecium primaurelia surface membrane for the reciprocal distribution of N-acetylneuraminic acid (NeuAc) and N-acetylglucosamine (GlcNAc) glycosidic residues, which were found to be involved in mating cell pairing. NeuAc and GlcNAc were detected by their specific binding lectins, Limulus polyphemus agglutinin (LPA) and wheat germ agglutinin (WGA), respectively. Microspectrofluorometric analysis afforded the choice of fluorescein isothiocyanate and Texas red conjugated with LPA and WGA, respectively, as a suitable donor-acceptor couple efficiently activating FRET processes. Studies performed both in solution and in cells allowed to define the experimental conditions favourable for a FRET analysis. The comparative study carried out both on the conjugating-region and the non conjugating region of the surface membrane, indicates that FRET distribution appears quite homogeneous in mating-competent mating type (mt) I, whereas, in mating-competent mt II cells, FRET distribution seems to be preferentially localised on the conjugating-region functionally involved in mating cell pairing. This difference in the distribution of lectin-binding sites is suggested to be related to mating-competence acquisition.

SU-E-T-327: Dosimetric Impact of Beam Energy for Intrabeam Breast IORT with Different Residual Cancer Cell Distributions After Surgery

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

Schwid, M; Zhang, H

Purpose: The purpose of this study was to evaluate the dosimetric impact of beam energy to the IORT treatment of residual cancer cells with different cancer cell distributions after breast-conserving surgery. Methods: The three dimensional (3D) radiation doses of IORT using a 4-cm spherical applicator at the energy of 40 keV and 50 keV were separately calculated at different depths of the postsurgical tumor bed. The modified linear quadratic model (MLQ) was used to estimate the radiobiological response of the tumor cells assuming different radio-sensitivities and density distributions. The impact of radiation was evaluated for two types of breast cancermore » cell lines (α /β=10, and α /β =3.8) at 20 Gy dose prescribed at the applicator surface. Cancer cell distributions in the postsurgical tissue field were assumed to be a Gaussian with the standard deviations of 0.5, 1 and 2 mm respectively, namely the cancer cell infiltrations of 1.5, 3, and 6 mm respectively. The surface cancer cell percentage was assumed to be 0.01%, 0.1%, 1% and 10% separately. The equivalent uniform doses (EUD) for all the scenarios were calculated. Results: The EUDs were found to be dependent on the distributions of cancer cells, but independent of the cancer cell radio-sensitivities and the density at the surface. EUDs of 50 keV are 1% larger than that of 40 keV. For a prescription dose of 20 Gy, EUDs of 50 keV beam are 17.52, 16.21 and 13.14 Gy respectively for 0.5, 1.0 and 2.0 mm of the standard deviation of cancer cell Gaussian distributions. Conclusion: The impact by selected energies of IORT beams is very minimal. When energy is changed from 50 keV to 40 keV, the EUDs are almost the same for the same cancer cell distribution. 40 keV can be safely used as an alternative of 50 keV beam in IORT.« less

Mixed quantum/classical investigation of the photodissociation of NH3(Ã) and a practical method for maintaining zero-point energy in classical trajectories

NASA Astrophysics Data System (ADS)

Bonhommeau, David; Truhlar, Donald G.

2008-07-01

The photodissociation dynamics of ammonia upon excitation of the out-of-plane bending mode (mode ν2 with n2=0,…,6 quanta of vibration) in the à electronic state is investigated by means of several mixed quantum/classical methods, and the calculated final-state properties are compared to experiments. Five mixed quantum/classical methods are tested: one mean-field approach (the coherent switching with decay of mixing method), two surface-hopping methods [the fewest switches with time uncertainty (FSTU) and FSTU with stochastic decay (FSTU/SD) methods], and two surface-hopping methods with zero-point energy (ZPE) maintenance [the FSTU /SD+trajectory projection onto ZPE orbit (TRAPZ) and FSTU /SD+minimal TRAPZ (mTRAPZ) methods]. We found a qualitative difference between final NH2 internal energy distributions obtained for n2=0 and n2>1, as observed in experiments. Distributions obtained for n2=1 present an intermediate behavior between distributions obtained for smaller and larger n2 values. The dynamics is found to be highly electronically nonadiabatic with all these methods. NH2 internal energy distributions may have a negative energy tail when the ZPE is not maintained throughout the dynamics. The original TRAPZ method was designed to maintain ZPE in classical trajectories, but we find that it leads to unphysically high internal vibrational energies. The mTRAPZ method, which is new in this work and provides a general method for maintaining ZPE in either single-surface or multisurface trajectories, does not lead to unphysical results and is much less time consuming. The effect of maintaining ZPE in mixed quantum/classical dynamics is discussed in terms of agreement with experimental findings. The dynamics for n2=0 and n2=6 are also analyzed to reveal details not available from experiment, in particular, the time required for quenching of electronic excitation and the adiabatic energy gap and geometry at the time of quenching.

Mixed quantum/classical investigation of the photodissociation of NH3(A) and a practical method for maintaining zero-point energy in classical trajectories.

PubMed

Bonhommeau, David; Truhlar, Donald G

2008-07-07

The photodissociation dynamics of ammonia upon excitation of the out-of-plane bending mode (mode nu(2) with n(2)=0,[ellipsis (horizontal)],6 quanta of vibration) in the A electronic state is investigated by means of several mixed quantum/classical methods, and the calculated final-state properties are compared to experiments. Five mixed quantum/classical methods are tested: one mean-field approach (the coherent switching with decay of mixing method), two surface-hopping methods [the fewest switches with time uncertainty (FSTU) and FSTU with stochastic decay (FSTU/SD) methods], and two surface-hopping methods with zero-point energy (ZPE) maintenance [the FSTUSD+trajectory projection onto ZPE orbit (TRAPZ) and FSTUSD+minimal TRAPZ (mTRAPZ) methods]. We found a qualitative difference between final NH(2) internal energy distributions obtained for n(2)=0 and n(2)>1, as observed in experiments. Distributions obtained for n(2)=1 present an intermediate behavior between distributions obtained for smaller and larger n(2) values. The dynamics is found to be highly electronically nonadiabatic with all these methods. NH(2) internal energy distributions may have a negative energy tail when the ZPE is not maintained throughout the dynamics. The original TRAPZ method was designed to maintain ZPE in classical trajectories, but we find that it leads to unphysically high internal vibrational energies. The mTRAPZ method, which is new in this work and provides a general method for maintaining ZPE in either single-surface or multisurface trajectories, does not lead to unphysical results and is much less time consuming. The effect of maintaining ZPE in mixed quantum/classical dynamics is discussed in terms of agreement with experimental findings. The dynamics for n(2)=0 and n(2)=6 are also analyzed to reveal details not available from experiment, in particular, the time required for quenching of electronic excitation and the adiabatic energy gap and geometry at the time of quenching.

Quantum state-resolved energy transfer dynamics at gas-liquid interfaces: IR laser studies of CO2 scattering from perfluorinated liquids.

PubMed

Perkins, Bradford G; Häber, Thomas; Nesbitt, David J

2005-09-01

An apparatus for detailed study of quantum state-resolved inelastic energy transfer dynamics at the gas-liquid interface is described. The approach relies on supersonic jet-cooled molecular beams impinging on a continuously renewable liquid surface in a vacuum and exploits sub-Doppler high-resolution laser absorption methods to probe rotational, vibrational, and translational distributions in the scattered flux. First results are presented for skimmed beams of jet-cooled CO(2) (T(beam) approximately 15 K) colliding at normal incidence with a liquid perfluoropolyether (PFPE) surface at E(inc) = 10.6(8) kcal/mol. The experiment uses a tunable Pb-salt diode laser for direct absorption on the CO(2) nu(3) asymmetric stretch. Measured rotational distributions in both 00(0)0 and 01(1)0 vibrational manifolds indicate CO(2) inelastically scatters from the liquid surface into a clearly non-Boltzmann distribution, revealing nonequilibrium dynamics with average rotational energies in excess of the liquid (T(s) = 300 K). Furthermore, high-resolution analysis of the absorption profiles reveals that Doppler widths correspond to temperatures significantly warmer than T(s) and increase systematically with the J rotational state. These rotational and translational distributions are consistent with two distinct gas-liquid collision pathways: (i) a T approximately 300 K component due to trapping-desorption (TD) and (ii) a much hotter distribution (T approximately 750 K) due to "prompt" impulsive scattering (IS) from the gas-liquid interface. By way of contrast, vibrational populations in the CO(2) bending mode are inefficiently excited by scattering from the liquid, presumably reflecting much slower T-V collisional energy transfer rates.

Mass-velocity and size-velocity distributions of ejecta cloud from shock-loaded tin surface using large scale molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Durand, Olivier; Soulard, Laurent

2015-06-01

The mass (volume and areal densities) versus velocity as well as the size versus velocity distributions of a shock-induced cloud of particles are investigated using large scale molecular dynamics (MD) simulations. A generic 3D tin crystal with a sinusoidal free surface roughness is set in contact with vacuum and shock-loaded so that it melts directly on shock. At the reflection of the shock wave onto the perturbations of the free surface, 2D sheets/jets of liquid metal are ejected. The simulations show that the distributions may be described by an analytical model based on the propagation of a fragmentation zone, from the tip of the sheets to the free surface, within which the kinetic energy of the atoms decreases as this zone comes closer to the free surface on late times. As this kinetic energy drives (i) the (self-similar) expansion of the zone once it has broken away from the sheet and (ii) the average size of the particles which result from fragmentation in the zone, the ejected mass and the average size of the particles progressively increase in the cloud as fragmentation occurs closer to the free surface. Though relative to nanometric scales, our model reproduces quantitatively experimental profiles and may help in their analysis.

Antiferromagnetic MnN layer on the MnGa(001) surface

NASA Astrophysics Data System (ADS)

Guerrero-Sánchez, J.; Takeuchi, Noboru

2016-12-01

Spin polarized first principles total energy calculations have been applied to study the stability and magnetic properties of the MnGa(001) surface and the formation of a topmost MnN layer with the deposit of nitrogen. Before nitrogen adsorption, surface formation energies show a stable gallium terminated ferromagnetic surface. After incorporation of nitrogen atoms, the antiferromagnetic manganese terminated surface becomes stable due to the formation of a MnN layer (Mn-N bonding at the surface). Spin density distribution shows a ferromagnetic/antiferromagnetic arrangement in the first surface layers. This thermodynamically stable structure may be exploited to growth MnGa/MnN magnetic heterostructures as well as to look for exchange biased systems.

Experimental validation of a sub-surface model of solar power for distributed marine sensor systems

NASA Astrophysics Data System (ADS)

Hahn, Gregory G.; Cantin, Heather P.; Shafer, Michael W.

2016-04-01

The capabilities of distributed sensor systems such as marine wildlife telemetry tags could be significantly enhanced through the integration of photovoltaic modules. Photovoltaic cells could be used to supplement the primary batteries for wildlife telemetry tags to allow for extended tag deployments, wherein larger amounts of data could be collected and transmitted in near real time. In this article, we present experimental results used to validate and improve key aspects of our original model for sub-surface solar power. We discuss the test methods and results, comparing analytic predictions to experimental results. In a previous work, we introduced a model for sub-surface solar power that used analytic models and empirical data to predict the solar irradiance available for harvest at any depth under the ocean's surface over the course of a year. This model presented underwater photovoltaic transduction as a viable means of supplementing energy for marine wildlife telemetry tags. The additional data provided by improvements in daily energy budgets would enhance the temporal and spatial comprehension of the host's activities and/or environments. Photovoltaic transduction is one method that has not been widely deployed in the sub-surface marine environments despite widespread use on terrestrial and avian species wildlife tag systems. Until now, the use of photovoltaic cells for underwater energy harvesting has generally been disregarded as a viable energy source in this arena. In addition to marine telemetry systems, photovoltaic energy harvesting systems could also serve as a means of energy supply for autonomous underwater vehicles (AUVs), as well as submersible buoys for oceanographic data collection.

[Can the local energy minimization refine the PDB structures of different resolution universally?].

PubMed

Godzi, M G; Gromova, A P; Oferkin, I V; Mironov, P V

2009-01-01

The local energy minimization was statistically validated as the refinement strategy for PDB structure pairs of different resolution. Thirteen pairs of structures with the only difference in resolution were extracted from PDB, and the structures of 11 identical proteins obtained by different X-ray diffraction techniques were represented. The distribution of RMSD value was calculated for these pairs before and after the local energy minimization of each structure. The MMFF94 field was used for energy calculations, and the quasi-Newton method was used for local energy minimization. By comparison of these two RMSD distributions, the local energy minimization was proved to statistically increase the structural differences in pairs so that it cannot be used for refinement purposes. To explore the prospects of complex refinement strategies based on energy minimization, randomized structures were obtained by moving the initial PDB structures as far as the minimized structures had been moved in a multidimensional space of atomic coordinates. For these randomized structures, the RMSD distribution was calculated and compared with that for minimized structures. The significant differences in their mean values proved the energy surface of the protein to have only few minima near the conformations of different resolution obtained by X-ray diffraction for PDB. Some other results obtained by exploring the energy surface near these conformations are also presented. These results are expected to be very useful for the development of new protein refinement strategies based on energy minimization.

Contribution of the hydrostatic pressure to the shape of silver island particles

NASA Astrophysics Data System (ADS)

Anno, E.; Hoshino, R.

1984-09-01

We have investigated the shape change of silver island particles caused by the surface energy reduction. When the surface energy was reduced by the reaction with hydrogen sulfide, the flattening of the particles was observed. As is well known, the similar shape change takes place when the particle size increases. Therefore, the particle shape is considered to depend both on the surface energy and the particle size. From this consideration, we predict the contribution of the hydrostatic pressure P to the particle shape. As evidence of this contribution, we consider the existence of the critical size below which P is larger than the adhesive force FA between deposit and substrate surface. Investigating the influence of the flattening due to the surface energy reduction on the size distribution, the critical size is found and estimated to be about 80 Å in diameter. This value is comparable with that estimated from the condition P = FA.

Shattering of SiMe3+ during surface-induced dissociation

NASA Astrophysics Data System (ADS)

Schultz, David G.; Hanley, Luke

1998-12-01

We provide experimental evidence that upon hyperthermal impact of Si(CD3)3+ ions with an organic surface, a portion of the ions undergo dissociation while still in contact with the surface. We use a tandem configuration of quadrupole mass spectrometers along with an energy analyzer to measure the kinetic energy distributions of the fragments that form as a result of the surface scattering of 25 eV Si(CD3)3+. These distributions are different for scattering from a clean Au(111) surface versus scattering from an organic surface composed of a self-assembled monolayer of hexanethiolate on Au(111). Parent and fragment ions recoil from the clean Au(111) surface with the same velocity, as is expected for fragmentation away from the surface. However, the same scattering products recoil from the organic surface with different velocities but similar energies, suggesting that the fragmentation dynamics are modified by surface interactions. We perform molecular dynamics simulations which predict residence times of ˜210 fs at the organic surface and ˜20 fs at the Au surface. The simulations also predict that 13% and 31% of the ions fragment within 1.1 ps of surface impact at the organic and Au surfaces, respectively. Thus, the experimental observation of dissociation at only the organic surface results from its longer ion-surface interaction time. The fragmentation time scale predicted by Rice-Ramsperger-Kassel-Marcus calculations is yet longer, suggesting that at least a portion of the surface-induced dissociation of Si(CD3)3+ may occur via a nonstatistical mechanism. Our interpretation draws heavily from an analogous "shattering" mechanism previously proposed for cluster-surface scattering [E. Hendell, U. Even, T. Raz, and R. D. Levine, Phys. Rev. Lett. 75, 2670 (1995)].

Control of optical properties of metal-dielectric planar plasmonic nanostructures by adjusting their architecture in the case of TiAlN/Ag system

NASA Astrophysics Data System (ADS)

Wainstein, D. L.; Vakhrushev, V. O.; Kovalev, A. I.

2017-05-01

The multilayer Ag/(Ti34Al66)N metal-insulator-metal (MIM) heterostructures with different thicknesses of individual layers varied from several to several hundred nanometers were fabricated by DC-magnetron sputtering on the surfaces of Si single crystal wafers. The coatings structure was determined by STEM. The phase composition and crystallography of individual layers were studied by X-ray diffraction. The reflection indexes were measured in the photons energies range from 1 to 5 eV, or from 1240 to 248 nm. The spectroscopy of plasmon losses and plasmon microscopy allowed us to measure the plasmons losses characteristic energies and their surface distribution. The energies of plasmons peaks and their locations are strongly depending on Ag layers thickness in the MIM nanocomposite. The surface plasmon with energy about 4 eV was observed in the middle of 20 nm Ag layer. The plasmons were localized at the metal/dielectric interface for Ag layers 5 nm and less. The reflectance spectral profiles edges positions at long and short waves are correlated with plasmons energies and features of their spatial distribution. The MIMs based on the TiAlN/Ag can find applications as optical filters, photovoltaic energy conversion devices, etc.

Self-consistent many-electron theory of electron work functions and surface potential characteristics for selected metals

NASA Technical Reports Server (NTRS)

Smith, J. R.

1969-01-01

Electron work functions, surface potentials, and electron number density distributions and electric fields in the surface region of 26 metals were calculated from first principles within the free electron model. Calculation proceeded from an expression of the total energy as a functional of the electron number density, including exchange and correlation energies, as well as a first inhomogeneity term. The self-consistent solution was obtained via a variational procedure. Surface barriers were due principally to many-body effects; dipole barriers were small only for some alkali metals, becoming quite large for the transition metals. Surface energies were inadequately described by this model, which neglects atomistic effects. Reasonable results were obtained for electron work functions and surface potential characteristics, maximum electron densities varying by a factor of over 60.

Biofuels for sustainable transportation

DOT National Transportation Integrated Search

2000-06-01

Biomass is an attractive energy source for a number of reasons. First, it : is renewable as long as it is properly managed. It is also more evenly distributed : over the Earths surface than are finite energy sources, and may be : exploited using m...

Energy, entropy and mass scaling relations for elliptical galaxies. Towards a physical understanding of their photometric properties

NASA Astrophysics Data System (ADS)

Márquez, I.; Lima Neto, G. B.; Capelato, H.; Durret, F.; Lanzoni, B.; Gerbal, D.

2001-12-01

In the present paper, we show that elliptical galaxies (Es) obey a scaling relation between potential energy and mass. Since they are relaxed systems in a post violent-relaxation stage, they are quasi-equilibrium gravitational systems and therefore they also have a quasi-constant specific entropy. Assuming that light traces mass, these two laws imply that in the space defined by the three Sérsic law parameters (intensity Sigma0 , scale a and shape nu ), elliptical galaxies are distributed on two intersecting 2-manifolds: the Entropic Surface and the Energy-Mass Surface. Using a sample of 132 galaxies belonging to three nearby clusters, we have verified that ellipticals indeed follow these laws. This also implies that they are distributed along the intersection line (the Energy-Entropy line), thus they constitute a one-parameter family. These two physical laws (separately or combined), allow to find the theoretical origin of several observed photometrical relations, such as the correlation between absolute magnitude and effective surface brightness, and the fact that ellipticals are located on a surface in the [log Reff, -2.5 log Sigma0, log nu ] space. The fact that elliptical galaxies are a one-parameter family has important implications for cosmology and galaxy formation and evolution models. Moreover, the Energy-Entropy line could be used as a distance indicator.

An advanced molecule-surface scattering instrument for study of vibrational energy transfer in gas-solid collisions.

PubMed

Ran, Qin; Matsiev, Daniel; Wodtke, Alec M; Auerbach, Daniel J

2007-10-01

We describe an advanced and highly sensitive instrument for quantum state-resolved molecule-surface energy transfer studies under ultrahigh vacuum (UHV) conditions. The apparatus includes a beam source chamber, two differential pumping chambers, and a UHV chamber for surface preparation, surface characterization, and molecular beam scattering. Pulsed and collimated supersonic molecular beams are generated by expanding target molecule mixtures through a home-built pulsed nozzle, and excited quantum state-selected molecules were prepared via tunable, narrow-band laser overtone pumping. Detection systems have been designed to measure specific vibrational-rotational state, time-of-flight, angular and velocity distributions of molecular beams coming to and scattered off the surface. Facilities are provided to clean and characterize the surface under UHV conditions. Initial experiments on the scattering of HCl(v = 0) from Au(111) show many advantages of this new instrument for fundamental studies of the energy transfer at the gas-surface interface.

Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces: H2 on Ag(111)

NASA Astrophysics Data System (ADS)

Maurer, Reinhard J.; Jiang, Bin; Guo, Hua; Tully, John C.

2017-06-01

Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on the fly from density functional theory, we find strong mode dependence and a dominance of nonadiabatic energy loss along the bond stretch coordinate for scattering and dissociative chemisorption of H2 on the Ag(111) surface. Exemplary trajectories with varying initial conditions indicate that this mode specificity translates into modulated energy loss during a dissociative chemisorption event. Despite minor nonadiabatic energy loss of about 5%, the directionality of friction forces induces dynamical steering that affects individual reaction outcomes, specifically for low-incidence energies and vibrationally excited molecules. Mode-specific friction induces enhanced loss of rovibrational rather than translational energy and will be most visible in its effect on final energy distributions in molecular scattering experiments.

Distribution of a Glycosylphosphatidylinositol-anchored Protein at the Apical Surface of MDCK Cells Examined at a Resolution of <100 Å Using Imaging Fluorescence Resonance Energy Transfer

PubMed Central

Kenworthy, A.K.; Edidin, M.

1998-01-01

Membrane microdomains (“lipid rafts”) enriched in glycosylphosphatidylinositol (GPI)-anchored proteins, glycosphingolipids, and cholesterol have been implicated in events ranging from membrane trafficking to signal transduction. Although there is biochemical evidence for such membrane microdomains, they have not been visualized by light or electron microscopy. To probe for microdomains enriched in GPI- anchored proteins in intact cell membranes, we used a novel form of digital microscopy, imaging fluorescence resonance energy transfer (FRET), which extends the resolution of fluorescence microscopy to the molecular level (<100 Å). We detected significant energy transfer between donor- and acceptor-labeled antibodies against the GPI-anchored protein 5′ nucleotidase (5′ NT) at the apical membrane of MDCK cells. The efficiency of energy transfer correlated strongly with the surface density of the acceptor-labeled antibody. The FRET data conformed to theoretical predictions for two-dimensional FRET between randomly distributed molecules and were inconsistent with a model in which 5′ NT is constitutively clustered. Though we cannot completely exclude the possibility that some 5′ NT is in clusters, the data imply that most 5′ NT molecules are randomly distributed across the apical surface of MDCK cells. These findings constrain current models for lipid rafts and the membrane organization of GPI-anchored proteins. PMID:9660864

Electrostatic field and charge distribution in small charged dielectric droplets

NASA Astrophysics Data System (ADS)

Storozhev, V. B.

2004-08-01

The charge distribution in small dielectric droplets is calculated on the basis of continuum medium approximation. There are considered charged liquid spherical droplets of methanol in the range of nanometer sizes. The problem is solved by the following way. We find the free energy of some ion in dielectric droplet, which is a function of distribution of other ions in the droplet. The probability of location of the ion in some element of volume in the droplet is a function of its free energy in this element of volume. The same approach can be applied to other ions in the droplet. The obtained charge distribution differs considerably from the surface distribution. The curve of the charge distribution in the droplet as a function of radius has maximum near the surface. Relative concentration of charges in the vicinity of the center of the droplet does not equal to zero, and it is the higher, the less is the total charge of the droplet. According to the estimates the model is applicable if the droplet radius is larger than 10 nm.

High-level ab initio potential energy surface and dynamics of the F- + CH3I SN2 and proton-transfer reactions.

PubMed

Olasz, Balázs; Szabó, István; Czakó, Gábor

2017-04-01

Bimolecular nucleophilic substitution (S N 2) and proton transfer are fundamental processes in chemistry and F - + CH 3 I is an important prototype of these reactions. Here we develop the first full-dimensional ab initio analytical potential energy surface (PES) for the F - + CH 3 I system using a permutationally invariant fit of high-level composite energies obtained with the combination of the explicitly-correlated CCSD(T)-F12b method, the aug-cc-pVTZ basis, core electron correlation effects, and a relativistic effective core potential for iodine. The PES accurately describes the S N 2 channel producing I - + CH 3 F via Walden-inversion, front-side attack, and double-inversion pathways as well as the proton-transfer channel leading to HF + CH 2 I - . The relative energies of the stationary points on the PES agree well with the new explicitly-correlated all-electron CCSD(T)-F12b/QZ-quality benchmark values. Quasiclassical trajectory computations on the PES show that the proton transfer becomes significant at high collision energies and double-inversion as well as front-side attack trajectories can occur. The computed broad angular distributions and hot internal energy distributions indicate the dominance of indirect mechanisms at lower collision energies, which is confirmed by analyzing the integration time and leaving group velocity distributions. Comparison with available crossed-beam experiments shows usually good agreement.

Do we understand the temperature profile of air-water interface?

NASA Astrophysics Data System (ADS)

Solcerova, A.; van Emmerik, T. H. M.; Uittenbogaard, R.; van de Ven, F. H. M.; Van De Giesen, N.

2017-12-01

Lakes and reservoirs exchange energy with the atmosphere through long-wave radiation and turbulent heat fluxes. Calculation of those fluxes often depend on the surface temperature. Several recent studies used high resolution Distributed Temperature Sensing (DTS) to measure the temperature of air-water interface. We present results of three of such studies conducted on three different locations with three different climates (Ghana, Israel, The Netherland). Measurements from all presented studies show a distinct temperature drop close to the water surface during daytime. We provide several possible explanations for existence of such deviation of temperature, and discuss the plausibility of each. Explaining the measured temperature drop is crucial for a better understanding of the energy balance of lake surface, and estimation of the surface energy balance.

Supercapacitor Electrode Materials from Highly Porous Carbon Nanofibers with Tailored Pore Distributions

NASA Astrophysics Data System (ADS)

Chathurika Abeykoon, Nimali

Environmental and human health risks associated with the traditional methods of energy production (e.g., oil and gas) and intermittency and uncertainty of renewable sources (e.g., solar and wind) have led to exploring effective and alternative energy sources to meet the growing energy demands. Electricity based on energy storage devices are the most promising solutions for realization of these objectives. Among the energy storage devices, electrochemical double layer capacitors (EDLCs) or supercapacitors have become an attractive research interest due to their outstanding performance, especially high power densities, long cycle life and rapid charge and discharge times, which enables them to utilize in many applications including consumer electronics and transportation, where high power is needed. However, low energy density of supercapacitors is a major obstacle to compete with the commercially existing high energy density energy storage device such as batteries. The fabrication of advanced electrodes materials with very high surface area from novel precursors and utilization of electrolytes with higher operating voltages are essential to enhance energy density of supercapacitors. In this work, carbon nanofibers (CNFs) from different polymer precursors with new fabrication techniques are explored to develop highly porous carbon with tailored pore distributions to match with employed ionic liquid electrolytes (which possess high working voltages), to realize high energy storage capability. Novel electrode materials derived from electrospun immiscible polymer blends and synthesized copolymers and terpolymers were described. Pore distributions of CNFs were tailored by varying the composition of polymers in immiscible blends or varying the monomer ratios of copolymer or terpolymers. Chapter 1 gives the detailed introduction of supercapacitors including history and storage principle of EDLCs, fabrication of carbon nanofiber based electrodes and electrolytes employed for EDLCs. It also explains the necessity and the advantages of tailored high surface area nanofibers as an electrode materials for supercapacitors. Chapter 2 describes the preparation of high surface area carbon nanofibers using polymer blends containing PAN and PMMA and introduces an effective and simple strategy to improve the surface area of CNFs by using a sacrificial polymer, PMMA. Chapter 3 describes blending of high fractional free volume polymer, 6FDA-DAM: DABA (3:2) into PBI to increase surface area and by using the higher etch rate of 6FDA-DAM: DABA in the blend to optimize pore distribution of CNFs. Chapter 4 introduces a novel approach to increase surface area of CNFs without any physical or chemical activation by using an in situ porogen containing copolymer P(AN-co-IA). The concept developed here avoids unnecessary and complex extra activation steps when fabricating carbon nanofibers which leads to lower char yield and uncontrollable pore sizes. Chapter 5 describes enhancement of surface area by using terpolymer P(AN-VIM-IA) to develop a new precursor. This approach is further advantageous since terpolymer can combine superior electrochemical properties of homopolymer, PAN and P(AN- co-IA) and P(AN-co-VIM). Chapter 6 describes the use of commercially available small molecule compatibilizer 2-MI to tailor pore architecture of carbon fiber derived from the immiscible blend of PBI/6FDD to match with the ion sizes of ionic liquid electrolytes thereby increasing the surface area of the CNFs that is accessible to electrolytes.

Optothermal transfer simulation in laser-irradiated human dentin.

PubMed

Moriyama, Eduardo H; Zangaro, Renato A; Lobo, Paulo D C; Villaverde, Antonio Balbin; Pacheco, Marcos T; Watanabe, Ii-Sei; Vitkin, Alex

2003-04-01

Laser technology has been studied as a potential replacement to the conventional dental drill. However, to prevent pulpal cell damage, information related to the safety parameters using high-power lasers in oral mineralized tissues is needed. In this study, the heat distribution profiles at the surface and subsurface regions of human dentine samples irradiated with a Nd:YAG laser were simulated using Crank-Nicolson's finite difference method for different laser energies and pulse durations. Heat distribution throughout the dentin layer, from the external dentin surface to the pulp chamber wall, were calculated in each case, to investigate the details of pulsed laser-hard dental tissue interactions. The results showed that the final temperature at the pulp chamber wall and at the dentin surface are strongly dependent on the pulse duration, exposure time, and the energy contained in each pulse.

Scaling of size distributions of C60 and C70 fullerene surface islands

NASA Astrophysics Data System (ADS)

Dubrovskii, V. G.; Berdnikov, Y.; Olyanich, D. A.; Mararov, V. V.; Utas, T. V.; Zotov, A. V.; Saranin, A. A.

2017-06-01

We present experimental data and a theoretical analysis for the size distributions of C60 and C70 surface islands deposited onto In-modified Si(111)√3 × √3-Au surface under different conditions. We show that both fullerene islands feature an analytic Vicsek-Family scaling shape where the scaled size distributions are given by a power law times an incomplete beta-function with the required normalization. The power exponent in this distribution corresponds to the fractal shape of two-dimensional islands, confirmed by the experimentally observed morphologies. Quite interestingly, we do not see any significant difference between C60 and C70 fullerenes in terms of either scaling parameters or temperature dependence of the diffusion constants. In particular, we deduce the activation energy for surface diffusion of ED = 140 ± 10 meV for both types of fullerenes.

Energy harvesting through gas dynamics in the free molecular flow regime between structured surfaces at different temperatures

NASA Astrophysics Data System (ADS)

Baier, Tobias; Dölger, Julia; Hardt, Steffen

2014-05-01

For a gas confined between surfaces held at different temperatures the velocity distribution shows a significant deviation from the Maxwell distribution when the mean free path of the molecules is comparable to or larger than the channel dimensions. If one of the surfaces is suitably structured, this nonequilibrium distribution can be exploited for momentum transfer in a tangential direction between the two surfaces. This opens up the possibility to extract work from the system which operates as a heat engine. Since both surfaces are held at constant temperatures, the mode of momentum transfer is different from the thermal creep flow that has gained more attention so far. This situation is studied in the limit of free-molecular flow for the case that an unstructured surface is allowed to move tangentially with respect to a structured surface. Parameter studies are conducted, and configurations with maximum thermodynamic efficiency are identified. Overall, it is shown that significant efficiencies can be obtained by tangential momentum transfer between structured surfaces.

Energy harvesting through gas dynamics in the free molecular flow regime between structured surfaces at different temperatures.

PubMed

Baier, Tobias; Dölger, Julia; Hardt, Steffen

2014-05-01

For a gas confined between surfaces held at different temperatures the velocity distribution shows a significant deviation from the Maxwell distribution when the mean free path of the molecules is comparable to or larger than the channel dimensions. If one of the surfaces is suitably structured, this nonequilibrium distribution can be exploited for momentum transfer in a tangential direction between the two surfaces. This opens up the possibility to extract work from the system which operates as a heat engine. Since both surfaces are held at constant temperatures, the mode of momentum transfer is different from the thermal creep flow that has gained more attention so far. This situation is studied in the limit of free-molecular flow for the case that an unstructured surface is allowed to move tangentially with respect to a structured surface. Parameter studies are conducted, and configurations with maximum thermodynamic efficiency are identified. Overall, it is shown that significant efficiencies can be obtained by tangential momentum transfer between structured surfaces.

Study of dispersion of mass distribution of ultra-high energy cosmic rays using a surface array of muon and electromagnetic detectors

NASA Astrophysics Data System (ADS)

Vícha, Jakub; Trávníček, Petr; Nosek, Dalibor; Ebr, Jan

2015-09-01

We consider a hypothetical observatory of ultra-high energy cosmic rays consisting of two surface detector arrays that measure independently electromagnetic and muon signals induced by air showers. Using the constant intensity cut method, sets of events ordered according to each of both signal sizes are compared giving the number of matched events. Based on its dependence on the zenith angle, a parameter sensitive to the dispersion of the distribution of the logarithmic mass of cosmic rays is introduced. The results obtained using two post-LHC models of hadronic interactions are very similar and indicate a weak dependence on details of these interactions.

The boron implantation in the varied zone MBE MCT epilayer

NASA Astrophysics Data System (ADS)

Voitsekhovskii, Alexander V.; Grigor'ev, Denis V.; Kokhanenko, Andrey P.; Korotaev, Alexander G.; Sidorov, Yuriy G.; Varavin, Vasiliy S.; Dvoretsky, Sergey A.; Mikhailov, Nicolay N.; Talipov, Niyaz Kh.

2005-09-01

In the paper experimental results on boron implantation of the CdxHg1-xTe epilayers with various composition near surface of the material are discussed. The electron concentration in the surface layer after irradiation vs irradiation dose and ion energy are investigated for range of doses 1011 - 3•1015 cm-2 and energies of 20 - 150 keV. Also the results of the electrical active defects distribution measurement, carried out by differential Hall method, after boron implantation are represented. Consideration of the received data shows, that composition gradient influence mainly on the various dynamics of accumulation of electric active radiation defects. The electric active defects distribution analysis shows, that the other factors are negligible.

Hidden regularity and universal classification of fast side chain motions in proteins

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

Rajeshwar, Rajitha; Smith, Jeremy C.; Krishnam, Marimuthu

Proteins display characteristic dynamical signatures that appear to be universal across all proteins regardless of topology and size. Here, we systematically characterize the universal features of fast side chain motions in proteins by examining the conformational energy surfaces of individual residues obtained using enhanced sampling molecular dynamics simulation (618 free energy surfaces obtained from 0.94 s MD simulation). The side chain conformational free energy surfaces obtained using the adaptive biasing force (ABF) method for a set of eight proteins with different molecular weights and secondary structures are used to determine the methyl axial NMR order parameters (O axis 2), populationsmore » of side chain rotamer states (ρ), conformational entropies (S conf), probability fluxes, and activation energies for side chain inter-rotameric transitions. The free energy barriers separating side chain rotamer states range from 0.3 to 12 kcal/mol in all proteins and follow a trimodal distribution with an intense peak at ~5 kcal/mol and two shoulders at ~3 and ~7.5 kcal/mol, indicating that some barriers are more favored than others by proteins to maintain a balance between their conformational stability and flexibility. The origin and the influences of the trimodal barrier distribution on the distribution of O axis 2 and the side chain conformational entropy are discussed. A hierarchical grading of rotamer states based on the conformational free energy barriers, entropy, and probability flux reveals three distinct classes of side chains in proteins. A unique nonlinear correlation is established between O axis 2 and the side chain rotamer populations (ρ). In conclusion, the apparent universality in O axis 2 versus correlation, trimodal barrier distribution, and distinct characteristics of three classes of side chains observed among all proteins indicates a hidden regularity (or commonality) in the dynamical heterogeneity of fast side chain motions in proteins.« less

Velocity-Map Imaging for Emittance Characterization of Multiphoton Electron Emission from a Gold Surface

NASA Astrophysics Data System (ADS)

Ye, Hong; Trippel, Sebastian; Di Fraia, Michele; Fallahi, Arya; Mücke, Oliver D.; Kärtner, Franz X.; Küpper, Jochen

2018-04-01

A velocity-map-imaging spectrometer is demonstrated to characterize the normalized emittance (root-mean-square, rms) of photoemitted electron bunches. Both the two-dimensional spatial distribution and the projected velocity distribution images of photoemitted electrons are recorded by the detection system and analyzed to obtain the normalized emittance (rms). With the presented distribution function of the electron photoemission angles, a mathematical method is implemented to reconstruct the three-dimensional velocity distribution. As a first example, multiphoton emission from a planar Au surface is studied via irradiation at a glancing angle by intense 45-fs laser pulses at a central wavelength of 800 nm. The reconstructed energy distribution agrees very well with the Berglund-Spicer theory of photoemission. The normalized emittance (rms) of the intrinsic electron bunch is characterized to be 128 and 14 nm rad in the X and Y directions, respectively. The demonstrated imaging spectrometer has the ability to characterize the normalized emittance (rms) in a few minutes with a fine energy resolution of 0.2 meV in the image center and will, thereby, foster the further development of x-ray free-electron-laser injectors and ultrafast electron diffraction, and it opens up opportunities for studying correlated electron emission from surfaces and vacuum nanoelectronic devices.

Fission fragment mass and total kinetic energy distributions of spontaneously fissioning plutonium isotopes

NASA Astrophysics Data System (ADS)

Pomorski, K.; Nerlo-Pomorska, B.; Bartel, J.; Schmitt, C.

2018-03-01

The fission-fragment mass and total kinetic energy (TKE) distributions are evaluated in a quantum mechanical framework using elongation, mass asymmetry, neck degree of freedom as the relevant collective parameters in the Fourier shape parametrization recently developed by us. The potential energy surfaces (PES) are calculated within the macroscopic-microscopic model based on the Lublin-Strasbourg Drop (LSD), the Yukawa-folded (YF) single-particle potential and a monopole pairing force. The PES are presented and analysed in detail for even-even Plutonium isotopes with A = 236-246. They reveal deep asymmetric valleys. The fission-fragment mass and TKE distributions are obtained from the ground state of a collective Hamiltonian computed within the Born-Oppenheimer approximation, in the WKB approach by introducing a neck-dependent fission probability. The calculated mass and total kinetic energy distributions are found in good agreement with the data.

Nonlinear oscillations of inviscid free drops

NASA Technical Reports Server (NTRS)

Patzek, T. W.; Benner, R. E., Jr.; Basaran, O. A.; Scriven, L. E.

1991-01-01

The present analysis of free liquid drops' inviscid oscillations proceeds through solution of Bernoulli's equation to obtain the free surface shape and of Laplace's equation for the velocity potential field. Results thus obtained encompass drop-shape sequences, pressure distributions, particle paths, and the temporal evolution of kinetic and surface energies; accuracy is verified by the near-constant drop volume and total energy, as well as the diminutiveness of mass and momentum fluxes across drop surfaces. Further insight into the nature of oscillations is provided by Fourier power spectrum analyses of mode interactions and frequency shifts.

Simulating fluxes from heterogeneous land surfaces: Explicit subgrid method employing the biosphere-atmosphere transfer scheme (BATS)

NASA Technical Reports Server (NTRS)

Seth, Anji; Giorgi, Filippo; Dickinson, Robert E.

1994-01-01

A vectorized version of the biosphere-atmosphere transfer scheme (VBATS) is used to study moisture, energy, and momentum fluxes from heterogeneous land surfaces st the scale of an atmospheric model (AM) grid cells. To incorporate subgrid scale inhomogeneity, VBATS includes two important features: (1) characterization of the land surface (vegetation and soil parameters) at N subgrid points within an AM grid cell and (2) explicit distribution of climate forcing (precipitation, clouds, etc.) over the subgrid. In this study, VBATS is used in stand-alone mode to simulate a single AM grid cell and to evaluate the effects of subgrid scale vegetation and climate specification on the surface fluxes and hydrology. It is found that the partitioning of energy can be affected by up to 30%, runoff by 50%, and surface stress in excess of 60%. Distributing climate forcing over the AM grid cell increases the Bowen ratio, as a result of enhanced sensible heat flux and reduced latent heat flux. The combined effect of heterogeneous vegetation and distribution of climate is found to be dependent on the dominat vegetation class in the AM grid cell. Development of this method is part of a larger program to explore the importance of subgrid scale processes in regional and global climate simulations.

Extraction of topographic and material contrasts on surfaces from SEM images obtained by energy filtering detection with low-energy primary electrons.

PubMed

Nagoshi, Masayasu; Aoyama, Tomohiro; Sato, Kaoru

2013-01-01

Secondary electron microscope (SEM) images have been obtained for practical materials using low primary electron energies and an in-lens type annular detector with changing negative bias voltage supplied to a grid placed in front of the detector. The kinetic-energy distribution of the detected electrons was evaluated by the gradient of the bias-energy dependence of the brightness of the images. This is divided into mainly two parts at about 500 V, high and low brightness in the low- and high-energy regions, respectively and shows difference among the surface regions having different composition and topography. The combination of the negative grid bias and the pixel-by-pixel image subtraction provides the band-pass filtered images and extracts the material and topographic information of the specimen surfaces. Copyright © 2012 Elsevier B.V. All rights reserved.

On the turbulent friction layer for rising pressure

NASA Technical Reports Server (NTRS)

Wieghardt, K; Tillmann, W

1951-01-01

Among the information presented are included displacement, momentum, and kinetic energy thicknesses, shearing stress distributions across boundary layer, and surface friction coefficients. The Gruschwitz method and its modifications are examined and tested. An energy theorem for the turbulent boundary layer is introduced and discussed but does not lead to a method for the prediction of the behavior of the turbulent boundary layer because relations for the shearing stress and the surface friction are lacking.

Associative desorption of hydrogen isotopologues from copper surfaces: Characterization of two reaction mechanisms

NASA Astrophysics Data System (ADS)

Kaufmann, Sven; Shuai, Quan; Auerbach, Daniel J.; Schwarzer, Dirk; Wodtke, Alec M.

2018-05-01

We report quantum-state resolved measurements of angular and velocity distributions of the associative desorption of H2, HD, and D2 from Cu(111) and Cu(211) surfaces. The desorbing molecules have bimodal velocity distributions comprising a "fast" channel and a "slow" channel on both facets. The "fast channel" is promoted by both hydrogen incidence translational and vibrational energy, while the "slow channel" is promoted by vibrational energy but inhibited by translational energy. Using detailed balance, we determine state-specific reaction probabilities for dissociative adsorption and compare these to theoretical calculations. The results for the activation barrier for the "fast channel" on Cu(111) are in agreement with theory within "chemical accuracy" (1 kcal/mole). Results on the Cu(211) facet provide direct information on the effect of increasing step density, which is commonly believed to increase reactivity. Differences in reactivity on the (111) and (211) facets are subtle - quantum state specific reactivity on the (211) surface is characterized by a broader distribution of barrier heights whose average values are higher than for reaction on (111). We fully characterize the "slow channel," which has not been found in theoretical calculations although it makes up a large fraction of the reactivity in these experiments.

Adsorption and solvation of ethanol at the water liquid-vapor interface: a molecular dynamics study

NASA Technical Reports Server (NTRS)

Wilson, M. A.; Pohorille, A.

1997-01-01

The free energy profiles of methanol and ethanol at the water liquid-vapor interface at 310K were calculated using molecular dynamics computer simulations. Both alcohols exhibit a pronounced free energy minimum at the interface and, therefore, have positive adsorption at this interface. The surface excess was computed from the Gibbs adsorption isotherm and was found to be in good agreement with experimental results. Neither compound exhibits a free energy barrier between the bulk and the surface adsorbed state. Scattering calculations of ethanol molecules from a gas phase thermal distribution indicate that the mass accommodation coefficient is 0.98, and the molecules become thermalized within 10 ps of striking the interface. It was determined that the formation of the solvation structure around the ethanol molecule at the interface is not the rate-determining step in its uptake into water droplets. The motion of an ethanol molecule in a water lamella was followed for 30 ns. The time evolution of the probability distribution of finding an ethanol molecule that was initially located at the interface is very well described by the diffusion equation on the free energy surface.

Measurement of the adsorption energy difference between ortho- and para-D2 on an amorphous ice surface.

PubMed

Amiaud, L; Momeni, A; Dulieu, F; Fillion, J H; Matar, E; Lemaire, J-L

2008-02-08

Molecular hydrogen interaction on water ice surfaces is a major process taking place in interstellar dense clouds. By coupling laser detection and classical thermal desorption spectroscopy, it is possible to study the effect of rotation of D(2) on adsorption on amorphous solid water ice surfaces. The desorption profiles of ortho- and para-D(2) are different. This difference is due to a shift in the adsorption energy distribution of the two lowest rotational states. Molecules in J''=1 rotational state are on average more strongly bound to the ice surface than those in J''=0 rotational state. This energy difference is estimated to be 1.4+/-0.3 meV. This value is in agreement with previous calculation and interpretation. The nonspherical wave function J'' =1 has an interaction with the asymmetric part of the adsorption potential and contributes positively in the binding energy.

Depth of Ultra High Energy Cosmic Ray Induced Air Shower Maxima Measured by the Telescope Array Black Rock and Long Ridge FADC Fluorescence Detectors and Surface Array in Hybrid Mode

NASA Astrophysics Data System (ADS)

Abbasi, R. U.; Abe, M.; Abu-Zayyad, T.; Allen, M.; Azuma, R.; Barcikowski, E.; Belz, J. W.; Bergman, D. R.; Blake, S. A.; Cady, R.; Cheon, B. G.; Chiba, J.; Chikawa, M.; di Matteo, A.; Fujii, T.; Fujita, K.; Fukushima, M.; Furlich, G.; Goto, T.; Hanlon, W.; Hayashi, M.; Hayashi, Y.; Hayashida, N.; Hibino, K.; Honda, K.; Ikeda, D.; Inoue, N.; Ishii, T.; Ishimori, R.; Ito, H.; Ivanov, D.; Jeong, H. M.; Jeong, S. M.; Jui, C. C. H.; Kadota, K.; Kakimoto, F.; Kalashev, O.; Kasahara, K.; Kawai, H.; Kawakami, S.; Kawana, S.; Kawata, K.; Kido, E.; Kim, H. B.; Kim, J. H.; Kim, J. H.; Kishigami, S.; Kitamura, S.; Kitamura, Y.; Kuzmin, V.; Kuznetsov, M.; Kwon, Y. J.; Lee, K. H.; Lubsandorzhiev, B.; Lundquist, J. P.; Machida, K.; Martens, K.; Matsuyama, T.; Matthews, J. N.; Mayta, R.; Minamino, M.; Mukai, K.; Myers, I.; Nagasawa, K.; Nagataki, S.; Nakamura, R.; Nakamura, T.; Nonaka, T.; Oda, H.; Ogio, S.; Ogura, J.; Ohnishi, M.; Ohoka, H.; Okuda, T.; Omura, Y.; Ono, M.; Onogi, R.; Oshima, A.; Ozawa, S.; Park, I. H.; Pshirkov, M. S.; Rodriguez, D. C.; Rubtsov, G.; Ryu, D.; Sagawa, H.; Sahara, R.; Saito, K.; Saito, Y.; Sakaki, N.; Sakurai, N.; Scott, L. M.; Seki, T.; Sekino, K.; Shah, P. D.; Shibata, F.; Shibata, T.; Shimodaira, H.; Shin, B. K.; Shin, H. S.; Smith, J. D.; Sokolsky, P.; Stokes, B. T.; Stratton, S. R.; Stroman, T. A.; Suzawa, T.; Takagi, Y.; Takahashi, Y.; Takamura, M.; Takeda, M.; Takeishi, R.; Taketa, A.; Takita, M.; Tameda, Y.; Tanaka, H.; Tanaka, K.; Tanaka, M.; Thomas, S. B.; Thomson, G. B.; Tinyakov, P.; Tkachev, I.; Tokuno, H.; Tomida, T.; Troitsky, S.; Tsunesada, Y.; Tsutsumi, K.; Uchihori, Y.; Udo, S.; Urban, F.; Wong, T.; Yamamoto, M.; Yamane, R.; Yamaoka, H.; Yamazaki, K.; Yang, J.; Yashiro, K.; Yoneda, Y.; Yoshida, S.; Yoshii, H.; Zhezher, Y.; Zundel, Z.; Telescope Array Collaboration

2018-05-01

The Telescope Array (TA) observatory utilizes fluorescence detectors and surface detectors (SDs) to observe air showers produced by ultra high energy cosmic rays in Earth’s atmosphere. Cosmic-ray events observed in this way are termed hybrid data. The depth of air shower maximum is related to the mass of the primary particle that generates the shower. This paper reports on shower maxima data collected over 8.5 yr using the Black Rock Mesa and Long Ridge fluorescence detectors in conjunction with the array of SDs. We compare the means and standard deviations of the observed {X}\\max distributions with Monte Carlo {X}\\max distributions of unmixed protons, helium, nitrogen, and iron, all generated using the QGSJet II-04 hadronic model. We also perform an unbinned maximum likelihood test of the observed data, which is subjected to variable systematic shifting of the data {X}\\max distributions to allow us to test the full distributions, and compare them to the Monte Carlo to see which elements are not compatible with the observed data. For all energy bins, QGSJet II-04 protons are found to be compatible with TA hybrid data at the 95% confidence level after some systematic {X}\\max shifting of the data. Three other QGSJet II-04 elements are found to be compatible using the same test procedure in an energy range limited to the highest energies where data statistics are sparse.

Influence of surface morphology on adsorption of potassium stearate molecules on diamond-like carbon substrate: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Guo, Shusen; Cao, Yongzhi; Sun, Tao; Zhang, Junjie; Gu, Le; Zhang, Chuanwei; Xu, Zhiqiang

2018-05-01

Molecular dynamics (MD) simulations were used to provide insights into the influence of nano-scale surface morphology on adsorptive behavior of Potassium stearate molecules on diamond-like carbon (DLC) substrates. Particular focus was given to explain that how the distinctive geometric properties of different surface morphologies affect the equilibrium structures and substrate-molecules interactions of monolayers, which was achieved through adsorptive analysis methods including adsorptive process, density profile, density distribution and surface potential energy. Analysis on surface potential energy demonstrated that the adsorptivity of amorphous smooth substrate is uniformly distributed over the surface, while DLC substrates with different surface morphologies appear to be more potentially corrugated, which improves the adsorptivity significantly. Because of the large distance of molecules from carbon atoms located at the square groove bottom, substrate-molecules interactions vanish significantly, and thus potassium stearate molecules cannot penetrate completely into the square groove. It can be observed that the equilibrium substrate-molecules interactions of triangle groove and semi-circle groove are much more powerful than that of square groove due to geometrically advantageous properties. These findings provided key information of optimally design of solid substrates with controllable adsorptivity.

A comparison of partially specular radiosity and ray tracing for room acoustics modeling

NASA Astrophysics Data System (ADS)

Beamer, C. Walter; Muehleisen, Ralph T.

2005-04-01

Partially specular (PS) radiosity is an extended form of the general radiosity method. Acoustic radiosity is a form of bulk transfer of radiant acoustic energy. This bulk transfer is accomplished through a system of energy balance equations that relate the bulk energy transfer of each surface in the system to all other surfaces in the system. Until now acoustic radiosity has been limited to modeling only diffuse surface reflection. The new PS acoustic radiosity method can model all real surface types, diffuse, specular and everything in between. PS acoustic radiosity also models all real source types and distributions, not just point sources. The results of the PS acoustic radiosity method are compared to those of well known ray tracing programs. [Work supported by NSF.

Quantifying the interplay between gravity and magnetic field in molecular clouds - a possible multiscale energy equipartition in NGC 6334

NASA Astrophysics Data System (ADS)

Li, Guang-Xing; Burkert, Andreas

2018-02-01

The interplay between gravity, turbulence and the magnetic field determines the evolution of the molecular interstellar medium (ISM) and the formation of the stars. In spite of growing interests, there remains a lack of understanding of the importance of magnetic field over multiple scales. We derive the magnetic energy spectrum - a measure that constraints the multiscale distribution of the magnetic energy, and compare it with the gravitational energy spectrum derived in Li & Burkert. In our formalism, the gravitational energy spectrum is purely determined by the surface density probability density distribution (PDF), and the magnetic energy spectrum is determined by both the surface density PDF and the magnetic field-density relation. If regions have density PDFs close to P(Σ) ˜ Σ-2 and a universal magnetic field-density relation B ˜ ρ1/2, we expect a multiscale near equipartition between gravity and the magnetic fields. This equipartition is found to be true in NGC 6334, where estimates of magnetic fields over multiple scales (from 0.1 pc to a few parsec) are available. However, the current observations are still limited in sample size. In the future, it is necessary to obtain multiscale measurements of magnetic fields from different clouds with different surface density PDFs and apply our formalism to further study the gravity-magnetic field interplay.

Quantitative photography of intermittency in surface wave turbulence

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

Wright, W.; Budakian, R.; Putterman, S.J.

1997-12-31

At high amplitudes of excitation surface waves on water distribute their energy according to a Kolmogorov type of turbulent power spectrum. We have used diffusing light photography to measure the power spectrum and to quantify the presence of large structures in the turbulent state.

A new family of distribution functions for spherical galaxies

NASA Astrophysics Data System (ADS)

Gerhard, Ortwin E.

1991-06-01

The present study describes a new family of anisotropic distribution functions for stellar systems designed to keep control of the orbit distribution at fixed energy. These are quasi-separable functions of energy and angular momentum, and they are specified in terms of a circularity function h(x) which fixes the distribution of orbits on the potential's energy surfaces outside some anisotropy radius. Detailed results are presented for a particular set of radially anisotropic circularity functions h-alpha(x). In the scale-free logarithmic potential, exact analytic solutions are shown to exist for all scale-free circularity functions. Intrinsic and projected velocity dispersions are calculated and the expected properties are presented in extensive tables and graphs. Several applications of the quasi-separable distribution functions are discussed. They include the effects of anisotropy or a dark halo on line-broadening functions, the radial orbit instability in anisotropic spherical systems, and violent relaxation in spherical collapse.

Bidirectional reflectance distribution function based surface modeling of non-Lambertian using intensity data of light detection and ranging.

PubMed

Li, Xiaolu; Liang, Yu; Xu, Lijun

2014-09-01

To provide a credible model for light detection and ranging (LiDAR) target classification, the focus of this study is on the relationship between intensity data of LiDAR and the bidirectional reflectance distribution function (BRDF). An integration method based on the built-in-lab coaxial laser detection system was advanced. A kind of intermediary BRDF model advanced by Schlick was introduced into the integration method, considering diffuse and specular backscattering characteristics of the surface. A group of measurement campaigns were carried out to investigate the influence of the incident angle and detection range on the measured intensity data. Two extracted parameters r and S(λ) are influenced by different surface features, which illustrate the surface features of the distribution and magnitude of reflected energy, respectively. The combination of two parameters can be used to describe the surface characteristics for target classification in a more plausible way.

Refractive Index and Scattering Effects on Radiative Behavior of a Semitransparent Layer

NASA Technical Reports Server (NTRS)

Spuckler, C. M.; Siegel, R.

1993-01-01

Heat transfer characteristics are analyzed for a plane layer of semitransparent material with refractive index not less than 1. Energy transfer in the material is by conduction, emission, absorption, and isotropic scattering. Each side of the layer is heated by radiation and convection. For a refractive index larger than unity, there is internal reflection of some of the energy within the layer. This, coupled with scattering, has a substantial effect on distributing energy across the layer and altering the temperature distribution from when the refractive index is unity. The effect of scattering is examined by comparisons with results from an earlier paper for an absorbing layer. Results are given for a gray medium with a scattering albedo up to 0.999, and for a two-band spectral variation of the albedo with one band having low absorption. Radiant energy leaving the surface as a result of emission and scattering was examined to determine if it could be used to accurately indicate the surface temperature.

The hydrogen abstraction reaction O({sup 3}P) + CH{sub 4}: A new analytical potential energy surface based on fit to ab initio calculations

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

González-Lavado, Eloisa; Corchado, Jose C.; Espinosa-Garcia, Joaquin, E-mail: joaquin@unex.es

2014-02-14

Based exclusively on high-level ab initio calculations, a new full-dimensional analytical potential energy surface (PES-2014) for the gas-phase reaction of hydrogen abstraction from methane by an oxygen atom is developed. The ab initio information employed in the fit includes properties (equilibrium geometries, relative energies, and vibrational frequencies) of the reactants, products, saddle point, points on the reaction path, and points on the reaction swath, taking especial caution respecting the location and characterization of the intermediate complexes in the entrance and exit channels. By comparing with the reference results we show that the resulting PES-2014 reproduces reasonably well the whole setmore » of ab initio data used in the fitting, obtained at the CCSD(T) = FULL/aug-cc-pVQZ//CCSD(T) = FC/cc-pVTZ single point level, which represents a severe test of the new surface. As a first application, on this analytical surface we perform an extensive dynamics study using quasi-classical trajectory calculations, comparing the results with recent experimental and theoretical data. The excitation function increases with energy (concave-up) reproducing experimental and theoretical information, although our values are somewhat larger. The OH rotovibrational distribution is cold in agreement with experiment. Finally, our results reproduce experimental backward scattering distribution, associated to a rebound mechanism. These results lend confidence to the accuracy of the new surface, which substantially improves the results obtained with our previous surface (PES-2000) for the same system.« less

[Energy accumulation and allocation of main plant populations in Aneurolepidium chinense grassland in Songnen Plain].

PubMed

Qu, Guohui; Wen, Mingzhang; Guo, Jixun

2003-05-01

The calorific value of plants is dependent on their biological characteristics and energy-containing materials. The allocation of calorific value in different organs of Aneurolepidium chinese, Calamagrostic epigejos, Puccinellia tenuiflora and Chloris virgata was inflorescence > leaf > stem > dead standing. The seasonal dynamics of standing crop energy of aboveground part of four plant populations showed single-peak curve, and the energy production was Aneurolepidium chinense > Calamagrostic epigejos > Chloris virgata > Puccinellia tenuiflora. Energy increasing rate showed double-peak curve, with the first peak at heading stage and the second peak at maturing stage of seeds. Energy increasing rate was negative at the final stage of growth. The horizontal distribution of energy of aboveground part was that the allocation ratio of different organs at different growth stages was different. There existed a similar trend for vertical distribution of energy among four plant populations, i.e., was the vertical distribution of energy of aboveground part showed a tower shape, with the maximum value in 10-30 cm height. The vertical distribution of energy of underground part showed an inverted tower shape from soil surface to deeper layer, with the maximum value in 0-10 cm depth. The standing crop energy of underground part was about 3-4 times than that of aboveground part.

The impact of sea surface currents in wave power potential modeling

NASA Astrophysics Data System (ADS)

Zodiatis, George; Galanis, George; Kallos, George; Nikolaidis, Andreas; Kalogeri, Christina; Liakatas, Aristotelis; Stylianou, Stavros

2015-11-01

The impact of sea surface currents to the estimation and modeling of wave energy potential over an area of increased economic interest, the Eastern Mediterranean Sea, is investigated in this work. High-resolution atmospheric, wave, and circulation models, the latter downscaled from the regional Mediterranean Forecasting System (MFS) of the Copernicus marine service (former MyOcean regional MFS system), are utilized towards this goal. The modeled data are analyzed by means of a variety of statistical tools measuring the potential changes not only in the main wave characteristics, but also in the general distribution of the wave energy and the wave parameters that mainly affect it, when using sea surface currents as a forcing to the wave models. The obtained results prove that the impact of the sea surface currents is quite significant in wave energy-related modeling, as well as temporally and spatially dependent. These facts are revealing the necessity of the utilization of the sea surface currents characteristics in renewable energy studies in conjunction with their meteo-ocean forecasting counterparts.

Collisions of excited Na atoms with H/sub 2/ molecules. I. Ab initio potential energy surfaces and qualitative discussion of the quenching process

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

Botschwina, P.; Meyer, W.; Hertel, I.V.

Potential energy surfaces have been calculated for the four lowest electronic states of Na (3 /sup 2/S, 3 /sup 2/P)+H/sub 2/(/sup 1/..sigma../sup +//sub g/) by means of the RHF--SCF and PNO--CEPA methods. For the so-called quenching process of Na (3 /sup 2/P) by H/sub 2/ at low initial translational energies (E--VRT energy transfer) the energetically most favorable path occurs in C/sub 2v/ symmetry, since: at intermediate Na--H/sub 2/ separation: the A /sup 2/B/sub 2/ potential energy surface is attractive. From the CEPA calculations, the crossing point of minimal energy between the X /sup 2/A/sub 1/ and A /sup 2/B/sub 2/more » surfaces is obtained at R/sub c/ = 3.57 a.u. and r/sub c/ = 2.17 a.u. with an energy difference to the asymptotic limit (R = infinity, r = r/sub e/) of -0.06 eV. It is thus classically accessible without any initial translational energy, but at low initial translational energies (approx.0.1 eV) quenching will be efficient only for arrangements of collision partners close to C/sub 2v/ symmetry. There is little indication of an avoiding crossing with an ionic intermediate correlating asymptotically with Na/sup +/ and H/sub 2//sup -/ as was assumed in previous discussions of the quenching process. The dependence of the total quenching cross sections on the initial translational energy is discussed by means of the ''absorbing sphere'' model, taking the initial zero-point vibrational energy of the hydrogen molecule into account. New experimental data of the product channel distribution in H/sub 2/ for center-of-mass forward scattering are presented. The final vibrational states v' = 3, 2, 1, and 0 of H/sub 2/ are populated to about 26%, 61%, 13%, and 0%, respectively. The observed distributions in H/sub 2/ (and D/sub 2/) may be rationalized by simple dynamic considerations on the basis of the calculated surfaces.« less

Image method for induced surface charge from many-body system of dielectric spheres

NASA Astrophysics Data System (ADS)

Qin, Jian; de Pablo, Juan J.; Freed, Karl F.

2016-09-01

Charged dielectric spheres embedded in a dielectric medium provide the simplest model for many-body systems of polarizable ions and charged colloidal particles. We provide a multiple scattering formulation for the total electrostatic energy for such systems and demonstrate that the polarization energy can be rapidly evaluated by an image method that generalizes the image methods for conducting spheres. Individual contributions to the total electrostatic energy are ordered according to the number of polarized surfaces involved, and each additional surface polarization reduces the energy by a factor of (a/R)3ɛ, where a is the sphere radius, R the average inter-sphere separation, and ɛ the relevant dielectric mismatch at the interface. Explicit expressions are provided for both the energy and the forces acting on individual spheres, which can be readily implemented in Monte Carlo and molecular dynamics simulations of polarizable charged spheres, thereby avoiding costly computational techniques that introduce a surface charge distribution that requires numerical solution.

Correlating ion energies and CF{sub 2} surface production during fluorocarbon plasma processing of silicon

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

Martin, Ina T.; Zhou Jie; Fisher, Ellen R.

2006-07-01

Ion energy distribution (IED) measurements are reported for ions in the plasma molecular beam source of the imaging of radicals interacting with surfaces (IRIS) apparatus. The IEDs and relative intensities of nascent ions in C{sub 3}F{sub 8} and C{sub 4}F{sub 8} plasma molecular beams were measured using a Hiden PSM003 mass spectrometer mounted on the IRIS main chamber. The IEDs are complex and multimodal, with mean ion energies ranging from 29 to 92 eV. Integrated IEDs provided relative ion intensities as a function of applied rf power and source pressure. Generally, higher applied rf powers and lower source pressures resultedmore » in increased ion intensities and mean ion energies. Most significantly, a comparison to CF{sub 2} surface interaction measurements previously made in our laboratories reveals that mean ion energies are directly and linearly correlated to CF{sub 2} surface production in these systems.« less

IImage method for induced surface charge from many-body system of dielectric spheres

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

Qin, Jian; de Pablo, Juan J.; Freed, Karl F.

2016-09-28

Charged dielectric spheres embedded in a dielectric medium provide the simplest model for many-body systems of polarizable ions and charged colloidal particles. We provide a multiple scattering formulation for the total electrostatic energy for such systems and demonstrate that the polarization energy can be rapidly evaluated by an image method that generalizes the image methods for conducting spheres. Individual contributions to the total electrostatic energy are ordered according to the number of polarized surfaces involved, and each additional surface polarization reduces the energy by a factor of (a/R)(3) epsilon, where a is the sphere radius, R the average inter-sphere separation,more » and. the relevant dielectric mismatch at the interface. Explicit expressions are provided for both the energy and the forces acting on individual spheres, which can be readily implemented in Monte Carlo and molecular dynamics simulations of polarizable charged spheres, thereby avoiding costly computational techniques that introduce a surface charge distribution that requires numerical solution.« less

Quasiclassical trajectory study of the Cl+CH4 reaction dynamics on a quadratic configuration interaction with single and double excitation interpolated potential energy surface.

PubMed

Castillo, J F; Aoiz, F J; Bañares, L

2006-09-28

An ab initio interpolated potential energy surface (PES) for the Cl+CH(4) reactive system has been constructed using the interpolation method of Collins and co-workers [J. Chem. Phys. 102, 5647 (1995); 108, 8302 (1998); 111, 816 (1999); Theor. Chem. Acc. 108, 313 (2002)]. The ab initio calculations have been performed using quadratic configuration interaction with single and double excitation theory to build the PES. A simple scaling all correlation technique has been used to obtain a PES which yields a barrier height and reaction energy in good agreement with high level ab initio calculations and experimental measurements. Using these interpolated PESs, a detailed quasiclassical trajectory study of integral and differential cross sections, product rovibrational populations, and internal energy distributions has been carried out for the Cl+CH(4) and Cl+CD(4) reactions, and the theoretical results have been compared with the available experimental data. It has been shown that the calculated total reaction cross sections versus collision energy for the Cl+CH(4) and Cl+CD(4) reactions is very sensitive to the barrier height. Besides, due to the zero-point energy (ZPE) leakage of the CH(4) molecule to the reaction coordinate in the quasiclassical trajectory (QCT) calculations, the reaction threshold falls below the barrier height of the PES. The ZPE leakage leads to CH(3) and HCl coproducts with internal energy below its corresponding ZPEs. We have shown that a Gaussian binning (GB) analysis of the trajectories yields excitation functions in somehow better agreement with the experimental determinations. The HCl(v'=0) and DCl(v'=0) rotational distributions are as well very sensitive to the ZPE problem. The GB correction narrows and shifts the rotational distributions to lower values of the rotational quantum numbers. However, the present QCT rotational distributions are still hotter than the experimental distributions. In both reactions the angular distributions shift from backward peaked to sideways peaked as collision energy increases, as seen in the experiments and other theoretical calculations.

Quasiclassical trajectory study of the Cl +CH4 reaction dynamics on a quadratic configuration interaction with single and double excitation interpolated potential energy surface

NASA Astrophysics Data System (ADS)

Castillo, J. F.; Aoiz, F. J.; Bañares, L.

2006-09-01

An ab initio interpolated potential energy surface (PES) for the Cl +CH4 reactive system has been constructed using the interpolation method of Collins and co-workers [J. Chem. Phys. 102, 5647 (1995); 108, 8302 (1998); 111, 816 (1999); Theor. Chem. Acc. 108, 313 (2002)]. The ab initio calculations have been performed using quadratic configuration interaction with single and double excitation theory to build the PES. A simple scaling all correlation technique has been used to obtain a PES which yields a barrier height and reaction energy in good agreement with high level ab initio calculations and experimental measurements. Using these interpolated PESs, a detailed quasiclassical trajectory study of integral and differential cross sections, product rovibrational populations, and internal energy distributions has been carried out for the Cl +CH4 and Cl +CD4 reactions, and the theoretical results have been compared with the available experimental data. It has been shown that the calculated total reaction cross sections versus collision energy for the Cl +CH4 and Cl +CD4 reactions is very sensitive to the barrier height. Besides, due to the zero-point energy (ZPE) leakage of the CH4 molecule to the reaction coordinate in the quasiclassical trajectory (QCT) calculations, the reaction threshold falls below the barrier height of the PES. The ZPE leakage leads to CH3 and HCl coproducts with internal energy below its corresponding ZPEs. We have shown that a Gaussian binning (GB) analysis of the trajectories yields excitation functions in somehow better agreement with the experimental determinations. The HCl(v'=0) and DCl(v'=0) rotational distributions are as well very sensitive to the ZPE problem. The GB correction narrows and shifts the rotational distributions to lower values of the rotational quantum numbers. However, the present QCT rotational distributions are still hotter than the experimental distributions. In both reactions the angular distributions shift from backward peaked to sideways peaked as collision energy increases, as seen in the experiments and other theoretical calculations.

Part I. Development of a concept inventory addressing students' beliefs and reasoning difficulties regarding the greenhouse effect, Part II. Distribution of chlorine measured by the Mars Odyssey Gamma Ray Spectrometer

NASA Astrophysics Data System (ADS)

Keller, John Michael

This work presents two research efforts, one involving planetary science education research and a second involving the surface composition of Mars. In the former, student beliefs and reasoning difficulties associated with the greenhouse effect were elicited through student interviews and written survey responses from >900 US undergraduate non-science majors. This guided the development of the Greenhouse Effect Concept Inventory (GECI), an educational research tool designed to assess pre- and post-instruction conceptual understanding of the greenhouse effect. Three versions of this multiple-choice instrument were administered to >2,500 undergraduates as part of the development and validation process. In contrast to previous research efforts regarding causes, consequences, and solutions to the enhanced greenhouse effect, the GECI focuses primarily on the physics of energy flow through Earth's atmosphere. The GECI is offered to the science education community as a research tool for assessing instructional strategies on this topic. It was confirmed that the study population subscribes to several previously identified beliefs. These include correct understandings that carbon dioxide is an important greenhouse gas and the greenhouse effect increases planetary surface temperatures. Students also commonly associate the greenhouse effect with increased penetration of sunlight into and trapping of solar energy in the atmosphere. Students intermix concepts associated with the greenhouse effect, global warming, and ozone depletion. Reinforcing the latter concept, a majority believe that the Sun radiates most of its energy as ultraviolet light. Students also describe inaccurate and incomplete trapping models, which include permanent trapping, trapping through reflection, and trapping of gases and pollution. Another reasoning difficulty involves the idea that Earth's surface radiates energy primarily during the nighttime. The second research effort describes the distribution of chlorine on Mars measured by the Mars Odyssey Gamma Ray Spectrometer (GRS). The distribution of chlorine is heterogeneous across the surface, with a concentration of high chlorine centered over the Medusa Fossae Formation. The distribution of chlorine correlates positively with hydrogen and negatively with silicon and thermal inertia. Four mechanisms (aeolian, volcanic, aqueous, and hydrothermal) are discussed as possible factors influencing the distribution of chlorine measured within the upper few tens of centimeters of the surface.

Antarctic surface temperature and sea ice biases in coupled climate models linked with cloud and land surface properties

NASA Astrophysics Data System (ADS)

Skiles, M.; Painter, T. H.; Marks, D. G.; Hedrick, A. R.

2014-12-01

Since 2013 the Airborne Snow Observatory (ASO) has been measuring spatial and temporal distribution of both snow water equivalent and snow albedo, the two most critical properties for understanding snowmelt runoff and timing, across key basins in the Western US. It is generally understood that net solar radiation (as controlled by variations in snow albedo and irradiance) provides the energy available for melt in almost all snow-covered environments. Until now, sparse measurements have restricted the ability to utilize measured net solar radiation in energy balance models, and current process simulations and model prediction of albedo evolution rely on oversimplifications of the processes. Data from ASO offers the unprecedented opportunity to utilize weekly measurements of spatially extensive spectral snow albedo to constrain and update snow albedo in a distributed snowmelt model for the first time. Here, we first investigate the sensitivity of the snow energy balance model SNOBAL to prescribed changes in snow albedo at two instrumented alpine catchments: at the point scale across 10 years at Senator Beck Basin Study Area in the San Juan Mountains, southwestern Colorado, and at the distributed scale across 25 years at Reynolds Creek Experimental Watershed, Idaho. We then compare distributed energy balance and snowmelt results across the ASO measurement record in the Tuolumne Basin in the Sierra Nevada Mountains, California, for model runs with and without integrated snow albedo from ASO.

Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten

DOE PAGES

Hammond, Karl D.; Wirth, Brian D.

2014-10-09

Here, we present atomistic simulations that show the effect of surface orientation on helium depth distributions and surface feature formation as a result of low-energy helium plasma exposure. We find a pronounced effect of surface orientation on the initial depth of implanted helium ions, as well as a difference in reflection and helium retention across different surface orientations. Our results indicate that single helium interstitials are sufficient to induce the formation of adatom/substitutional helium pairs under certain highly corrugated tungsten surfaces, such as {1 1 1}-orientations, leading to the formation of a relatively concentrated layer of immobile helium immediately belowmore » the surface. The energies involved for helium-induced adatom formation on {1 1 1} and {2 1 1} surfaces are exoergic for even a single adatom very close to the surface, while {0 0 1} and {0 1 1} surfaces require two or even three helium atoms in a cluster before a substitutional helium cluster and adatom will form with reasonable probability. This phenomenon results in much higher initial helium retention during helium plasma exposure to {1 1 1} and {2 1 1} tungsten surfaces than is observed for {0 0 1} or {0 1 1} surfaces and is much higher than can be attributed to differences in the initial depth distributions alone. Lastly, the layer thus formed may serve as nucleation sites for further bubble formation and growth or as a source of material embrittlement or fatigue, which may have implications for the formation of tungsten “fuzz” in plasma-facing divertors for magnetic-confinement nuclear fusion reactors and/or the lifetime of such divertors.« less

Localization of cesium on montmorillonite surface investigated by frequency modulation atomic force microscopy

NASA Astrophysics Data System (ADS)

Araki, Yuki; Satoh, Hisao; Okumura, Masahiko; Onishi, Hiroshi

2017-11-01

Cation exchange of clay mineral is typically analyzed without microscopic study of the clay surfaces. In order to reveal the distribution of exchangeable cations at the clay surface, we performed in situ atomic-scale observations of the surface changes in Na-rich montmorillonite due to exchange with Cs cations using frequency modulation atomic force microscopy (FM-AFM). Lines of protrusion were observed on the surface in aqueous CsCl solution. The amount of Cs of the montmorillonite particles analyzed by energy dispersive X-ray spectrometry was consistent with the ratio of the number of linear protrusions to all protrusions in the FM-AFM images. The results showed that the protrusions represent adsorbed Cs cations. The images indicated that Cs cations at the surface were immobile, and their occupancy remained constant at 10% of the cation sites at the surface with different immersion times in the CsCl solution. This suggests that the mobility and the number of Cs cations at the surface are controlled by the permanent charge of montmorillonite; however, the Cs distribution at the surface is independent of the charge distribution of the inner silicate layer. Our atomic-scale observations demonstrate that surface cations are distributed in different ways in montmorillonite and mica.

Energy distribution from vertical impact of a three-dimensional solid body onto the flat free surface of an ideal fluid

NASA Astrophysics Data System (ADS)

Scolan, Y.-M.; Korobkin, A. A.

2003-02-01

Hydrodynamic impact phenomena are three dimensional in nature and naval architects need more advanced tools than a simple strip theory to calculate impact loads at the preliminary design stage. Three-dimensional analytical solutions have been obtained with the help of the so-called inverse Wagner problem as discussed by Scolan and Korobkin in 2001. The approach by Wagner provides a consistent way to evaluate the flow caused by a blunt body entering liquid through its free surface. However, this approach does not account for the spray jets and gives no idea regarding the energy evacuated from the main flow by the jets. Clear insight into the jet formation is required. Wagner provided certain elements of the answer for two-dimensional configurations. On the basis of those results, the energy distribution pattern is analysed for three-dimensional configurations in the present paper.

Validity of Binary Collision Theory in Ion-Surface Interactions at 50-500 eV

NASA Astrophysics Data System (ADS)

Gordon, Michael; Giapis, Kostas

2003-10-01

Ion-surface interactions in the 50-500 eV regime have become increasingly important in plasma processing. Concerns exist in literature about the validity of the binary collision approximation (BCA) at low impact energies because peculiarities are frequently seen in the scattered ion energy distribution. Sub-surface processes, multiple bouncing, and super-elastic phenomena have all been hypothesized. This talk will explore the usefulness of BCA theory in predicting energy transfer during ion-surface collisions in the 50-500 eV energy range. Well-defined beams of rare gas ions (Ne, Ar, Kr) were scattered off semiconductor (Si, Ge) and metal surfaces (Ag, Au, Ni, Nb) to measure energy loss upon impact. The ion beams were produced from a floating ICP reactor coupled to a small accelerator beamline for transport and mass filtering. Exit channel energies were measured using a 90 gegree electrostatic sector coupled to a quadrupole mass filter with single ion detection capability. Although the BCA presents an over-simplified picture of the collision process, our results demonstrate that it is remarkably accurate in the low energy range for a variety of projectile-target combinations. In addition, reactive ion scattering of O2+ and O+ on inert and reactive surfaces (Au vs. Ag, Pt) suggests there may be rather high energy threshold processes which determine exit channel selectivity.

Classical theory of atom-surface scattering: The rainbow effect

NASA Astrophysics Data System (ADS)

Miret-Artés, Salvador; Pollak, Eli

2012-07-01

The scattering of heavy atoms and molecules from surfaces is oftentimes dominated by classical mechanics. A large body of experiments have gathered data on the angular distributions of the scattered species, their energy loss distribution, sticking probability, dependence on surface temperature and more. For many years these phenomena have been considered theoretically in the framework of the “washboard model” in which the interaction of the incident particle with the surface is described in terms of hard wall potentials. Although this class of models has helped in elucidating some of the features it left open many questions such as: true potentials are clearly not hard wall potentials, it does not provide a realistic framework for phonon scattering, and it cannot explain the incident angle and incident energy dependence of rainbow scattering, nor can it provide a consistent theory for sticking. In recent years we have been developing a classical perturbation theory approach which has provided new insight into the dynamics of atom-surface scattering. The theory includes both surface corrugation as well as interaction with surface phonons in terms of harmonic baths which are linearly coupled to the system coordinates. This model has been successful in elucidating many new features of rainbow scattering in terms of frictions and bath fluctuations or noise. It has also given new insight into the origins of asymmetry in atomic scattering from surfaces. New phenomena deduced from the theory include friction induced rainbows, energy loss rainbows, a theory of super-rainbows, and more. In this review we present the classical theory of atom-surface scattering as well as extensions and implications for semiclassical scattering and the further development of a quantum theory of surface scattering. Special emphasis is given to the inversion of scattering data into information on the particle-surface interactions.

Classical theory of atom-surface scattering: The rainbow effect

NASA Astrophysics Data System (ADS)

Miret-Artés, Salvador; Pollak, Eli

The scattering of heavy atoms and molecules from surfaces is oftentimes dominated by classical mechanics. A large body of experiments have gathered data on the angular distributions of the scattered species, their energy loss distribution, sticking probability, dependence on surface temperature and more. For many years these phenomena have been considered theoretically in the framework of the "washboard model" in which the interaction of the incident particle with the surface is described in terms of hard wall potentials. Although this class of models has helped in elucidating some of the features it left open many questions such as: true potentials are clearly not hard wall potentials, it does not provide a realistic framework for phonon scattering, and it cannot explain the incident angle and incident energy dependence of rainbow scattering, nor can it provide a consistent theory for sticking. In recent years we have been developing a classical perturbation theory approach which has provided new insight into the dynamics of atom-surface scattering. The theory includes both surface corrugation as well as interaction with surface phonons in terms of harmonic baths which are linearly coupled to the system coordinates. This model has been successful in elucidating many new features of rainbow scattering in terms of frictions and bath fluctuations or noise. It has also given new insight into the origins of asymmetry in atomic scattering from surfaces. New phenomena deduced from the theory include friction induced rainbows, energy loss rainbows, a theory of super-rainbows, and more. In this review we present the classical theory of atom-surface scattering as well as extensions and implications for semiclassical scattering and the further development of a quantum theory of surface scattering. Special emphasis is given to the inversion of scattering data into information on the particle-surface interactions.

Modeling of thin-film GaAs growth

NASA Technical Reports Server (NTRS)

Heinbockel, J. H.

1981-01-01

A solid Monte Carlo model is constructed for the simulation of crystal growth. The model assumes thermally accommodated adatoms impinge upon the surface during a delta time interval. The surface adatoms are assigned a random energy from a Boltzmann distribution, and this energy determines whether the adatoms evaporate, migrate, or remain stationary during the delta time interval. For each addition or migration of an adatom, potential wells are adjusted to reflect the absorption, migration, or desorption potential changes.

A sensitivity analysis of a surface energy balance model to LAI (Leaf Area Index)

NASA Astrophysics Data System (ADS)

Maltese, A.; Cannarozzo, M.; Capodici, F.; La Loggia, G.; Santangelo, T.

2008-10-01

The LAI is a key parameter in hydrological processes, especially in the physically based distribution models. It is a critical ecosystem attribute since physiological processes such as photosynthesis, transpiration and evaporation depend on it. The diffusion of water vapor, momentum, heat and light through the canopy is regulated by the distribution and density of the leaves, branches, twigs and stems. The LAI influences the sensible heat flux H in the surface energy balance single source models through the calculation of the roughness length and of the displacement height. The aerodynamic resistance between the soil and within-canopy source height is a function of the LAI through the roughness length. This research carried out a sensitivity analysis of some of the most important parameters of surface energy balance models to the LAI time variation, in order to take into account the effects of the LAI variation with the phenological period. Finally empirical retrieved relationships between field spectroradiometric data and the field LAI measured via a light-sensitive instrument are presented for a cereal field.

Computing conformational free energy differences in explicit solvent: An efficient thermodynamic cycle using an auxiliary potential and a free energy functional constructed from the end points.

PubMed

Harris, Robert C; Deng, Nanjie; Levy, Ronald M; Ishizuka, Ryosuke; Matubayasi, Nobuyuki

2017-06-05

Many biomolecules undergo conformational changes associated with allostery or ligand binding. Observing these changes in computer simulations is difficult if their timescales are long. These calculations can be accelerated by observing the transition on an auxiliary free energy surface with a simpler Hamiltonian and connecting this free energy surface to the target free energy surface with free energy calculations. Here, we show that the free energy legs of the cycle can be replaced with energy representation (ER) density functional approximations. We compute: (1) The conformational free energy changes for alanine dipeptide transitioning from the right-handed free energy basin to the left-handed basin and (2) the free energy difference between the open and closed conformations of β-cyclodextrin, a "host" molecule that serves as a model for molecular recognition in host-guest binding. β-cyclodextrin contains 147 atoms compared to 22 atoms for alanine dipeptide, making β-cyclodextrin a large molecule for which to compute solvation free energies by free energy perturbation or integration methods and the largest system for which the ER method has been compared to exact free energy methods. The ER method replaced the 28 simulations to compute each coupling free energy with two endpoint simulations, reducing the computational time for the alanine dipeptide calculation by about 70% and for the β-cyclodextrin by > 95%. The method works even when the distribution of conformations on the auxiliary free energy surface differs substantially from that on the target free energy surface, although some degree of overlap between the two surfaces is required. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Energy-selective SESD imaging utilizing a CMA. [Scanning Electron Stimulated Desorption with Cylindrical Mirror Analyzer

NASA Technical Reports Server (NTRS)

Larson, L. A.; Soria, F.; Poppa, H.

1980-01-01

A particularly simple conversion of a scanning Auger system for ESD ion energy distributions and scanning ESD has been developed. This approach combines the advantages of the small spot-size electron guns and mapping systems developed for SAM with the capability of ESD for the detection of hydrogen. Our intended use for the device is detection and mapping of surface concentrations of hydrogen on metals. The characteristics of SESD are illustrated with the preliminary results of an investigation into the ESD properties of hydrogenic adsorbates on Nb. It is shown that the ESDIED exhibit distinct differences indicative of the surface preparation, and that the ESD ion angular distributions have an effect on the observed contrast relationships in SESD.

VCSEL end-pumped passively Q-switched Nd:YAG laser with adjustable pulse energy.

PubMed

Goldberg, Lew; McIntosh, Chris; Cole, Brian

2011-02-28

A compact, passively Q-switched Nd:YAG laser utilizing a Cr4+:YAG saturable absorber, is end-pumped by the focused emission from an 804 nm vertical-cavity surface-emitting laser (VCSEL) array. By changing the VCSEL operating current, we demonstrated 2x adjustability in the laser output pulse energy, from 9 mJ to 18 mJ. This energy variation was attributed to changes in the angular distribution of VCSEL emission with drive current, resulting in a change in the pump intensity distribution generated by a pump-light-focusing lens.

Modeling runoff generation in a small snow-dominated mountainous catchment

USDA-ARS?s Scientific Manuscript database

Snowmelt in mountainous areas is an important contributor to river water flows in the western United States. We developed a distributed model that calculates solar radiation, canopy energy balance, surface energy balance, snow pack dynamics, soil water flow, snow–soil–bedrock heat exchange, soil wat...

Comparison of prognostic and diagnostic surface flux modeling approaches over the Nile River Basin

USDA-ARS?s Scientific Manuscript database

Regional evapotranspiration (ET) can be estimated using diagnostic remote sensing models, generally based on principles of energy balance, or with spatially distributed prognostic models that simultaneously balance both the energy and water budgets over landscapes using predictive equations for land...

Development of a Gamma-Ray Spectrometer for Korean Pathfinder Lunar Orbiter

NASA Astrophysics Data System (ADS)

Kim, Kyeong Ja; Park, Junghun; Choi, Yire; Lee, Sungsoon; Yeon, Youngkwang; Yi, Eung Seok; Jeong, Meeyoung; Sun, Changwan; van Gasselt, Stephan; Lee, K. B.; Kim, Yongkwon; Min, Kyungwook; Kang, Kyungin; Cho, Jinyeon; Park, Kookjin; Hasebe, Nobuyuki; Elphic, Richard; Englert, Peter; Gasnault, Olivier; Lim, Lucy; Shibamura, Eido; GRS Team

2016-10-01

Korea is preparing for a lunar orbiter mission (KPLO) to be developed in no later than 2018. Onboard the spacecraft is a gamma ray spectrometer (KLGRS) allowing to collect low energy gamma-ray signals in order to detect elements by either X-ray fluorescence or by natural radioactive decay in the low as well as higher energy regions of up to 10 MeV. Scientific objectives include lunar resources (water and volatile measurements, rare earth elements and precious metals, energy resources, major elemental distributions for prospective in-situ utilizations), investigation of the lunar geology and studies of the lunar environment (mapping of the global radiation environment from keV to 10 MeV, high energy cosmic ray flux using the plastic scintillator).The Gamma-Ray Spectrometer (GRS) system is a compact low-weight instrument for the chemical analysis of lunar surface materials within a gamma-ray energy range from 10s keV to 10 MeV. The main LaBr3 detector is surrounded by an anti-coincidence counting module of BGO/PS scintillators to reduce both low gamma-ray background from the spacecraft and housing materials and high energy gamma-ray background from cosmic rays. The GRS system will determine the elemental compositions of the near surface of the Moon.The GRS system is a recently developed gamma-ray scintillation based detector which can be used as a replacement for the HPGe GRS sensor with the advantage of being able to operate at a wide range of temperatures with remarkable energy resolution. LaBr3 also has a high photoelectron yield, fast scintillation response, good linearity and thermal stability. With these major advantages, the LaBr3 GRS system will allow us to investigate scientific objectives and assess important research questions on lunar geology and resource exploration.The GRS investigation will help to assess open questions related to the spatial distribution and origin of the elements on the lunar surface and will contribute to unravel geological surface evolution and elemental distributions of potential lunar resources.

Interaction energy for a fullerene encapsulated in a carbon nanotorus

NASA Astrophysics Data System (ADS)

Sarapat, Pakhapoom; Baowan, Duangkamon; Hill, James M.

2018-06-01

The interaction energy of a fullerene symmetrically situated inside a carbon nanotorus is studied. For these non-bonded molecules, the main interaction originates from the van der Waals energy which is modelled by the 6-12 Lennard-Jones potential. Upon utilising the continuum approximation which assumes that there are infinitely many atoms that are uniformly distributed over the surfaces of the molecules, the total interaction energy between the two structures is obtained as a surface integral over the spherical and the toroidal surfaces. This analytical energy is employed to determine the most stable configuration of the torus encapsulating the fullerene. The results show that a torus with major radius around 20-22 Å and minor radius greater than 6.31 Å gives rise to the most stable arrangement. This study will pave the way for future developments in biomolecules design and drug delivery system.

Global potential energy surface of ground state singlet spin O4

NASA Astrophysics Data System (ADS)

Mankodi, Tapan K.; Bhandarkar, Upendra V.; Puranik, Bhalchandra P.

2018-02-01

A new global potential energy for the singlet spin state O4 system is reported using CASPT2/aug-cc-pVTZ ab initio calculations. The geometries for the six-dimensional surface are constructed using a novel point generation scheme that employs randomly generated configurations based on the beta distribution. The advantage of this scheme is apparent in the reduction of the number of required geometries for a reasonably accurate potential energy surface (PES) and the consequent decrease in the overall computational effort. The reported surface matches well with the recently published singlet surface by Paukku et al. [J. Chem. Phys. 147, 034301 (2017)]. In addition to the O4 PES, the ground state N4 PES is also constructed using the point generation scheme and compared with the existing PES [Y. Paukku et al., J. Chem. Phys. 139, 044309 (2013)]. The singlet surface is constructed with the aim of studying high energy O2-O2 collisions and predicting collision induced dissociation cross section to be used in simulating non-equilibrium aerothermodynamic flows.

Verification of land-atmosphere coupling in forecast models, reanalyses and land surface models using flux site observations.

PubMed

Dirmeyer, Paul A; Chen, Liang; Wu, Jiexia; Shin, Chul-Su; Huang, Bohua; Cash, Benjamin A; Bosilovich, Michael G; Mahanama, Sarith; Koster, Randal D; Santanello, Joseph A; Ek, Michael B; Balsamo, Gianpaolo; Dutra, Emanuel; Lawrence, D M

2018-02-01

We confront four model systems in three configurations (LSM, LSM+GCM, and reanalysis) with global flux tower observations to validate states, surface fluxes, and coupling indices between land and atmosphere. Models clearly under-represent the feedback of surface fluxes on boundary layer properties (the atmospheric leg of land-atmosphere coupling), and may over-represent the connection between soil moisture and surface fluxes (the terrestrial leg). Models generally under-represent spatial and temporal variability relative to observations, which is at least partially an artifact of the differences in spatial scale between model grid boxes and flux tower footprints. All models bias high in near-surface humidity and downward shortwave radiation, struggle to represent precipitation accurately, and show serious problems in reproducing surface albedos. These errors create challenges for models to partition surface energy properly and errors are traceable through the surface energy and water cycles. The spatial distribution of the amplitude and phase of annual cycles (first harmonic) are generally well reproduced, but the biases in means tend to reflect in these amplitudes. Interannual variability is also a challenge for models to reproduce. Our analysis illuminates targets for coupled land-atmosphere model development, as well as the value of long-term globally-distributed observational monitoring.

Growth energetics of germanium quantum dots by atomistic simulation

NASA Astrophysics Data System (ADS)

Wagner, Richard Joseph

Strained epitaxial growth of Ge on Si(001) produces self-assembled, nanometer scale islands, or quantum dots. We study this growth by atomistic simulation, computing the energy of island structures to determine when and how islanding occurs. We also describe experimental methods of island growth and characterization in order to understand the relevant physical processes and to interpret experimental observations for comparison with simulation. We show that pyramidal Ge islands with rebonded step {105} facets are energetically favorable compared to growth of planar Ge (2 x 8) on Si(001). We determine how the chemical potential of these islands varies with size, lateral spacing, and wetting layer thickness. We also illustrate the atomic-level structure of these islands with favorable formation energy. Intermixing can occur between the growing Ge film and the Si substrate. We show that although Ge prefers to wet the surface, entropy drives some fraction into the underlying layers. We present a simple model of intermixing by equilibration of the top crystal layers. The equilibration is performed with a flexible lattice Monte Carlo simulation. Ultimately, intermixing produces a temperature-dependent graded Ge concentration. The resulting chemical potential leads to the onset of islanding after 3-4 monolayers of deposition, consistent with experimental observations. The distribution of island sizes on a surface is determined by the relation of island energy to size. We find that there exists a minimum-energy island size due to the interaction of surface energy and bulk relaxation. Applying the calculated chemical potential to the Boltzmann-Gibbs distribution, we predict size distributions as functions of coverage and temperature. The distributions, with peak populations around 86 000 atoms, compare favorably with experiment. This work explores the driving force in growth of Ge on Si(001). The knowledge derived here explains why islanding occurs and provides guidance for the control of island self-assembly to construct useful microelectronic devices from quantum dots.

Plasma and Electro-energetic Physics

DTIC Science & Technology

2012-03-07

Dynamical Equations (with complex surfaces ): Relativistic Lorentz Force Law for relativistic momentum p and velocity u: tDcJcH tBcE   /)/1()/4...0.1-1 s • 3D, high-fidelity, parallel modeling of high energy density fields and particles in complex geometry with some surface effects...cathodes (500 µm separation) Tang, AFRL/RD 12 DISTRIBUTION A: Approved for public release; distribution is unlimited. ICEPIC simulations Equipotential

Radiation measurement above the lunar surface by Kaguya gamma-ray spectrometer

NASA Astrophysics Data System (ADS)

Hasebe, Nobuyuki; Nagaoka, Hiroshi; Kusano, Hiroki; Hareyama, Matoko; Ideguchi, Yusuke; Shimizu, Sota; Shibamura, Eido

The lunar surface is filled with various ionizing radiations such as high energy galactic particles, albedo particles and secondary radiations of neutrons, gamma rays and other elementary particles. A high-resolution Kaguya Gamma-Ray Spectrometer (KGRS) was carried on the Japan’s lunar explorer SELENE (Kaguya), the largest lunar orbiter since the Apollo missions. The KGRS instrument employed, for the first time in lunar exploration, a high-purity Ge crystal to increase the identification capability of elemental gamma-ray lines. The Ge detector is surrounded by BGO and plastic counters as for anticoincidence shields. The KGRS measured gamma rays in the energy range from 200 keV to 13 MeV with high precision to determine the chemical composition of the lunar surface. It provided data on the abundance of major elements over the entire lunar surface. In addition to the gamma-ray observation by the KGRS, it successfully measured the global distribution of fast neutrons. In the energy spectra of gamma-rays observed by the KGRS, several saw-tooth- peaks of Ge are included, which are formed by the collision interaction of lunar fast neutrons with Ge atoms in the Ge crystal. With these saw-tooth-peaks analysis, global distribution of neutrons emitted from the lunara surface was successfully created, which was compared with the previous results obtained by Lunar Prospector neutron maps. Another anticoincidence counter, the plastic counter with 5 mm thickness, was used to veto radiation events mostly generated by charged particles. A single photomultiplier serves to count scintillation light from the plastic scintillation counter. The global map of counting rates observed by the plastic counter was also created, implying that the radiation counting rate implies the geological distribution, in spite that the plastic counter mostly measures high energy charged particles and energetic neutrons. These results are presented and discussed.

On the role of electronic friction for dissociative adsorption and scattering of hydrogen molecules at a Ru(0001) surface.

PubMed

Füchsel, Gernot; Schimka, Selina; Saalfrank, Peter

2013-09-12

The role of electronic friction and, more generally, of nonadiabatic effects during dynamical processes at the gas/metal surface interface is still a matter of discussion. In particular, it is not clear if electronic nonadiabaticity has an effect under "mild" conditions, when molecules in low rovibrational states interact with a metal surface. In this paper, we investigate the role of electronic friction on the dissociative sticking and (inelastic) scattering of vibrationally and rotationally cold H2 molecules at a Ru(0001) surface theoretically. For this purpose, classical molecular dynamics with electronic friction (MDEF) calculations are performed and compared to MD simulations without friction. The two H atoms move on a six-dimensional potential energy surface generated from gradient-corrected density functional theory (DFT), that is, all molecular degrees of freedom are accounted for. Electronic friction is included via atomic friction coefficients obtained from an embedded atom, free electron gas (FEG) model, with embedding densities taken from gradient-corrected DFT. We find that within this model, dissociative sticking probabilities as a function of impact kinetic energies and impact angles are hardly affected by nonadiabatic effects. If one accounts for a possibly enhanced electronic friction near the dissociation barrier, on the other hand, reduced sticking probabilities are observed, in particular, at high impact energies. Further, there is always an influence on inelastic scattering, in particular, as far as the translational and internal energy distribution of the reflected molecules is concerned. Additionally, our results shed light on the role played by the velocity distribution of the incident molecular beam for adsorption probabilities, where, in particular, at higher impact energies, large effects are found.

2-dimensional ion velocity distributions measured by laser-induced fluorescence above a radio-frequency biased silicon wafer

NASA Astrophysics Data System (ADS)

Moore, Nathaniel B.; Gekelman, Walter; Pribyl, Patrick; Zhang, Yiting; Kushner, Mark J.

2013-08-01

The dynamics of ions traversing sheaths in low temperature plasmas are important to the formation of the ion energy distribution incident onto surfaces during microelectronics fabrication. Ion dynamics have been measured using laser-induced fluorescence (LIF) in the sheath above a 30 cm diameter, 2.2 MHz-biased silicon wafer in a commercial inductively coupled plasma processing reactor. The velocity distribution of argon ions was measured at thousands of positions above and radially along the surface of the wafer by utilizing a planar laser sheet from a pulsed, tunable dye laser. Velocities were measured both parallel and perpendicular to the wafer over an energy range of 0.4-600 eV. The resulting fluorescence was recorded using a fast CCD camera, which provided resolution of 0.4 mm in space and 30 ns in time. Data were taken at eight different phases during the 2.2 MHz cycle. The ion velocity distributions (IVDs) in the sheath were found to be spatially non-uniform near the edge of the wafer and phase-dependent as a function of height. Several cm above the wafer the IVD is Maxwellian and independent of phase. Experimental results were compared with simulations. The experimental time-averaged ion energy distribution function as a function of height compare favorably with results from the computer model.

The effect of microstructure on the performance of Li-ion porous electrodes

NASA Astrophysics Data System (ADS)

Chung, Ding-Wen

By combining X-ray tomography data and computer-generated porous elec- trodes, the impact of microstructure on the energy and power density of lithium-ion batteries is analyzed. Specifically, for commercial LiMn2O4 electrodes, results indi- cate that a broad particle size distribution of active material delivers up to two times higher energy density than monodisperse-sized particles for low discharge rates, and a monodisperse particle size distribution delivers the highest energy and power density for high discharge rates. The limits of traditionally used microstructural properties such as tortuosity, reactive area density, particle surface roughness, morphological anisotropy were tested against degree of particle size polydispersity, thus enabling the identification of improved porous architectures. The effects of critical battery processing parameters, such as layer compaction and carbon black, were also rationalized in the context of electrode performance. While a monodisperse particle size distribution exhibits the lowest possible tortuosity and three times higher surface area per unit volume with respect to an electrode conformed of a polydisperse particle size distribution, a comparable performance can be achieved by polydisperse particle size distributions with degrees of polydispersity less than 0.2 of particle size standard deviation. The use of non-spherical particles raises the tortuosity by as much as three hundred percent, which considerably lowers the power performance. However, favorably aligned particles can maximize power performance, particularly for high discharge rate applications.

Wing flapping with minimum energy. [minimize the drag for a bending moment at the wing root

NASA Technical Reports Server (NTRS)

Jones, R. T.

1980-01-01

For slow flapping motions it is found that the minimum energy loss occurs when the vortex wake moves as a rigid surface that rotates about the wing root - a condition analogous to that determined for a slow-turning propeller. The optimum circulation distribution determined by this condition differs from the elliptic distribution, showing a greater concentration of lift toward the tips. It appears that very high propulsive efficiencies are obtained by flapping.

Role of subsurface physics in the assimilation of surface soil moisture observations

USDA-ARS?s Scientific Manuscript database

Soil moisture controls the exchange of water and energy between the land surface and the atmosphere and exhibits memory that may be useful for climate prediction at monthly time scales. Though spatially distributed observations of soil moisture are increasingly becoming available from remotely sense...

Energy: A continuing bibliography with indexes, February 1975. [solar energy, energy conversion

NASA Technical Reports Server (NTRS)

1975-01-01

Reports, articles, and other documents introduced into the NASA scientific and technical information system from July 1, 1974 through September 30, 1974 are cited. Regional, national, and international energy systems; research and development on fuels and other sources of energy; energy conversion, transport, transmission, distribution, and storage, with emphasis on the use of hydrogen and solar energy are included along with methods of locating or using new energy resources. Emphasis is placed on energy for heating, lighting, and powering aircraft, surface vehicles, or other machinery.

Atmospheric heat engines on earth and Mars

NASA Astrophysics Data System (ADS)

Philip, J. R.

1987-06-01

The character of the earth's atmospheric heat engine depends, inter alia, on the relatively tight linkage between surface fluxes of energy and of H2O. On Mars, on the other hand, H2O-based latent heat fluxes are only a trivial fraction of total surface energy fluxes, and the dominant component of the working fluid is CO2. These considerations are made quantitative through evaluation of Lambda, the equivalent temperature excess at the surface for a particular component of the working fluid. The very different values (and latitudinal distribution) of Lambda on the two planets signalize vividly their different meteorology. Preliminary study of the climatology of Lambda on earth brings out, in particular, the tightness of the H2O-energy linkage in the tropics.

Glass heat pipe evacuated tube solar collector

DOEpatents

McConnell, Robert D.; Vansant, James H.

1984-01-01

A glass heat pipe is adapted for use as a solar energy absorber in an evacuated tube solar collector and for transferring the absorbed solar energy to a working fluid medium or heat sink for storage or practical use. A capillary wick is formed of granular glass particles fused together by heat on the inside surface of the heat pipe with a water glass binder solution to enhance capillary drive distribution of the thermal transfer fluid in the heat pipe throughout the entire inside surface of the evaporator portion of the heat pipe. Selective coatings are used on the heat pipe surface to maximize solar absorption and minimize energy radiation, and the glass wick can alternatively be fabricated with granular particles of black glass or obsidian.

Clouds, surface temperature, and the tropical and subtropical radiation budget

NASA Technical Reports Server (NTRS)

Dhuria, Harbans L.; Kyle, H. Lee

1980-01-01

Solar energy drives both the Earth's climate and biosphere, but the absorbed energy is unevenly distributed over the Earth. The tropical regions receive excess energy which is then transported by atmospheric and ocean currents to the higher latitudes. All regions at a given latitude receive the same top of the atmosphere solar irradiance (insolation). However, the net radiation received from the Sun in the tropics and subtropics varies greatly from one region to another depending on local conditions. Over land, variations in surface albedo are important. Over both land and ocean, surface temperature, cloud amount, and cloud type are also important. The Nimbus-7 cloud and Earth radiation budget (ERB) data sets are used to examine the affect of these parameters.

Enhancement of vortex induced forces and motion through surface roughness control

DOEpatents

Bernitsas, Michael M [Saline, MI; Raghavan, Kamaldev [Houston, TX

2011-11-01

Roughness is added to the surface of a bluff body in a relative motion with respect to a fluid. The amount, size, and distribution of roughness on the body surface is controlled passively or actively to modify the flow around the body and subsequently the Vortex Induced Forces and Motion (VIFM). The added roughness, when designed and implemented appropriately, affects in a predetermined way the boundary layer, the separation of the boundary layer, the level of turbulence, the wake, the drag and lift forces, and consequently the Vortex Induced Motion (VIM), and the fluid-structure interaction. The goal of surface roughness control is to increase Vortex Induced Forces and Motion. Enhancement is needed in such applications as harnessing of clean and renewable energy from ocean/river currents using the ocean energy converter VIVACE (Vortex Induced Vibration for Aquatic Clean Energy).

Modeling of thin film GaAs growth

NASA Technical Reports Server (NTRS)

Heinbockel, J. H.

1982-01-01

A potential scaling Monte Carlo model of crystal growth is developed. The model is a modification of the solid-on-solid method for studying crystal growth in that potentials at surface sites are continuously updated on a time scale reflecting the surface events of migration, incorporation and evaporation. The model allows for B on A type of crystal growth and lattice disregistry by the assignment of potential values at various surface sites. The surface adatoms are periodically assigned a random energy from a Boltzmann distribution and this energy determines whether the adatoms evaporate, migrate or remain stationary during the sampling interval. For each addition or migration of an adatom, the surface potentials are adjusted to reflect the adsorption, migration or desorption potential changes.

Application of Monte Carlo techniques to transient thermal modeling of cavity radiometers having diffuse-specular surfaces

NASA Technical Reports Server (NTRS)

Mahan, J. R.; Eskin, L. D.

1981-01-01

A viable alternative to the net exchange method of radiative analysis which is equally applicable to diffuse and diffuse-specular enclosures is presented. It is particularly more advantageous to use than the net exchange method in the case of a transient thermal analysis involving conduction and storage of energy as well as radiative exchange. A new quantity, called the distribution factor is defined which replaces the angle factor and the configuration factor. Once obtained, the array of distribution factors for an ensemble of surface elements which define an enclosure permits the instantaneous net radiative heat fluxes to all of the surfaces to be computed directly in terms of the known surface temperatures at that instant. The formulation of the thermal model is described, as is the determination of distribution factors by application of a Monte Carlo analysis. The results show that when fewer than 10,000 packets are emitted, an unsatisfactory approximation for the distribution factors is obtained, but that 10,000 packets is sufficient.

Thermodynamics of surface defects at the aspirin/water interface

NASA Astrophysics Data System (ADS)

Schneider, Julian; Zheng, Chen; Reuter, Karsten

2014-09-01

We present a simulation scheme to calculate defect formation free energies at a molecular crystal/water interface based on force-field molecular dynamics simulations. To this end, we adopt and modify existing approaches to calculate binding free energies of biological ligand/receptor complexes to be applicable to common surface defects, such as step edges and kink sites. We obtain statistically accurate and reliable free energy values for the aspirin/water interface, which can be applied to estimate the distribution of defects using well-established thermodynamic relations. As a show case we calculate the free energy upon dissolving molecules from kink sites at the interface. This free energy can be related to the solubility concentration and we obtain solubility values in excellent agreement with experimental results.

Surface wave effects on water temperature in the Baltic Sea: simulations with the coupled NEMO-WAM model

NASA Astrophysics Data System (ADS)

Alari, Victor; Staneva, Joanna; Breivik, Øyvind; Bidlot, Jean-Raymond; Mogensen, Kristian; Janssen, Peter

2016-08-01

Coupled circulation (NEMO) and wave model (WAM) system was used to study the effects of surface ocean waves on water temperature distribution and heat exchange at regional scale (the Baltic Sea). Four scenarios—including Stokes-Coriolis force, sea-state dependent energy flux (additional turbulent kinetic energy due to breaking waves), sea-state dependent momentum flux and the combination these forcings—were simulated to test the impact of different terms on simulated temperature distribution. The scenario simulations were compared to a control simulation, which included a constant wave-breaking coefficient, but otherwise was without any wave effects. The results indicate a pronounced effect of waves on surface temperature, on the distribution of vertical temperature and on upwelling's. Overall, when all three wave effects were accounted for, did the estimates of temperature improve compared to control simulation. During the summer, the wave-induced water temperature changes were up to 1 °C. In northern parts of the Baltic Sea, a warming of the surface layer occurs in the wave included simulations in summer months. This in turn reduces the cold bias between simulated and measured data, e.g. the control simulation was too cold compared to measurements. The warming is related to sea-state dependent energy flux. This implies that a spatio-temporally varying wave-breaking coefficient is necessary, because it depends on actual sea state. Wave-induced cooling is mostly observed in near-coastal areas and is the result of intensified upwelling in the scenario, when Stokes-Coriolis forcing is accounted for. Accounting for sea-state dependent momentum flux results in modified heat exchange at the water-air boundary which consequently leads to warming of surface water compared to control simulation.

Taboo search by successive confinement: Surveying a potential energy surface

NASA Astrophysics Data System (ADS)

Chekmarev, Sergei F.

2001-09-01

A taboo search for minima on a potential energy surface (PES) is performed by means of confinement molecular dynamics: the molecular dynamics trajectory of the system is successively confined to various basins on the PES that have not been sampled yet. The approach is illustrated for a 13-atom Lennard-Jones cluster. It is shown that the taboo search radically accelerates the process of surveying the PES, with the probability of finding a new minimum defined by a propagating Fermi-like distribution.

Effect of stochastic grain heating on cold dense clouds chemistry

NASA Astrophysics Data System (ADS)

Chen, Long-Fei; Chang, Qiang; Xi, Hong-Wei

2018-06-01

The temperatures of dust grains play important roles in the chemical evolution of molecular clouds. Unlike large grains, the temperature fluctuations of small grains induced by photons may be significant. Therefore, if the grain size distribution is included in astrochemical models, the temperatures of small dust grains may not be assumed to be constant. We simulate a full gas-grain reaction network with a set of dust grain radii using the classical MRN grain size distribution and include the temperature fluctuations of small dust grains. Monte Carlo method is used to simulate the real-time dust grain's temperature fluctuations which is caused by the external low energy photons and the internal cosmic ray induced secondary photons. The increase of dust grains radii as ice mantles accumulate on grain surfaces is also included in our models. We found that surface CO2 abundances in models with grain size distribution and temperature fluctuations are more than one order of magnitude larger than those with single grain size. Small amounts of terrestrial complex organic molecules (COMs) can also be formed on small grains due to the temperature spikes induced by external low energy photons. However, cosmic ray induced secondary photons overheat small grains so that surface CO sublime and less radicals are formed on grains surfaces, thus the production of surface CO2 and COMs decreases by about one order of magnitude. The overheating of small grains can be offset by grain growth so that the formation of surface CO2 and COMs becomes more efficient.

Note on the directional properties of meter-scale gravity waves

NASA Astrophysics Data System (ADS)

Peureux, Charles; Benetazzo, Alvise; Ardhuin, Fabrice

2018-01-01

The directional distribution of the energy of young waves is bimodal for frequencies above twice the peak frequency; i.e., their directional distribution exhibits two peaks in different directions and a minimum between. Here we analyze in detail a typical case measured with a peak frequency fp = 0.18 Hz and a wind speed of 10.7 m s-1 using a stereo-video system. This technique allows for the separation of free waves from the spectrum of the sea-surface elevation. The latter indeed tend to reduce the contrast between the two peaks and the background. The directional distribution for a given wavenumber is nearly symmetric, with the angle distance between the two peaks growing with frequency, reaching 150° at 35 times the peak wavenumber kp and increasing up to 45 kp. When considering only free waves, the lobe ratio, the ratio of oblique peak energy density over energy in the wind direction, increases linearly with the non-dimensional wavenumber k/kp, up to a value of 6 at k/kp ≃ 22, and possibly more for shorter components. These observations extend to shorter components' previous measurements, and have important consequences for wave properties sensitive to the directional distribution, such as surface slopes, Stokes drift or microseism sources.

Retarding field analyzer for ion energy distribution measurements at a radio-frequency biased electrode

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

Gahan, D.; Hopkins, M. B.; Dolinaj, B.

2008-03-15

A retarding field energy analyzer designed to measure ion energy distributions impacting a radio-frequency biased electrode in a plasma discharge is examined. The analyzer is compact so that the need for differential pumping is avoided. The analyzer is designed to sit on the electrode surface, in place of the substrate, and the signal cables are fed out through the reactor side port. This prevents the need for modifications to the rf electrode--as is normally the case for analyzers built into such electrodes. The capabilities of the analyzer are demonstrated through experiments with various electrode bias conditions in an inductively coupledmore » plasma reactor. The electrode is initially grounded and the measured distributions are validated with the Langmuir probe measurements of the plasma potential. Ion energy distributions are then given for various rf bias voltage levels, discharge pressures, rf bias frequencies - 500 kHz to 30 MHz, and rf bias waveforms - sinusoidal, square, and dual frequency.« less

A generic double-curvature piezoelectric shell energy harvester: Linear/nonlinear theory and applications

NASA Astrophysics Data System (ADS)

Zhang, X. F.; Hu, S. D.; Tzou, H. S.

2014-12-01

Converting vibration energy to useful electric energy has attracted much attention in recent years. Based on the electromechanical coupling of piezoelectricity, distributed piezoelectric zero-curvature type (e.g., beams and plates) energy harvesters have been proposed and evaluated. The objective of this study is to develop a generic linear and nonlinear piezoelectric shell energy harvesting theory based on a double-curvature shell. The generic piezoelectric shell energy harvester consists of an elastic double-curvature shell and piezoelectric patches laminated on its surface(s). With a current model in the closed-circuit condition, output voltages and energies across a resistive load are evaluated when the shell is subjected to harmonic excitations. Steady-state voltage and power outputs across the resistive load are calculated at resonance for each shell mode. The piezoelectric shell energy harvesting mechanism can be simplified to shell (e.g., cylindrical, conical, spherical, paraboloidal, etc.) and non-shell (beam, plate, ring, arch, etc.) distributed harvesters using two Lamé parameters and two curvature radii of the selected harvester geometry. To demonstrate the utility and simplification procedures, the generic linear/nonlinear shell energy harvester mechanism is simplified to three specific structures, i.e., a cantilever beam case, a circular ring case and a conical shell case. Results show the versatility of the generic linear/nonlinear shell energy harvesting mechanism and the validity of the simplification procedures.

Energetics of a two-phase model of lithospheric damage, shear localization and plate-boundary formation

NASA Astrophysics Data System (ADS)

Bercovici, David; Ricard, Yanick

2003-03-01

The two-phase theory for compaction and damage proposed by Bercovici et al. (2001a, J. Geophys. Res.,106, 8887-8906) employs a nonequilibrium relation between interfacial surface energy, pressure and viscous deformation, thereby providing a model for damage (void generation and microcracking) and a continuum description of weakening, failure and shear localization. Here we examine further variations of the model which consider (1) how interfacial surface energy, when averaged over the mixture, appears to be partitioned between phases; (2) how variability in deformational-work partitioning greatly facilitates localization; and (3) how damage and localization are manifested in heat output and bulk energy exchange. Microphysical considerations of molecular bonding and activation energy suggest that the apparent partitioning of surface energy between phases goes as the viscosity of the phases. When such partitioning is used in the two-phase theory, it captures the melt-compaction theory of McKenzie (1984, J. Petrol.,25, 713-765) exactly, as well as the void-damage theory proposed in a companion paper (Ricard & Bercovici, submitted). Calculations of 1-D shear localization with this variation of the theory still show at least three possible regimes of damage and localization: at low stress is weak localization with diffuse slowly evolving shear bands; at higher stress strong localization with narrow rapidly growing bands exists; and at yet higher shear stress it is possible for the system to undergo broadly distributed damage and no localization. However, the intensity of localization is strongly controlled by the variability of the deformational-work partitioning with dilation rate, represented by the parameter γ. For γ>> 1, extreme localization is allowed, with sharp profiles in porosity (weak zones), nearly discontinuous separation velocities and effectively singular dilation rates. Finally, the bulk heat output is examined for the 1-D system to discern how much deformational work is effectively stored as surface energy. In the high-stress, distributed-damage cases, heat output is reduced as more interfacial surface energy is created. Yet, in either the weak or strong localizing cases, the system always releases surface energy, regardless of the presence of damage or not, and thus slightly more heat is in fact released than energy is input through external work. Moreover, increased levels of damage (represented by the maximum work-partitioning f*) make the localizing system release surface energy faster as damage enhances phase separation and focusing of the porosity field, thus yielding more rapid loss of net interfacial surface area. However, when cases with different levels of damage are compared at similar stages of development (say, the peak porosity of the localization) it is apparent that increased damage causes smaller relative heat release and retards loss of net interfacial surface energy. The energetics and energy partitioning of this damage and shear-localization model are applied to estimating the energy costs of forming plate boundaries and generating plates from mantle convection.

Measuring the Impact of Rising CO2 and CH4 on the Surface Energy Balance

NASA Astrophysics Data System (ADS)

Feldman, D.; Collins, W.; Biraud, S.; Turner, D. D.; Mlawer, E. J.; Gero, P. J.; Xie, S.; Shippert, T.; Torn, M. S.

2015-12-01

We use observations at the North Slope of Alaska (NSA) and Southern Great Plains (SGP) ARM sites to improve understanding both of the distribution of CO2 and CH4and their influence on the surface energy balance. We use aircraft and ground-based in situ data to characterize the temporal distribution of these greenhouse gases, and spectroscopic observations to derive their collocated surface radiative forcing. The spectroscopically-measured surface radiative forcing from rising CO2 is 0.2 W/m2/decade at both sites, with a seasonal cycle of 0.2 W/m2. This finding is largely consistent with theoretical predictions, providing robust evidence of radiative perturbations to the Earth's surface energy budget due to anthropogenic influences. The contribution from CH4 to the surface energy balance is more spatially and temporally heterogeneous. The ground-based measurements of CH4 at NSA and SGP indicate rising atmospheric concentrations except for a hiatus from 1995-2005, while more recent aircraft profiles indicate that concentrations in the boundary layer and free troposphere are correlated at NSA and decorrelated at SGP. The probability density functions of boundary layer concentrations of CH4 at NSA show little skew, but at SGP show positive skewness, which increased with the introduction of nearby fossil-fuel extraction. The correlated increases in atmospheric measurements of C2H6 and CH4that only occur at SGP are consistent with an anthropogenic influence there. Time-series of spectroscopically-measured CH4 surface radiative forcing at SGP and NSA also indicate positive trends of 0.1 W/m2/decade associated with the end of the hiatus, marked seasonal cycles, and little skew at NSA and a positive skew at SGP. The combination of in situ and spectroscopic measurements at these sites enables the quantification of surface radiative forcing from anthropogenic CH4. Implications are discussed for how advanced spectroscopic remote sensing measurements of CH4 can be used to quantify the impact of fossil fuel extraction on surface energy budget.

A contactless ultrasonic surface wave approach to characterize distributed cracking damage in concrete.

PubMed

Ham, Suyun; Song, Homin; Oelze, Michael L; Popovics, John S

2017-03-01

We describe an approach that utilizes ultrasonic surface wave backscatter measurements to characterize the volume content of relatively small distributed defects (microcrack networks) in concrete. A simplified weak scattering model is used to demonstrate that the scattered wave field projected in the direction of the surface wave propagation is relatively insensitive to scatterers that are smaller than the propagating wavelength, while the scattered field projected in the opposite direction is more sensitive to sub-wavelength scatterers. Distributed microcracks in the concrete serve as the small scatterers that interact with a propagating surface wave. Data from a finite element simulation were used to demonstrate the viability of the proposed approach, and also to optimize a testing configuration to collect data. Simulations were validated through experimental measurements of ultrasonic backscattered surface waves from test samples of concrete constructed with different concentrations of fiber filler (0.0, 0.3 and 0.6%) to mimic increasing microcrack volume density and then samples with actual cracking induced by controlled thermal cycles. A surface wave was induced in the concrete samples by a 50kHz ultrasonic source operating 10mm above the surface at an angle of incidence of 9°. Silicon-based miniature MEMS acoustic sensors located a few millimeters above the concrete surface both behind and in front of the sender were used to detect leaky ultrasonic surface waves emanating from concrete. A normalized backscattered energy parameter was calculated from the signals. Statistically significant differences in the normalized backscattered energy were observed between concrete samples with varying levels of simulated and actual cracking damage volume. Copyright © 2016 Elsevier B.V. All rights reserved.

Point defects at the ice (0001) surface

PubMed Central

Watkins, Matthew; VandeVondele, Joost; Slater, Ben

2010-01-01

Using density functional theory we investigate whether intrinsic defects in ice surface segregate. We predict that hydronium, hydroxide, and the Bjerrum L- and D-defects are all more stable at the surface. However, the energetic cost to create a D-defect at the surface and migrate it into the bulk crystal is smaller than its bulk formation energy. Absolute and relative segregation energies are sensitive to the surface structure of ice, especially the spatial distribution of protons associated with dangling hydrogen bonds. It is found that the basal plane surface of hexagonal ice increases the bulk concentration of Bjerrum defects, strongly favoring D-defects over L-defects. Dangling protons associated with undercoordinated water molecules are preferentially injected into the crystal bulk as Bjerrum D-defects, leading to a surface dipole that attracts hydronium ions. Aside from the disparity in segregation energies for the Bjerrum defects, we find the interactions between defect species to be very finely balanced; surface segregation energies for hydronium and hydroxide species and trapping energies of these ionic species with Bjerrum defects are equal within the accuracy of our calculations. The mobility of the ionic hydronium and hydroxide species is greatly reduced at the surface in comparison to the bulk due to surface sites with high trapping affinities. We suggest that, in pure ice samples, the surface of ice will have an acidic character due to the presence of hydronium ions. This may be important in understanding the reactivity of ice particulates in the upper atmosphere and at the boundary layer. PMID:20615938

Experimental investigation of interfacial energy transport in an evaporating sessile droplet for evaporative cooling applications

NASA Astrophysics Data System (ADS)

Mahmud, Md. Almostasim; MacDonald, Brendan D.

2017-01-01

In this paper we experimentally examine evaporation flux distributions and modes of interfacial energy transport for continuously fed evaporating spherical sessile water droplets in a regime that is relevant for applications, particularly for evaporative cooling systems. The contribution of the thermal conduction through the vapor phase was found to be insignificant compared to the thermal conduction through the liquid phase for the conditions we investigated. The local evaporation flux distributions associated with thermal conduction were found to vary along the surface of the droplet. Thermal conduction provided a majority of the energy required for evaporation but did not account for all of the energy transport, contributing 64 ±3 % , 77 ±3 % , and 77 ±4 % of the energy required for the three cases we examined. Based on the temperature profiles measured along the interface we found that thermocapillary flow was predicted to occur in our experiments, and two convection cells were consistent with the temperature distributions for higher substrate temperatures while a single convection cell was consistent with the temperature distributions for a lower substrate temperature.

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.

Lunar plasma measurement by MAP-PACE onboard KAGUYA (SELENE)

NASA Astrophysics Data System (ADS)

Saito, Yoshifumi

Low energy charged particles around the Moon were vigorously observed by Moon orbiting satellites and plasma instrumentation placed on the lunar surface in 1960s and 1970s. Though there were some satellites that explored the Moon afterwards, most of them were dedicated to the global mapping of the lunar surface. KAGUYA(SELENE) is a Japanese lunar orbiter that studies the origin and evolution of the Moon by means of global mapping of element abundances, mineralogical composition, and surface geographical mapping from 100km altitude. KAGUYA was successfully launched on 14 September 2007 by HIIA launch vehicle from Tanegashima Space Center in Japan. KAGUYA was inserted into a circular lunar polar orbit of 100km altitude and started continuous observation in mid-December 2007. One of the fourteen science instruments MAP-PACE (MAgnetic field and Plasma experiment - Plasma energy Angle and Composition Experiment) was developed for the comprehensive three-dimensional plasma measurement around the Moon. MAP-PACE consists of 4 sensors: ESA (Electron Spectrum Analyzer)-S1, ESA-S2, IMA (Ion Mass Analyzer), and IEA (Ion Energy Analyzer). ESA-S1 and S2 measure the distribution function of low energy electrons below 15keV. IMA and IEA measure the distribution function of low energy ions below 28keV/q. IMA has an ability to discriminate the ion mass with high mass resolution. PACE sensors have been measuring solar wind, plasmas in the wake region of the Moon and plasmas in the Earth's magnetosphere. ESA sensors have discovered electron heating over magnetic anomalies on the lunar surface. ESA sensors have also observed electrons accelerated from the lunar surface in the wake region. PACE ion sensors have discovered new features of low energy ions around the Moon. IMA has discovered the existence of alkali ions that are originated from the lunar surface or lunar atmosphere and are picked up by the solar wind. IEA and IMA sensors discovered solar wind reflection by the Moon. PACE ion sensors also discovered that ions are rarefied over the magnetic anomaly on the lunar surface while electrons are heated. MAP-PACE has been revealing unexpectedly active plasma environment around the Moon.

Impacts of Initial Soil Moisture and Vegetation on the Diurnal Temperature Range in Arid and Semiarid Regions in China

NASA Astrophysics Data System (ADS)

Yuan, Guanghui; Zhang, Lei; Liang, Jiening; Cao, Xianjie; Guo, Qi; Yang, Zhaohong

2017-11-01

To assess the impacts of initial soil moisture (SMOIS) and the vegetation fraction (Fg) on the diurnal temperature range (DTR) in arid and semiarid regions in China, three simulations using the weather research and forecasting (WRF) model are conducted by modifying the SMOIS, surface emissivity and Fg. SMOIS affects the daily maximum temperature (Tmax) and daily minimum temperature (Tmin) by altering the distribution of available energy between sensible and latent heat fluxes during the day and by altering the surface emissivity at night. Reduced soil wetness can increase both the Tmax and Tmin, but the effect on the DTR is determined by the relative strength of the effects on Tmax and Tmin. Observational data from the Semi-Arid Climate and Environment Observatory of Lanzhou University (SACOL) and the Shapotou Desert Research and Experimental Station (SPD) suggest that the magnitude of the SMOIS effect on the distribution of available energy during the day is larger than that on surface emissivity at night. In other words, SMOIS has a negative effect on the DTR. Changes in Fg modify the surface radiation and the energy budget. Due to the depth of the daytime convective boundary layer, the temperature in daytime is affected less than in nighttime by the radiation and energy budget. Increases in surface emissivity and decreases in soil heating resulting from increased Fg mainly decrease Tmin, thereby increasing the DTR. The effects of SMOIS and Fg on both Tmax and Tmin are the same, but the effects on DTR are the opposite.

Multiresolution molecular mechanics: Surface effects in nanoscale materials

NASA Astrophysics Data System (ADS)

Yang, Qingcheng; To, Albert C.

2017-05-01

Surface effects have been observed to contribute significantly to the mechanical response of nanoscale structures. The newly proposed energy-based coarse-grained atomistic method Multiresolution Molecular Mechanics (MMM) (Yang, To (2015), [57]) is applied to capture surface effect for nanosized structures by designing a surface summation rule SRS within the framework of MMM. Combined with previously proposed bulk summation rule SRB, the MMM summation rule SRMMM is completed. SRS and SRB are consistently formed within SRMMM for general finite element shape functions. Analogous to quadrature rules in finite element method (FEM), the key idea to the good performance of SRMMM lies in that the order or distribution of energy for coarse-grained atomistic model is mathematically derived such that the number, position and weight of quadrature-type (sampling) atoms can be determined. Mathematically, the derived energy distribution of surface area is different from that of bulk region. Physically, the difference is due to the fact that surface atoms lack neighboring bonding. As such, SRS and SRB are employed for surface and bulk domains, respectively. Two- and three-dimensional numerical examples using the respective 4-node bilinear quadrilateral, 8-node quadratic quadrilateral and 8-node hexahedral meshes are employed to verify and validate the proposed approach. It is shown that MMM with SRMMM accurately captures corner, edge and surface effects with less 0.3% degrees of freedom of the original atomistic system, compared against full atomistic simulation. The effectiveness of SRMMM with respect to high order element is also demonstrated by employing the 8-node quadratic quadrilateral to solve a beam bending problem considering surface effect. In addition, the introduced sampling error with SRMMM that is analogous to numerical integration error with quadrature rule in FEM is very small.

Surface Modeling to Support Small-Body Spacecraft Exploration and Proximity Operations

NASA Technical Reports Server (NTRS)

Riedel, Joseph E.; Mastrodemos, Nickolaos; Gaskell, Robert W.

2011-01-01

In order to simulate physically plausible surfaces that represent geologically evolved surfaces, demonstrating demanding surface-relative guidance navigation and control (GN&C) actions, such surfaces must be made to mimic the geological processes themselves. A report describes how, using software and algorithms to model body surfaces as a series of digital terrain maps, a series of processes was put in place that evolve the surface from some assumed nominal starting condition. The physical processes modeled in this algorithmic technique include fractal regolith substrate texturing, fractally textured rocks (of empirically derived size and distribution power laws), cratering, and regolith migration under potential energy gradient. Starting with a global model that may be determined observationally or created ad hoc, the surface evolution is begun. First, material of some assumed strength is layered on the global model in a fractally random pattern. Then, rocks are distributed according to power laws measured on the Moon. Cratering then takes place in a temporal fashion, including modeling of ejecta blankets and taking into account the gravity of the object (which determines how much of the ejecta blanket falls back to the surface), and causing the observed phenomena of older craters being progressively buried by the ejecta of earlier impacts. Finally, regolith migration occurs which stratifies finer materials from coarser, as the fine material progressively migrates to regions of lower potential energy.

Pore size distribution and supercritical hydrogen adsorption in activated carbon fibers

NASA Astrophysics Data System (ADS)

Purewal, J. J.; Kabbour, H.; Vajo, J. J.; Ahn, C. C.; Fultz, B.

2009-05-01

Pore size distributions (PSD) and supercritical H2 isotherms have been measured for two activated carbon fiber (ACF) samples. The surface area and the PSD both depend on the degree of activation to which the ACF has been exposed. The low-surface-area ACF has a narrow PSD centered at 0.5 nm, while the high-surface-area ACF has a broad distribution of pore widths between 0.5 and 2 nm. The H2 adsorption enthalpy in the zero-coverage limit depends on the relative abundance of the smallest pores relative to the larger pores. Measurements of the H2 isosteric adsorption enthalpy indicate the presence of energy heterogeneity in both ACF samples. Additional measurements on a microporous, coconut-derived activated carbon are presented for reference.

Pore size distribution and supercritical hydrogen adsorption in activated carbon fibers.

PubMed

Purewal, J J; Kabbour, H; Vajo, J J; Ahn, C C; Fultz, B

2009-05-20

Pore size distributions (PSD) and supercritical H2 isotherms have been measured for two activated carbon fiber (ACF) samples. The surface area and the PSD both depend on the degree of activation to which the ACF has been exposed. The low-surface-area ACF has a narrow PSD centered at 0.5 nm, while the high-surface-area ACF has a broad distribution of pore widths between 0.5 and 2 nm. The H2 adsorption enthalpy in the zero-coverage limit depends on the relative abundance of the smallest pores relative to the larger pores. Measurements of the H2 isosteric adsorption enthalpy indicate the presence of energy heterogeneity in both ACF samples. Additional measurements on a microporous, coconut-derived activated carbon are presented for reference.

The effect of the geomagnetic field on cosmic ray energy estimates and large scale anisotropy searches on data from the Pierre Auger Observatory

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

Abreu, P.; /Lisbon, IST; Aglietta, M.

2011-11-01

We present a comprehensive study of the influence of the geomagnetic field on the energy estimation of extensive air showers with a zenith angle smaller than 60{sup o}, detected at the Pierre Auger Observatory. The geomagnetic field induces an azimuthal modulation of the estimated energy of cosmic rays up to the {approx} 2% level at large zenith angles. We present a method to account for this modulation of the reconstructed energy. We analyse the effect of the modulation on large scale anisotropy searches in the arrival direction distributions of cosmic rays. At a given energy, the geomagnetic effect is shownmore » to induce a pseudo-dipolar pattern at the percent level in the declination distribution that needs to be accounted for. In this work, we have identified and quantified a systematic uncertainty affecting the energy determination of cosmic rays detected by the surface detector array of the Pierre Auger Observatory. This systematic uncertainty, induced by the influence of the geomagnetic field on the shower development, has a strength which depends on both the zenith and the azimuthal angles. Consequently, we have shown that it induces distortions of the estimated cosmic ray event rate at a given energy at the percent level in both the azimuthal and the declination distributions, the latter of which mimics an almost dipolar pattern. We have also shown that the induced distortions are already at the level of the statistical uncertainties for a number of events N {approx_equal} 32 000 (we note that the full Auger surface detector array collects about 6500 events per year with energies above 3 EeV). Accounting for these effects is thus essential with regard to the correct interpretation of large scale anisotropy measurements taking explicitly profit from the declination distribution.« less

A distributed snow-evolution modeling system (SnowModel)

Treesearch

Glen E. Liston; Kelly Elder

2006-01-01

SnowModel is a spatially distributed snow-evolution modeling system designed for application in landscapes, climates, and conditions where snow occurs. It is an aggregation of four submodels: MicroMet defines meteorological forcing conditions, EnBal calculates surface energy exchanges, SnowPack simulates snow depth and water-equivalent evolution, and SnowTran-3D...

Site energy distribution analysis and influence of Fe3O4 nanoparticles on sulfamethoxazole sorption in aqueous solution by magnetic pine sawdust biochar.

PubMed

Reguyal, Febelyn; Sarmah, Ajit K

2018-02-01

Magnetisation of carbonaceous adsorbents using iron oxides has been found to be one of the potential solutions for easy recovery of adsorbent after use. We evaluated the effects of Fe 3 O 4 nanoparticle addition on the physico-chemical properties of biochar and its sorption properties. Five adsorbents with varying amount of Fe 3 O 4 per mass of adsorbent (0%, 25%, 50%, 75% and 100%) were used to adsorb sulfamethoxazole (SMX), an emerging micropollutant. Five isotherm models were used to evaluate the sorption behaviour of SMX onto the adsorbents where Redlich-Peterson model was found to best describe the data. Based on this model, the approximate site energy distribution for each adsorbent was determined. Surface area and sorption capacity had strong negative linear relationship with the amount of Fe 3 O 4 per mass of adsorbent while the pore volume and saturation magnetisation of the adsorbent increased with increasing percentage of Fe 3 O 4 . The results of the approximate site energy distribution analysis showed that the addition of Fe 3 O 4 on biochar reduced the area under the frequency distribution curve of sorption site energies leading to the lowering of the sorption sites available for SMX. This could be attributed to the blockage of the hydrophobic surface of biochar reducing the hydrophobic interaction between SMX and biochar. Copyright © 2017 Elsevier Ltd. All rights reserved.

Muons in air showers at the Pierre Auger Observatory: Measurement of atmospheric production depth

NASA Astrophysics Data System (ADS)

Aab, A.; Abreu, P.; Aglietta, M.; Ahlers, M.; Ahn, E. J.; Al Samarai, I.; Albuquerque, I. F. M.; Allekotte, I.; Allen, J.; Allison, P.; Almela, A.; Alvarez Castillo, J.; Alvarez-Muñiz, J.; Alves Batista, R.; Ambrosio, M.; Aminaei, A.; Anchordoqui, L.; Andringa, S.; Aramo, C.; Arqueros, F.; Asorey, H.; Assis, P.; Aublin, J.; Ave, M.; Avenier, M.; Avila, G.; Badescu, A. M.; Barber, K. B.; Bäuml, J.; Baus, C.; Beatty, J. J.; Becker, K. H.; Bellido, J. A.; Berat, C.; Bertou, X.; Biermann, P. L.; Billoir, P.; Blanco, F.; Blanco, M.; Bleve, C.; Blümer, H.; Boháčová, M.; Boncioli, D.; Bonifazi, C.; Bonino, R.; Borodai, N.; Brack, J.; Brancus, I.; Brogueira, P.; Brown, W. C.; Buchholz, P.; Bueno, A.; Buscemi, M.; Caballero-Mora, K. S.; Caccianiga, B.; Caccianiga, L.; Candusso, M.; Caramete, L.; Caruso, R.; Castellina, A.; Cataldi, G.; Cazon, L.; Cester, R.; Chavez, A. G.; Cheng, S. H.; Chiavassa, A.; Chinellato, J. A.; Chudoba, J.; Cilmo, M.; Clay, R. W.; Cocciolo, G.; Colalillo, R.; Collica, L.; Coluccia, M. R.; Conceição, R.; Contreras, F.; Cooper, M. J.; Coutu, S.; Covault, C. E.; Criss, A.; Cronin, J.; Curutiu, A.; Dallier, R.; Daniel, B.; Dasso, S.; Daumiller, K.; Dawson, B. R.; de Almeida, R. M.; De Domenico, M.; de Jong, S. J.; de Mello Neto, J. R. T.; De Mitri, I.; de Oliveira, J.; de Souza, V.; del Peral, L.; Deligny, O.; Dembinski, H.; Dhital, N.; Di Giulio, C.; Di Matteo, A.; Diaz, J. C.; Díaz Castro, M. L.; Diep, P. N.; Diogo, F.; Dobrigkeit, C.; Docters, W.; D'Olivo, J. C.; Dong, P. N.; Dorofeev, A.; Dorosti Hasankiadeh, Q.; Dova, M. T.; Ebr, J.; Engel, R.; Erdmann, M.; Erfani, M.; Escobar, C. O.; Espadanal, J.; Etchegoyen, A.; Facal San Luis, P.; Falcke, H.; Fang, K.; Farrar, G.; Fauth, A. C.; Fazzini, N.; Ferguson, A. P.; Fernandes, M.; Fick, B.; Figueira, J. M.; Filevich, A.; Filipčič, A.; Fox, B. D.; Fratu, O.; Fröhlich, U.; Fuchs, B.; Fuji, T.; Gaior, R.; García, B.; Garcia Roca, S. T.; Garcia-Gamez, D.; Garcia-Pinto, D.; Garilli, G.; Gascon Bravo, A.; Gate, F.; Gemmeke, H.; Ghia, P. L.; Giaccari, U.; Giammarchi, M.; Giller, M.; Glaser, C.; Glass, H.; Gomez Albarracin, F.; Gómez Berisso, M.; Gómez Vitale, P. F.; Gonçalves, P.; Gonzalez, J. G.; Gookin, B.; Gorgi, A.; Gorham, P.; Gouffon, P.; Grebe, S.; Griffith, N.; Grillo, A. F.; Grubb, T. D.; Guardincerri, Y.; Guarino, F.; Guedes, G. P.; Hansen, P.; Harari, D.; Harrison, T. A.; Harton, J. L.; Haungs, A.; Hebbeker, T.; Heck, D.; Heimann, P.; Herve, A. E.; Hill, G. C.; Hojvat, C.; Hollon, N.; Holt, E.; Homola, P.; Hörandel, J. R.; Horvath, P.; Hrabovský, M.; Huber, D.; Huege, T.; Insolia, A.; Isar, P. G.; Islo, K.; Jandt, I.; Jansen, S.; Jarne, C.; Josebachuili, M.; Kääpä, A.; Kambeitz, O.; Kampert, K. H.; Kasper, P.; Katkov, I.; Kégl, B.; Keilhauer, B.; Keivani, A.; Kemp, E.; Kieckhafer, R. M.; Klages, H. O.; Kleifges, M.; Kleinfeller, J.; Krause, R.; Krohm, N.; Krömer, O.; Kruppke-Hansen, D.; Kuempel, D.; Kunka, N.; La Rosa, G.; LaHurd, D.; Latronico, L.; Lauer, R.; Lauscher, M.; Lautridou, P.; Le Coz, S.; Leão, M. S. A. B.; Lebrun, D.; Lebrun, P.; Leigui de Oliveira, M. A.; Letessier-Selvon, A.; Lhenry-Yvon, I.; Link, K.; López, R.; Lopez Agüera, A.; Louedec, K.; Lozano Bahilo, J.; Lu, L.; Lucero, A.; Ludwig, M.; Lyberis, H.; Maccarone, M. C.; Malacari, M.; Maldera, S.; Maller, J.; Mandat, D.; Mantsch, P.; Mariazzi, A. G.; Marin, V.; Mariş, I. C.; Marsella, G.; Martello, D.; Martin, L.; Martinez, H.; Martínez Bravo, O.; Martraire, D.; Masías Meza, J. J.; Mathes, H. J.; Mathys, S.; Matthews, A. J.; Matthews, J.; Matthiae, G.; Maurel, D.; Maurizio, D.; Mayotte, E.; Mazur, P. O.; Medina, C.; Medina-Tanco, G.; Melissas, M.; Melo, D.; Menichetti, E.; Menshikov, A.; Messina, S.; Meyhandan, R.; Mićanović, S.; Micheletti, M. I.; Middendorf, L.; Minaya, I. A.; Miramonti, L.; Mitrica, B.; Molina-Bueno, L.; Mollerach, S.; Monasor, M.; Monnier Ragaigne, D.; Montanet, F.; Morello, C.; Moreno, J. C.; Mostafá, M.; Moura, C. A.; Muller, M. A.; Müller, G.; Münchmeyer, M.; Mussa, R.; Navarra, G.; Navas, S.; Necesal, P.; Nellen, L.; Nelles, A.; Neuser, J.; Niechciol, M.; Niemietz, L.; Niggemann, T.; Nitz, D.; Nosek, D.; Novotny, V.; Nožka, L.; Ochilo, L.; Olinto, A.; Oliveira, M.; Ortiz, M.; Pacheco, N.; Pakk Selmi-Dei, D.; Palatka, M.; Pallotta, J.; Palmieri, N.; Papenbreer, P.; Parente, G.; Parra, A.; Pastor, S.; Paul, T.; Pech, M.; PÈ©kala, J.; Pelayo, R.; Pepe, I. M.; Perrone, L.; Pesce, R.; Petermann, E.; Peters, C.; Petrera, S.; Petrolini, A.; Petrov, Y.; Piegaia, R.; Pierog, T.; Pieroni, P.; Pimenta, M.; Pirronello, V.; Platino, M.; Plum, M.; Porcelli, A.; Porowski, C.; Prado, R. R.; Privitera, P.; Prouza, M.; Purrello, V.; Quel, E. J.; Querchfeld, S.; Quinn, S.; Rautenberg, J.; Ravel, O.; Ravignani, D.; Revenu, B.; Ridky, J.; Riggi, S.; Risse, M.; Ristori, P.; Rizi, V.; Roberts, J.; Rodrigues de Carvalho, W.; Rodriguez Cabo, I.; Rodriguez Fernandez, G.; Rodriguez Rojo, J.; Rodríguez-Frías, M. D.; Ros, G.; Rosado, J.; Rossler, T.; Roth, M.; Roulet, E.; Rovero, A. C.; Rühle, C.; Saffi, S. J.; Saftoiu, A.; Salamida, F.; Salazar, H.; Saleh, A.; Salesa Greus, F.; Salina, G.; Sánchez, F.; Sanchez-Lucas, P.; Santo, C. E.; Santos, E.; Santos, E. M.; Sarazin, F.; Sarkar, B.; Sarmento, R.; Sato, R.; Scharf, N.; Scherini, V.; Schieler, H.; Schiffer, P.; Schmidt, A.; Scholten, O.; Schoorlemmer, H.; Schovánek, P.; Schulz, A.; Schulz, J.; Sciutto, S. J.; Segreto, A.; Settimo, M.; Shadkam, A.; Shellard, R. C.; Sidelnik, I.; Sigl, G.; Sima, O.; Śmiałkowski, A.; Šmída, R.; Snow, G. R.; Sommers, P.; Sorokin, J.; Squartini, R.; Srivastava, Y. N.; Stanič, S.; Stapleton, J.; Stasielak, J.; Stephan, M.; Stutz, A.; Suarez, F.; Suomijärvi, T.; Supanitsky, A. D.; Sutherland, M. S.; Swain, J.; Szadkowski, Z.; Szuba, M.; Taborda, O. A.; Tapia, A.; Tartare, M.; Thao, N. T.; Theodoro, V. M.; Tiffenberg, J.; Timmermans, C.; Todero Peixoto, C. J.; Toma, G.; Tomankova, L.; Tomé, B.; Tonachini, A.; Torralba Elipe, G.; Torres Machado, D.; Travnicek, P.; Trovato, E.; Tueros, M.; Ulrich, R.; Unger, M.; Urban, M.; Valdés Galicia, J. F.; Valiño, I.; Valore, L.; van Aar, G.; van den Berg, A. M.; van Velzen, S.; van Vliet, A.; Varela, E.; Vargas Cárdenas, B.; Varner, G.; Vázquez, J. R.; Vázquez, R. A.; Veberič, D.; Verzi, V.; Vicha, J.; Videla, M.; Villaseñor, L.; Vlcek, B.; Vorobiov, S.; Wahlberg, H.; Wainberg, O.; Walz, D.; Watson, A. A.; Weber, M.; Weidenhaupt, K.; Weindl, A.; Werner, F.; Whelan, B. J.; Widom, A.; Wiencke, L.; Wilczyńska, B.; Wilczyński, H.; Will, M.; Williams, C.; Winchen, T.; Wittkowski, D.; Wundheiler, B.; Wykes, S.; Yamamoto, T.; Yapici, T.; Younk, P.; Yuan, G.; Yushkov, A.; Zamorano, B.; Zas, E.; Zavrtanik, D.; Zavrtanik, M.; Zaw, I.; Zepeda, A.; Zhou, J.; Zhu, Y.; Zimbres Silva, M.; Ziolkowski, M.; Pierre Auger Collaboration

2014-07-01

The surface detector array of the Pierre Auger Observatory provides information about the longitudinal development of the muonic component of extensive air showers. Using the timing information from the flash analog-to-digital converter traces of surface detectors far from the shower core, it is possible to reconstruct a muon production depth distribution. We characterize the goodness of this reconstruction for zenith angles around 60° and different energies of the primary particle. From these distributions, we define Xmaxμ as the depth along the shower axis where the production of muons reaches maximum. We explore the potentiality of Xmaxμ as a useful observable to infer the mass composition of ultrahigh-energy cosmic rays. Likewise, we assess its ability to constrain hadronic interaction models.

High-level ab initio potential energy surface and dynamics of the F– + CH3I SN2 and proton-transfer reactions† †Electronic supplementary information (ESI) available: Benchmark classical and adiabatic relative energies (Table S1), vibrational frequencies of all the stationary points (Tables S2 and S3), direct/indirect trajectory separation function parameters (Table S4), entrance-channel potential (Fig. S1), structures of the minima and saddle points corresponding to the abstraction channel (Fig. S2), reaction probabilities (Fig. S3), trajectory integration time distributions (Fig. S4), trajectory integration time vs. I– velocity distributions (Fig. S5), and mechanism-specific reaction probabilities (Fig. S6). See DOI: 10.1039/c7sc00033b Click here for additional data file.

PubMed Central

Olasz, Balázs; Szabó, István

2017-01-01

Bimolecular nucleophilic substitution (SN2) and proton transfer are fundamental processes in chemistry and F– + CH3I is an important prototype of these reactions. Here we develop the first full-dimensional ab initio analytical potential energy surface (PES) for the F– + CH3I system using a permutationally invariant fit of high-level composite energies obtained with the combination of the explicitly-correlated CCSD(T)-F12b method, the aug-cc-pVTZ basis, core electron correlation effects, and a relativistic effective core potential for iodine. The PES accurately describes the SN2 channel producing I– + CH3F via Walden-inversion, front-side attack, and double-inversion pathways as well as the proton-transfer channel leading to HF + CH2I–. The relative energies of the stationary points on the PES agree well with the new explicitly-correlated all-electron CCSD(T)-F12b/QZ-quality benchmark values. Quasiclassical trajectory computations on the PES show that the proton transfer becomes significant at high collision energies and double-inversion as well as front-side attack trajectories can occur. The computed broad angular distributions and hot internal energy distributions indicate the dominance of indirect mechanisms at lower collision energies, which is confirmed by analyzing the integration time and leaving group velocity distributions. Comparison with available crossed-beam experiments shows usually good agreement. PMID:28507692

The influences of land use and land cover on climate; an analysis of the Washington-Baltimore area that couples remote sensing with numerical simulation

USGS Publications Warehouse

Pease, R.W.; Jenner, C.B.; Lewis, J.E.

1980-01-01

The Sun drives the atmospheric heat engine by warming the terrestrial surface which in turn warms the atmosphere above. Climate, therefore, is significantly controlled by complex interaction of energy flows near and at the terrestrial surface. When man alters this delicate energy balance by his use of the land, he may alter his climatic environment as well. Land use climatology has emerged as a discipline in which these energy interactions are studied; first, by viewing the spatial distributions of their surface manifestations, and second, by analyzing the energy exchange processes involved. Two new tools for accomplishing this study are presented: one that can interpret surface energy exchange processes from space, and another that can simulate the complex of energy transfers by a numerical simulation model. Use of a satellite-borne multispectral scanner as an imaging radiometer was made feasible by devising a gray-window model that corrects measurements made in space for the effects of the atmosphere in the optical path. The simulation model is a combination of mathematical models of energy transfer processes at or near the surface. Integration of these two analytical approaches was applied to the Washington-Baltimore area to coincide with the August 5, 1973, Skylab 3 overpass which provided data for constructing maps of the energy characteristics of the Earth's surface. The use of the two techniques provides insights into the relationship of climate to land use and land cover and in predicting alterations of climate that may result from alterations of the land surface.

Impact of surface energy on the shock properties of granular explosives.

PubMed

Bidault, X; Pineau, N

2018-01-21

This paper presents the first part of a two-fold molecular dynamics study of the impact of the granularity on the shock properties of high explosives. Recent experimental studies show that the granularity can have a substantial impact on the properties of detonation products {i.e., variations in the size distributions of detonation nanodiamonds [V. Pichot et al., Sci. Rep. 3, 2159 (2013)]}. These variations can have two origins: the surface energy, which is a priori enhanced from micro- to nano-scale, and the porosity induced by the granular structure. In this first report, we study the impact of the surface-energy contribution on the inert shock compression of TATB, TNT, α-RDX, and β-HMX nano-grains (triaminotrinitrobenzene, trinitrotoluene, hexogen and octogen, respectively). We compute the radius-dependent surface energy and combine it with an ab initio-based equation of state in order to obtain the resulting shock properties through the Rankine-Hugoniot relations. We find that the enhancement of the surface energy results in a moderate overheating under shock compression. This contribution is minor with respect to porosity, when compared to a simple macroscopic model. This result motivates further atomistic studies on the impact of nanoporosity networks on the shock properties.

Impact of surface energy on the shock properties of granular explosives

NASA Astrophysics Data System (ADS)

Bidault, X.; Pineau, N.

2018-01-01

This paper presents the first part of a two-fold molecular dynamics study of the impact of the granularity on the shock properties of high explosives. Recent experimental studies show that the granularity can have a substantial impact on the properties of detonation products {i.e., variations in the size distributions of detonation nanodiamonds [V. Pichot et al., Sci. Rep. 3, 2159 (2013)]}. These variations can have two origins: the surface energy, which is a priori enhanced from micro- to nano-scale, and the porosity induced by the granular structure. In this first report, we study the impact of the surface-energy contribution on the inert shock compression of TATB, TNT, α-RDX, and β-HMX nano-grains (triaminotrinitrobenzene, trinitrotoluene, hexogen and octogen, respectively). We compute the radius-dependent surface energy and combine it with an ab initio-based equation of state in order to obtain the resulting shock properties through the Rankine-Hugoniot relations. We find that the enhancement of the surface energy results in a moderate overheating under shock compression. This contribution is minor with respect to porosity, when compared to a simple macroscopic model. This result motivates further atomistic studies on the impact of nanoporosity networks on the shock properties.

End-boundary sheath potential, electron and ion energy distribution in the low-pressure non-ambipolar electron plasma

NASA Astrophysics Data System (ADS)

Chen, Lee; Chen, Zhiying; Funk, Merritt

2013-12-01

The end-boundary floating-surface sheath potential, electron and ion energy distribution functions (EEDf, IEDf) in the low-pressure non-ambipolar electron plasma (NEP) are investigated. The NEP is heated by an electron beam extracted from an inductively coupled electron-source plasma (ICP) through a dielectric injector by an accelerator located inside the NEP. This plasma's EEDf has a Maxwellian bulk followed by a broad energy continuum connecting to the most energetic group with energies around the beam energy. The NEP pressure is 1-3 mTorr of N2 and the ICP pressure is 5-15 mTorr of Ar. The accelerator is biased positively from 80 to 600 V and the ICP power range is 200-300 W. The NEP EEDf and IEDf are determined using a retarding field energy analyser. The EEDf and IEDf are measured at various NEP pressures, ICP pressures and powers as a function of accelerator voltage. The accelerator current and sheath potential are also measured. The IEDf reveals mono-energetic ions with adjustable energy and it is proportionally controlled by the sheath potential. The NEP end-boundary floating surface is bombarded by a mono-energetic, space-charge-neutral plasma beam. When the injected energetic electron beam is adequately damped by the NEP, the sheath potential is linearly controlled at almost a 1 : 1 ratio by the accelerator voltage. If the NEP parameters cannot damp the electron beam sufficiently, leaving an excess amount of electron-beam power deposited on the floating surface, the sheath potential will collapse and become unresponsive to the accelerator voltage.

Reconstruction of Energy Surfaces from Friction Force Microscopy Measurements with the Jarzynski Equality

NASA Astrophysics Data System (ADS)

Berkovich, Ronen; Klafter, Joseph; Urbakh, Michael

Free energy is one of the most fundamental thermodynamic functions, determining relative phase stability and serving as a generating function for other thermodynamic quantities. The calculation of free energies is a challenging enterprise. In equilibrium statistical mechanics, the free energy is related to the canonical partition function. The partition function itself involves integrations over all degrees of freedom in the system and, in most cases, cannot be easily calculated directly. In 1997, Jarzynski proved a remarkable equality that allows computing the equilibrium free-energy difference between two states from the probability distribution of the nonequilibrium work done on the system to switch between the two states. The Jarzynski equality provides a powerful free-energy difference estimator from a set of irreversible experiments. This method is closely related to free-energy perturbation approach, which is also a computational technique for estimating free-energy differences. The ability to map potential profiles and topologies is of major significance to areas as diverse as biological recognition and nanoscale friction. This capability has been demonstrated for frictional studies where a force between the tip of the scanning force microscope and the surface is probed. The surface free-energy corrugation produces a detectable friction forces. Thus, friction force microscopy (FFM) should be able to discriminate between energetically different areas on the probed surface. Here, we apply the Jarzynski equality for the analysis of FFM measurements and thus obtain a variation of the free energy along a surface.

Multi-state lasing in self-assembled ring-shaped green fluorescent protein microcavities

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

Dietrich, Christof P., E-mail: cpd3@st-andrews.ac.uk; Höfling, Sven; Gather, Malte C., E-mail: mcg6@st-andrews.ac.uk

2014-12-08

We demonstrate highly efficient lasing from multiple photonic states in microcavities filled with self-assembled rings of recombinant enhanced green fluorescent protein (eGFP) in its solid state form. The lasing regime is achieved at very low excitation energies of 13 nJ and occurs from cavity modes dispersed in both energy and momentum. We attribute the momentum distribution to very efficient scattering of incident light at the surface of the eGFP rings. The distribution of lasing states in energy is induced by the large spectral width of the gain spectrum of recombinant eGFP (FWHM ≅ 25 nm)

Thermodynamic properties of water solvating biomolecular surfaces

NASA Astrophysics Data System (ADS)

Heyden, Matthias

Changes in the potential energy and entropy of water molecules hydrating biomolecular interfaces play a significant role for biomolecular solubility and association. Free energy perturbation and thermodynamic integration methods allow calculations of free energy differences between two states from simulations. However, these methods are computationally demanding and do not provide insights into individual thermodynamic contributions, i.e. changes in the solvent energy or entropy. Here, we employ methods to spatially resolve distributions of hydration water thermodynamic properties in the vicinity of biomolecular surfaces. This allows direct insights into thermodynamic signatures of the hydration of hydrophobic and hydrophilic solvent accessible sites of proteins and small molecules and comparisons to ideal model surfaces. We correlate dynamic properties of hydration water molecules, i.e. translational and rotational mobility, to their thermodynamics. The latter can be used as a guide to extract thermodynamic information from experimental measurements of site-resolved water dynamics. Further, we study energy-entropy compensations of water at different hydration sites of biomolecular surfaces. This work is supported by the Cluster of Excellence RESOLV (EXC 1069) funded by the Deutsche Forschungsgemeinschaft.

WEB-DHM: A distributed biosphere hydrological model developed by coupling a simple biosphere scheme with a hillslope hydrological model

USDA-ARS?s Scientific Manuscript database

The coupling of land surface models and hydrological models potentially improves the land surface representation, benefiting both the streamflow prediction capabilities as well as providing improved estimates of water and energy fluxes into the atmosphere. In this study, the simple biosphere model 2...

Electron-beam-induced potentials in semiconductors: calculation and measurement with an SEM/SPM hybrid system

NASA Astrophysics Data System (ADS)

Thomas, Ch; Joachimsthaler, I.; Heiderhoff, R.; Balk, L. J.

2004-10-01

In this work electron-beam-induced potentials are analysed theoretically and experimentally for semiconductors. A theoretical model is developed to describe the surface potential distribution produced by an electron beam. The distribution of generated carriers is calculated using semiconductor equations. This distribution causes a local change in surface potential, which is derived with the help of quasi-Fermi energies. The potential distribution is simulated using the model developed and measured with a scanning probe microscope (SPM) built inside a scanning electron microscope (SEM), for different samples, for different beam excitations and for different cantilever voltages of SPM. In the end, some fields of application are shown where material properties can be determined using an SEM/SPM hybrid system.

Reduction of spatial distribution of risk factors for transportation of contaminants released by coal mining activities.

PubMed

Karan, Shivesh Kishore; Samadder, Sukha Ranjan

2016-09-15

It is reported that water-energy nexus composes two of the biggest development and human health challenges. In the present study we presented a Risk Potential Index (RPI) model which encapsulates Source, Vector (Transport), and Target risks for forecasting surface water contamination. The main aim of the model is to identify critical surface water risk zones for an open cast mining environment, taking Jharia Coalfield, India as the study area. The model also helps in feasible sampling design. Based on spatial analysis various risk zones were successfully delineated. Monthly RPI distribution revealed that the risk of surface water contamination was highest during the monsoon months. Surface water samples were analysed to validate the model. A GIS based alternative management option was proposed to reduce surface water contamination risk and observed 96% and 86% decrease in the spatial distribution of very high risk areas for the months June and July respectively. Copyright © 2016 Elsevier Ltd. All rights reserved.

X-ray Reflectivity Characterization of Ion Distribution at Biomimetic Membrane Surfaces

NASA Astrophysics Data System (ADS)

Krüger, Peter; Pittler, Jens; Vaknin, David; Lösche, Mathias

2003-03-01

Ions at cell membrane surfaces may control the function and conformation of nearby biomolecules, thus playing an important role in inter- and intracellular transport as well as in biorecognition processes. Moreover, charge patterns at membrane surfaces may direct the growth of inorganic crystals in biomineralization. Langmuir monolayers are widely employed as model systems for studying charge distribution and growth processes at the organic/inorganic interface. We present a novel x-ray reflectivity technique that provides detailed information on ion distribution at biomembrane surfaces by using monochromatic x-rays at various energies at and away from the ion x-ray absorption edges. As a model, the interaction of Ba^2+ with DMPA^- (dimyristoyl phosphatidic acid) monolayers at the aqueous surface was studied. We find an unexpectedly large concentration of the cations near the interface where they form a Stern layer of bound ions. These studies have been complemented with conventional x-ray reflectivity measurements and extended to other anionic lipid species (DMPS, DMPG) and cations (Ca^2+).

A lattice Boltzmann simulation of coalescence-induced droplet jumping on superhydrophobic surfaces with randomly distributed structures

NASA Astrophysics Data System (ADS)

Zhang, Li-Zhi; Yuan, Wu-Zhi

2018-04-01

The motion of coalescence-induced condensate droplets on superhydrophobic surface (SHS) has attracted increasing attention in energy-related applications. Previous researches were focused on regularly rough surfaces. Here a new approach, a mesoscale lattice Boltzmann method (LBM), is proposed and used to model the dynamic behavior of coalescence-induced droplet jumping on SHS with randomly distributed rough structures. A Fast Fourier Transformation (FFT) method is used to generate non-Gaussian randomly distributed rough surfaces with the skewness (Sk), kurtosis (K) and root mean square (Rq) obtained from real surfaces. Three typical spreading states of coalesced droplets are observed through LBM modeling on various rough surfaces, which are found to significantly influence the jumping ability of coalesced droplet. The coalesced droplets spreading in Cassie state or in composite state will jump off the rough surfaces, while the ones spreading in Wenzel state would eventually remain on the rough surfaces. It is demonstrated that the rough surfaces with smaller Sks, larger Rqs and a K at 3.0 are beneficial to coalescence-induced droplet jumping. The new approach gives more detailed insights into the design of SHS.

Modeling Coupled Movement of Water, Vapor, and Energy in Soils and at the Soil-Atmosphere Interface Using HYDRUS

NASA Astrophysics Data System (ADS)

Simunek, Jiri; Brunetti, Giuseppe; Saito, Hirotaka; Bristow, Keith

2017-04-01

Mass and energy fluxes in the subsurface are closely coupled and cannot be evaluated without considering their mutual interactions. However, only a few numerical models consider coupled water, vapor and energy transport in both the subsurface and at the soil-atmosphere interface. While hydrological and thermal processes in the subsurface are commonly implemented in existing models, which often consider both isothermally and thermally induced water and vapor flow, the interactions at the soil-atmosphere interface are often simplified, and the effects of slope inclination, slope azimuth, variable surface albedo and plant shading on incoming radiation and spatially variable surface mass and energy balance, and consequently on soil moisture and temperature distributions, are rarely considered. In this presentation we discuss these missing elements and our attempts to implement them into the HYDRUS model. We demonstrate implications of some of these interactions and their impact on the spatial distributions of soil temperature and water content, and their effect on soil evaporation. Additionally, we will demonstrate the use of the HYDRUS model to simulate processes relevant to the ground source heat pump systems.

Dynamics and Novel Mechanisms of SN2 Reactions on ab Initio Analytical Potential Energy Surfaces.

PubMed

Szabó, István; Czakó, Gábor

2017-11-30

We describe a novel theoretical approach to the bimolecular nucleophilic substitution (S N 2) reactions that is based on analytical potential energy surfaces (PESs) obtained by fitting a few tens of thousands high-level ab initio energy points. These PESs allow computing millions of quasi-classical trajectories thereby providing unprecedented statistical accuracy for S N 2 reactions, as well as performing high-dimensional quantum dynamics computations. We developed full-dimensional ab initio PESs for the F - + CH 3 Y [Y = F, Cl, I] systems, which describe the direct and indirect, complex-forming Walden-inversion, the frontside attack, and the new double-inversion pathways as well as the proton-transfer channels. Reaction dynamics simulations on the new PESs revealed (a) a novel double-inversion S N 2 mechanism, (b) frontside complex formation, (c) the dynamics of proton transfer, (d) vibrational and rotational mode specificity, (e) mode-specific product vibrational distributions, (f) agreement between classical and quantum dynamics, (g) good agreement with measured scattering angle and product internal energy distributions, and (h) significant leaving group effect in accord with experiments.

Energy transfer from a pulsed thermal source to He II below 0.3 K.

NASA Technical Reports Server (NTRS)

Pfeifer, C. D.; Luszczynski, K.

1973-01-01

Results of measurements of the angular distribution of the energy flux radiated from a pulsed heater immersed in He II at low temperatures (around 230 mK). It is shown that the energy transfer from a pulsed carbon heater at a relatively high temperature to ambient liquid helium maintained at low temperature cannot be adequately described by the phonon-coupling models. The experimental data on the velocity and angular distribution of the energy flux radiated from the plane of the heater indicate that the energy from the heater is transferred to a layer of hot helium adjacent to the surface of the heater and that this layer acts as the effective source of excitations radiated into the ambient liquid helium. The extent and shape of this source depend on the total energy flux produced by the heater.

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

Galati, Elizabeth; Tebbe, Moritz; Querejeta-Fernández, Ana

Chemically and topographically patterned nanoparticles (NPs) with dimensions on the order of tens of nanometers have a diverse range of applications and are a valuable system for fundamental research. Recently, thermodynamically controlled segregation of a smooth layer of polymer ligands into pinned micelles (patches) offered an approach to nanopatterning of polymer-functionalized NPs. Control of the patch number, size, and spatial distribution on the surface of spherical NPs has been achieved, however, the role of NP shape remained elusive. Here, we report the role of NP shape, namely, the effect of the local surface curvature, on polymer segregation into surface patches.more » For polymer-functionalized metal nanocubes, we show experimentally and theoretically that the patches form preferentially on the high-curvature regions such as vertices and edges. An in situ transformation of the nanocubes into nanospheres leads to the change in the number and distribution of patches; a process that is dominated by the balance between the surface energy and the stretching energy of the polymer ligands. The experimental and theoretical results presented in this work are applicable to surface patterning of polymer-capped NPs with different shapes, which then enables the exploration of patch-directed self-assembly, as colloidal surfactants, and as templates for the synthesis of hybrid nanomaterials.« less

Investigations on the Influence of Parameters During Electron Beam Surface Hardening Using the Flash Technique

NASA Astrophysics Data System (ADS)

Grafe, S.; Hengst, P.; Buchwalder, A.; Zenker, R.

2018-06-01

The electron beam hardening (EBH) process is one of today’s most innovative industrial technologies. Due to the almost inertia-free deflection of the EB (up to 100 kHz), the energy transfer function can be adapted locally to the component geometry and/or loading conditions. The current state-of-the-art technology is that of EBH with continuous workpiece feed. Due to the large range of parameters, the potentials and limitations of EBH using the flash technique (without workpiece feed) have not been investigated sufficiently to date. The aim of this research was to generate surface isothermal energy transfer within the flash field. This paper examines the effects of selected process parameters on the EBH surface layer microstructure and the properties achieved when treating hardened and tempered C45E steel. When using constant point distribution within the flash field and a constant beam current, surface isothermal energy input was not generated. However, by increasing the deflection frequency, point density and beam current, a more homogeneous EBH surface layer microstructure could be achieved, along with higher surface hardness and greater surface hardening depths. Furthermore, using temperature-controlled power regulation, surface isothermal energy transfer could be realised over a larger area in the centre of the sample.

A spatially resolved retarding field energy analyzer design suitable for uniformity analysis across the surface of a semiconductor wafer

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

Sharma, S., E-mail: shailesh.sharma6@mail.dcu.ie; National Centre for Plasma Science and Technology, Dublin City University, Glasnevin, Dublin 9; Gahan, D., E-mail: david.gahan@impedans.com

2014-04-15

A novel retarding field energy analyzer design capable of measuring the spatial uniformity of the ion energy and ion flux across the surface of a semiconductor wafer is presented. The design consists of 13 individual, compact-sized, analyzers, all of which are multiplexed and controlled by a single acquisition unit. The analyzers were tested to have less than 2% variability from unit to unit due to tight manufacturing tolerances. The main sensor assembly consists of a 300 mm disk to mimic a semiconductor wafer and the plasma sampling orifices of each sensor are flush with disk surface. This device is placedmore » directly on top of the rf biased electrode, at the wafer location, in an industrial capacitively coupled plasma reactor without the need for any modification to the electrode structure. The ion energy distribution, average ion energy, and average ion flux were measured at the 13 locations over the surface of the powered electrode to determine the degree of spatial nonuniformity. The ion energy and ion flux are shown to vary by approximately 20% and 5%, respectively, across the surface of the electrode for the range of conditions investigated in this study.« less

Quantifying Factors Affecting Optical Turbulence Propagation Using a Controlled Towed Vehicle From an Aircraft

DTIC Science & Technology

2017-12-01

12a. DISTRIBUTION / AVAILABILITY STATEMENT Approved for public release. Distribution is unlimited. 12b. DISTRIBUTION CODE A 13. ABSTRACT...maximum 200 words) High Energy Laser (HEL) systems are advantageous for their precision against small surface targets, lethality, and ability to...illustrated using individual examples as well as all available data. 14. SUBJECT TERMS Scintillation, Cn2, Controlled Towed Vehicle (CTV), CASPER-East

Ejecta Particle Size Distributions for Shock Loaded Sn And Al Targets

DTIC Science & Technology

1999-06-01

respectively. For the first time, particle distributions that results from microjet production will be presented. Results from these experiments will...performed. For the first time, particle size distributions that result from microjet production will be presented. The energy in the microjets will...the metal to break up as a shock wave moves through the material. The figure also shows that if there are surface finish variations, microjets will

Experimental study of the impact of large-scale wind farms on land-atmosphere exchanges

NASA Astrophysics Data System (ADS)

Zhang, wei; Markfort, Corey; Porté-Agel, Fernando

2013-04-01

Wind energy is one of the fastest growing sources of renewable energy world-wide, and it is expected that many more large-scale wind farms will be built and cover a significant portion of land and ocean surfaces. By extracting kinetic energy from the atmospheric boundary layer and converting it to electricity, wind farms may affect the transport of momentum, heat, moisture and trace gases (e.g. CO2) between the atmosphere and the land surface locally and globally. Understanding wind farm-atmosphere interactions and subsequent environmental impacts are complicated by the effects of turbine array configuration, wind farm size, land-surface characteristics and atmospheric thermal stability. In particular, surface scalar flux is influenced by wind farms and needs to be appropriately parameterized in meso-scale and/or high-resolution numerical models. Wind-tunnel experiments of model wind farms with perfectly aligned and staggered configurations, having the same turbine distribution density, were conducted in a neutral turbulent boundary layer with a surface heat source. Turbulent flow and fluxes over and through the wind farm were measured using a custom x-wire/cold-wire anemometer; and surface scalar flux was measured with an array of surface-mounted heat flux sensors within the quasi-developed flow regime. Although the overall surface heat flux change produced by the wind farms was found to be small, with a net reduction of 4% for the staggered wind farm and nearly zero for the aligned wind farm, the highly heterogeneous spatial distribution of the surface heat flux, dependent on wind farm layout, is significant. The difference between the minimum and maximum surface heat fluxes could be up to 12% and 7% in aligned and staggered wind farms, respectively. This finding is important for planning intensive agriculture practices and optimizing agricultural land use with regard to wind energy project development. The well-controlled wind-tunnel experiments presented here also provide a first comprehensive dataset on turbulent flow and scalar transport in wind farms, which can be further used to develop and validate new parameterizations for surface scalar fluxes in numerical models.

Plasma interaction with emmissive surface with Debye-scale grooves

NASA Astrophysics Data System (ADS)

Schweigert, Irina; Burton, Thomas S.; Thompson, Gregory B.; Langendorf, Samuel; Walker, Mitchell L. R.; Keidar, Michael

2018-04-01

The sheath development over emissive grooved surface in dc discharge plasma controlled by an electron beam is studied in the experiment and in 2D kinetic simulations. Grooved hexagonal boron nitride surfaces with different aspect ratios, designed to mimic the erosion channels, were exposed to an argon plasma. The characteristic size of the grooves (1 mm and 5 mm) is about of the Debye length. The secondary electrons emission from the grooved surfaces is provided by the bombardment with energetic electrons originated from the heated powered cathode. The transition between a developed and a collapsed sheaths near emissive surface takes place with an increase of the beam electron energy. For grooved emissive surfaces, the sheath transition happens at essentially higher voltage compared to the planar one. This phenomenon is analyzed in the terms of the electron energy distribution function.

Quantum State-Resolved Collision Dynamics of Nitric Oxide at Ionic Liquid and Molten Metal Surfaces

NASA Astrophysics Data System (ADS)

Zutz, Amelia Marie

Detailed molecular scale interactions at the gas-liquid interface are explored with quantum state-to-state resolved scattering of a jet-cooled beam of NO(2pi1/2; N = 0) from ionic liquid and molten metal surfaces. The scattered distributions are probed via laser-induced fluorescence methods, which yield rotational and spin-orbit state populations that elucidate the dynamics of energy transfer at the gas-liquid interface. These collision dynamics are explored as a function of incident collision energy, surface temperature, scattering angle, and liquid identity, all of which are found to substantially affect the degree of rotational, electronic and vibrational excitation of NO via collisions at the liquid surface. Rotational distributions observed reveal two distinct scattering pathways, (i) molecules that trap, thermalize and eventually desorb from the surface (trapping-desorption, TD), and (ii) those that undergo prompt recoil (impulsive scattering, IS) prior to complete equilibration with the liquid surface. Thermally desorbing NO molecules are found to have rotational temperatures close to, but slightly cooler than the surface temperature, indicative of rotational dependent sticking probabilities on liquid surfaces. Nitric oxide is a radical with multiple low-lying electronic states that serves as an ideal candidate for exploring nonadiabatic state-changing collision dynamics at the gas-liquid interface, which induce significant excitation from ground (2pi1/2) to excited (2pi 3/2) spin-orbit states. Molecular beam scattering of supersonically cooled NO from hot molten metals (Ga and Au, Ts = 300 - 1400 K) is also explored, which provide preliminary evidence for vibrational excitation of NO mediated by thermally populated electron-hole pairs in the hot, conducting liquid metals. The results highlight the presence of electronically nonadiabatic effects and build toward a more complete characterization of energy transfer dynamics at gas-liquid interfaces.

Energy: A Continuing Bibliography with Indexes, May 1974

NASA Technical Reports Server (NTRS)

1974-01-01

A bibliography on energy is reported, the bibliography, Energy: A Continuing Bibliography With Indexes, contains 232 reports, journal articles, and other documents originally announced in STAR, and IAA between Jan. 1, and Mar. 31, 1974. The coverage includes regional, national and international energy systems; research and development of fuels and other sources of energy, and energy conversion, transport, transmission, distribution and storage, with special emphasis on use of hydrogen and of solar energy. Also included are methods of locating or using new energy resources. Of special interest is energy for heating, lighting, for powering aircraft, surface vehicles, or other machinery.

Charge, energy and LET spectra of high LET primary and secondary particles in CR-39 plastic nuclear track detectors of the P0006 experiment

NASA Technical Reports Server (NTRS)

Csige, I.; Frigo, L. A.; Benton, E. V.; Oda, K.

1995-01-01

We have measured the charge, energy and linear energy transfer (LET) spectra of about 800 high LET (LET(sub infinity) H2O greater than 50 keV/micron) particles in CR-39 plastic nuclear track detectors in the P0006 experiment of LDEF. Primary particles with residual range at the reference surface greater than about 2 microns and secondary particles produced in the detector material with total range greater than about 4 microns were measured. We have used a multi-etch technique and an internal calibration to identify and measure the energy of the particles at the reference surface. The LET spectrum was obtained from the charge and energy distribution of the particles.

Climate warming due to increasing atmospheric CO2 - Simulations with a multilayer coupled atmosphere-ocean seasonal energy balance model

NASA Technical Reports Server (NTRS)

Li, Peng; Chou, Ming-Dah; Arking, Albert

1987-01-01

The transient response of the climate to increasing CO2 is studied using a modified version of the multilayer energy balance model of Peng et al. (1982). The main characteristics of the model are described. Latitudinal and seasonal distributions of planetary albedo, latitude-time distributions of zonal mean temperatures, and latitudinal distributions of evaporation, water vapor transport, and snow cover generated from the model and derived from actual observations are analyzed and compared. It is observed that in response to an atmospheric doubling of CO2, the model reaches within 1/e of the equilibrium response of global mean surface temperature in 9-35 years for the probable range of vertical heat diffusivity in the ocean. For CO2 increases projected by the National Research Council (1983), the model's transient response in annually and globally averaged surface temperatures is 60-75 percent of the corresponding equilibrium response, and the disequilibrium increases with increasing heat diffusivity of the ocean.

Growth characteristics of a plane crack subjected to three-dimensional loading. [based on stress intensity factors

NASA Technical Reports Server (NTRS)

Hartranft, R. J.; Sih, G. C.

1973-01-01

The closed form expressions for the stress intensity factors due to concentrated forces applied to the surfaces of a half plane crack in an infinite body are used to generate solutions for distributed loads in this geometry. The stress intensity factors for uniformly distributed loads applied over a rectangular portion of the crack surface are given in closed form. An example of non-uniformly distributed loads which can be treated numerically is also included. In particular, combinations of normal and shear stresses on the crack which simulate the case of loading at an angle to the crack front are considered. The resulting stress intensity factors are combined with the strain energy density fracture criterion for the purpose of predicting the most likely direction of crack propagation. The critical value of the energy density factor can then be used for determining the allowable load on a specimen with a crack front not perpendicular to the tensile axis.

Distributed modeling of surface solar radiation based on aerosol optical depth and sunshine duration in China

NASA Astrophysics Data System (ADS)

Zeng, Xiaofan; Zhao, Na; Ma, Yue

2018-02-01

Surface solar radiation, as a major component of energy balance, is an important driving condition for nutrient and energy cycle in the Earth system. The spatial distribution of total solar radiation at 10 km×10 km resolution in China was simulated with Aerosol Optical Depth (AOD) data from remote sensing and observing sunshine hours data from ground meteorological stations based on Geographic Information System (GIS). The results showed that the solar radiation was significantly different in the country, and affected by both sunshine hours and AOD. Sunshine hours are higher in the Northwest than that in the Northeast, but solar radiation is lower because of the higher AOD, especially in autumn and winter. It was suggested that the calculation accuracy of solar radiation was limited if just based on sunshine hours, and AOD can be considered as the influencing factor which would help to improve the simulation accuracy of the total solar radiation and realize the solar radiation distributed simulation.

Low reflectance high power RF load

DOEpatents

Ives, R. Lawrence; Mizuhara, Yosuke M.

2016-02-02

A load for traveling microwave energy has an absorptive volume defined by cylindrical body enclosed by a first end cap and a second end cap. The first end cap has an aperture for the passage of an input waveguide with a rotating part that is coupled to a reflective mirror. The inner surfaces of the absorptive volume consist of a resistive material or are coated with a coating which absorbs a fraction of incident RF energy, and the remainder of the RF energy reflects. The angle of the reflector and end caps is selected such that reflected RF energy dissipates an increasing percentage of the remaining RF energy at each reflection, and the reflected RF energy which returns to the rotating mirror is directed to the back surface of the rotating reflector, and is not coupled to the input waveguide. Additionally, the reflector may have a surface which generates a more uniform power distribution function axially and laterally, to increase the power handling capability of the RF load. The input waveguide may be corrugated for HE11 mode input energy.

Low reflectance radio frequency load

DOEpatents

Ives, R. Lawrence; Mizuhara, Yosuke M

2014-04-01

A load for traveling microwave energy has an absorptive volume defined by cylindrical body enclosed by a first end cap and a second end cap. The first end cap has an aperture for the passage of an input waveguide with a rotating part that is coupled to a reflective mirror. The inner surfaces of the absorptive volume consist of a resistive material or are coated with a coating which absorbs a fraction of incident RF energy, and the remainder of the RF energy reflects. The angle of the reflector and end caps is selected such that reflected RF energy dissipates an increasing percentage of the remaining RF energy at each reflection, and the reflected RF energy which returns to the rotating mirror is directed to the back surface of the rotating reflector, and is not coupled to the input waveguide. Additionally, the reflector may have a surface which generates a more uniform power distribution function axially and laterally, to increase the power handling capability of the RF load. The input waveguide may be corrugated for HE11 mode input energy.

Irradiation planning for automated treatment of psoriasis with a high-power excimer laser

NASA Astrophysics Data System (ADS)

Klämpfl, Florian; Schmidt, Michael; Hagenah, Hinnerk; Görtler, Andreas; Wolfsgruber, Frank; Lampalzer, Ralf; Kaudewitz, Peter

2006-02-01

American and European statistics have shown that 1-2 per cent of the human population is affected by the skin disease psoriasis. Recent research reports promising treatment results when irradiating skin areas affected by psoriasis with high powered excimer lasers with a wavelength of 308 nm. In order to apply the necessary high energy dose without hurting healthy parts of the skin new approaches regarding the system technology must be considered. The aim of the current research project is the development of a sensor-based, automated laser treatment system for psoriasis. In this paper we present the algorithms used to cope with the diffculties of irradiating irregularly shaped areas on curved surfaces with a predefined energy level using a pulsed laser. Patients prefer the treatment to take as little time as possible. This also helps to reduce costs. Thus the distribution of laser pulses on the surface to achieve the given energy level on every point of the surface has to be calculated within a limited time frame. The remainder of the paper will describe in detail an efficient method to plan and optimize the laser pulse distribution. Towards the end, some first results will be presented.

Hydration and Thermal Expansion in Anatase Nanoparticles

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

Zhu, He; Li, Qiang; Ren, Yang

A tunable thermal expansion is reported in nanosized anatase by taking advantage of surface hydration. The coefficient of thermal expansion of 4 nm TiO2 along a-axis is negative with a hydrated surface and is positive without a hydrated surface. High-energy synchrotron X-ray pair distribution function analysis combined with ab initio calculations on the specific hydrated surface are carried out to reveal the local structure distortion that is responsible for the unusual negative thermal expansion.

Electron emission produced by photointeractions in a slab target

NASA Technical Reports Server (NTRS)

Thinger, B. E.; Dayton, J. A., Jr.

1973-01-01

The current density and energy spectrum of escaping electrons generated in a uniform plane slab target which is being irradiated by the gamma flux field of a nuclear reactor are calculated by using experimental gamma energy transfer coefficients, electron range and energy relations, and escape probability computations. The probability of escape and the average path length of escaping electrons are derived for an isotropic distribution of monoenergetic photons. The method of estimating the flux and energy distribution of electrons emerging from the surface is outlined, and a sample calculation is made for a 0.33-cm-thick tungsten target located next to the core of a nuclear reactor. The results are to be used as a guide in electron beam synthesis of reactor experiments.

Surface conversion techniques for low energy neutral atom imagers

NASA Technical Reports Server (NTRS)

Quinn, J. M.

1995-01-01

This investigation has focused on development of key technology elements for low energy neutral atom imaging. More specifically, we have investigated the conversion of low energy neutral atoms to negatively charged ions upon reflection from specially prepared surfaces. This 'surface conversion' technique appears to offer a unique capability of detecting, and thus imaging, neutral atoms at energies of 0.01 - 1 keV with high enough efficiencies to make practical its application to low energy neutral atom imaging in space. Such imaging offers the opportunity to obtain the first instantaneous global maps of macroscopic plasma features and their temporal variation. Through previous in situ plasma measurements, we have a statistical picture of large scale morphology and local measurements of dynamic processes. However, with in situ techniques it is impossible to characterize or understand many of the global plasma transport and energization processes. A series of global plasma images would greatly advance our understanding of these processes and would provide the context for interpreting previous and future in situ measurements. Fast neutral atoms, created from ions that are neutralized in collisions with exospheric neutrals, offer the means for remotely imaging plasma populations. Energy and mass analysis of these neutrals provides critical information about the source plasma distribution. The flux of neutral atoms available for imaging depends upon a convolution of the ambient plasma distribution with the charge exchange cross section for the background neutral population. Some of the highest signals are at relatively low energies (well below 1 keV). This energy range also includes some of the most important plasma populations to be imaged, for example the base of the cleft ion fountain.

Conductorlike behavior of a photoemitting dielectric surface

NASA Technical Reports Server (NTRS)

De, B. R.

1979-01-01

It has been suggested in the past that a uniformly illuminated photoemitting dielectric surface of finite extent acquires in the steady state a surface charge distribution as if the surface were conducting (i.e., the surface becomes equipotential). In this paper an analytical proof of this conductorlike behavior is given. The only restrictions are that the photoelectron emission from the surface has azimuthal symmetry and that the photosheath may be assumed to be collisionless. It is tacitly assumed that a steady state is attainable, which means that the photoelectron spectrum has a high-energy cutoff.

Photoisomerization and photodissociation dynamics of reactive free radicals

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

Bise, Ryan T.

2000-08-01

The photofragmentation pathways of chemically reactive free radicals have been examined using the technique of fast beam photofragment translational spectroscopy. Measurements of the photodissociation cross-sections, product branching ratios, product state energy distributions, and angular distributions provide insight into the excited state potential energy surfaces and nonadiabatic processes involved in the dissociation mechanisms. Photodissociation spectroscopy and dynamics of the predissociativemore » $$\\tilde{A}$$ 2A 1 and $$\\tilde{B}$$ 2A 2 states of CH 3S have been investigated. At all photon energies, CH 3 + S( 3P j), was the main reaction channel. The translational energy distributions reveal resolved structure corresponding to vibrational excitation of the CH 3 umbrella mode and the S( 3P j) fine-structure distribution from which the nature of the coupled repulsive surfaces is inferred. Dissociation rates are deduced from the photofragment angular distributions, which depend intimately on the degree of vibrational excitation in the C-S stretch. Nitrogen combustion radicals, NCN, CNN and HNCN have also been studied. For all three radicals, the elimination of molecular nitrogen is the primary reaction channel. Excitation to linear excited triplet and singlet electronic states of the NCN radical generates resolved vibrational structure of the N 2 photofragment. The relatively low fragment rotational excitation suggests dissociation via a symmetric C 2V transition state. Resolved vibrational structure of the N 2 photofragment is also observed in the photodissociation of the HNCN radical. The fragment vibrational and rotational distributions broaden with increased excitation energy. Simple dissociation models suggest that the HNCN radical isomerizes to a cyclic intermediate (c-HCNN) which then dissociates via a tight cyclic transition state. In contrast to the radicals mentioned above, resolved vibrational structure was not observed for the ICNN radical due to extensive fragment rotational excitation, suggesting that intermediate bent states are strongly coupled along the dissociation pathway. The measurements performed in this Thesis have additionally refined the heats of formation and bond dissociation energies of these radicals and have unambiguously confirmed and added to the known electronic spectroscopy.« less

Computer Modeling of High-Intensity Cs-Sputter Ion Sources

NASA Astrophysics Data System (ADS)

Brown, T. A.; Roberts, M. L.; Southon, J. R.

The grid-point mesh program NEDLab has been used to computer model the interior of the high-intensity Cs-sputter source used in routine operations at the Center for Accelerator Mass Spectrometry (CAMS), with the goal of improving negative ion output. NEDLab has several features that are important to realistic modeling of such sources. First, space-charge effects are incorporated in the calculations through an automated ion-trajectories/Poissonelectric-fields successive-iteration process. Second, space charge distributions can be averaged over successive iterations to suppress model instabilities. Third, space charge constraints on ion emission from surfaces can be incorporate under Child's Law based algorithms. Fourth, the energy of ions emitted from a surface can be randomly chosen from within a thermal energy distribution. And finally, ions can be emitted from a surface at randomized angles The results of our modeling effort indicate that significant modification of the interior geometry of the source will double Cs+ ion production from our spherical ionizer and produce a significant increase in negative ion output from the source.

Surface roughness effects on bidirectional reflectance

NASA Technical Reports Server (NTRS)

Smith, T. F.; Hering, R. G.

1972-01-01

An experimental study of surface roughness effects on bidirectional reflectance of metallic surfaces is presented. A facility capable of irradiating a sample from normal to grazing incidence and recording plane of incidence bidirectional reflectance measurements was developed. Samples consisting of glass, aluminum alloy, and stainless steel materials were selected for examination. Samples were roughened using standard grinding techniques and coated with a radiatively opaque layer of pure aluminum. Mechanical surface roughness parameters, rms heights and rms slopes, evaluated from digitized surface profile measurements are less than 1.0 micrometers and 0.28, respectively. Rough surface specular, bidirectional, and directional reflectance measurements for selected values of polar angle of incidence and wavelength of incident energy within the spectral range of 1 to 14 micrometers are reported. The Beckmann bidirectional reflectance model is compared with reflectance measurements to establish its usefulness in describing the magnitude and spatial distribution of energy reflected from rough surfaces.

Boltzmann distribution in a nonequilibrium steady state: measuring local potential by granular Brownian particles.

PubMed

To, Kiwing

2014-06-01

We investigate experimentally the steady state motion of a millimeter-sized granular polyhedral object on vertically vibrating platforms of flat, conical, and parabolic surfaces. We find that the position distribution of the granular object is related to the shape of the platform, just like that of a Brownian particle trapped in a potential at equilibrium, even though the granular object is intrinsically not at equilibrium due to inelastic collisions with the platform. From the collision dynamics, we derive the Langevin equation which describes the motion of the object under an effective potential that equals the gravitational potential along the platform surface. The potential energy is found to agree with the equilibrium equipartition theorem while the kinetic energy does not. Furthermore, the granular temperature is found to be higher than the effective temperature associated with the average potential energy, suggesting the presence of heat transfer from the kinetic part to the potential part of the granular object.

Boltzmann distribution in a nonequilibrium steady state: Measuring local potential by granular Brownian particles

NASA Astrophysics Data System (ADS)

To, Kiwing

2014-06-01

We investigate experimentally the steady state motion of a millimeter-sized granular polyhedral object on vertically vibrating platforms of flat, conical, and parabolic surfaces. We find that the position distribution of the granular object is related to the shape of the platform, just like that of a Brownian particle trapped in a potential at equilibrium, even though the granular object is intrinsically not at equilibrium due to inelastic collisions with the platform. From the collision dynamics, we derive the Langevin equation which describes the motion of the object under an effective potential that equals the gravitational potential along the platform surface. The potential energy is found to agree with the equilibrium equipartition theorem while the kinetic energy does not. Furthermore, the granular temperature is found to be higher than the effective temperature associated with the average potential energy, suggesting the presence of heat transfer from the kinetic part to the potential part of the granular object.

Radon detection in conical diffusion chambers: Monte Carlo calculations and experiment

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

Rickards, J.; Golzarri, J. I.; Espinosa, G., E-mail: espinosa@fisica.unam.mx

2015-07-23

The operation of radon detection diffusion chambers of truncated conical shape was studied using Monte Carlo calculations. The efficiency was studied for alpha particles generated randomly in the volume of the chamber, and progeny generated randomly on the interior surface, which reach track detectors placed in different positions within the chamber. Incidence angular distributions, incidence energy spectra and path length distributions are calculated. Cases studied include different positions of the detector within the chamber, varying atmospheric pressure, and introducing a cutoff incidence angle and energy.

Metal segregation in hierarchically structured cathode materials for high-energy lithium batteries

DOE PAGES

Lin, Feng; Xin, Huolin L.; Nordlund, Dennis; ...

2016-01-11

Controlling surface and interfacial properties of battery materials is key to improving performance in rechargeable Li-ion devices. Surface reconstruction from a layered to a rock salt structure in metal oxide cathode materials is commonly observed and results in poor high-voltage cycling performance, impeding attempts to improve energy density. Hierarchically structured LiNi 0.4Mn 0.4Co 0.2O 2 (NMC-442) spherical powders, made by spray pyrolysis, exhibit local elemental distribution gradients that deviate from the global NMC-442 composition; specifically, they are Ni-rich and Mn-poor at particle surfaces. These materials demonstrate improved Coulombic efficiencies, discharge capacities, and high-voltage capacity retention in lithium half-cell configurations. Themore » subject powders show superior resistance against surface reconstruction due to the tailored surface chemistry, compared to conventional NMC-442 materials. This paves the way towards the development of a new generation of robust and stable high-energy NMC cathodes for Li-ion batteries.« less

Cellular dosimetry calculations for Strontium-90 using Monte Carlo code PENELOPE.

PubMed

Hocine, Nora; Farlay, Delphine; Boivin, Georges; Franck, Didier; Agarande, Michelle

2014-11-01

To improve risk assessments associated with chronic exposure to Strontium-90 (Sr-90), for both the environment and human health, it is necessary to know the energy distribution in specific cells or tissue. Monte Carlo (MC) simulation codes are extremely useful tools for calculating deposition energy. The present work was focused on the validation of the MC code PENetration and Energy LOss of Positrons and Electrons (PENELOPE) and the assessment of dose distribution to bone marrow cells from punctual Sr-90 source localized within the cortical bone part. S-values (absorbed dose per unit cumulated activity) calculations using Monte Carlo simulations were performed by using PENELOPE and Monte Carlo N-Particle eXtended (MCNPX). Cytoplasm, nucleus, cell surface, mouse femur bone and Sr-90 radiation source were simulated. Cells are assumed to be spherical with the radii of the cell and cell nucleus ranging from 2-10 μm. The Sr-90 source is assumed to be uniformly distributed in cell nucleus, cytoplasm and cell surface. The comparison of S-values calculated with PENELOPE to MCNPX results and the Medical Internal Radiation Dose (MIRD) values agreed very well since the relative deviations were less than 4.5%. The dose distribution to mouse bone marrow cells showed that the cells localized near the cortical part received the maximum dose. The MC code PENELOPE may prove useful for cellular dosimetry involving radiation transport through materials other than water, or for complex distributions of radionuclides and geometries.

Ab initio Potential-Energy Surfaces and Electron-Spin-Exchange Cross Sections for H-O2 Interactions

NASA Technical Reports Server (NTRS)

Stallcop, James R.; Partridge, Harry; Levin, Eugene

1996-01-01

Accurate quartet- and doublet-state potential-energy surfaces for the interaction of a hydrogen atom and an oxygen molecule in their ground states have been determined from an ab initio calculation using large-basis sets and the internally contracted multireference configuration interaction method. These potential surfaces have been used to calculate the H-O2 electron-spin-exchange cross section; the square root of the cross section (in a(sub 0)), not taking into account inelastic effects, can be obtained approximately from the expressions 2.390E(sup -1/6) and 5.266-0.708 log10(E) at low and high collision energies E (in E(sub h)), respectively. These functional forms, as well as the oscillatory structure of the cross section found at high energies, are expected from the nature of the interaction energy. The mean cross section (the cross section averaged over a Maxwellian velocity distribution) agrees reasonably well with the results of measurements.

Sealing Penetrating Eye Injuries Using Photo-activated Bonding

DTIC Science & Technology

2013-09-01

block this light from reaching the iris. The human iris contains melanin in the stromal layer and in a pigmented epithelial layer on the...posterior surface. When the melanin absorbs green light, the light (electromagnetic) energy is converted into thermal energy. If the rate of light energy...varies the standard is not clear. The distribution and amount of melanin and vasculature in the iris differs from that of the retina; consequently

The Effects of Fine-scale Soil Moisture and Canopy Heterogeneities on Energy and Soil Water Fluxes in a Temperate Mixed Deciduous Forest

NASA Astrophysics Data System (ADS)

He, L.; Ivanov, V. Y.; Bohrer, G.; Maurer, K.; Vogel, C. S.; Moghaddam, M.

2011-12-01

Vegetation is heterogeneous at different scales, influencing spatially variable energy and water exchanges between land-surface and atmosphere. Current land surface parameterizations of large-scale models consider spatial variability at a scale of a few kilometers and treat vegetation cover as aggregated patches with uniform properties. However, the coupling mechanisms between fine-scale soil moisture, vegetation, and energy fluxes such as evapotranspiration are strongly nonlinear; the aggregation of surface variations may produce biased energy fluxes. This study aims to improve the understanding of the scale impact in atmosphere-biosphere-hydrosphere interactions, which affects predictive capabilities of land surface models. The study uses a high-resolution, physically-based ecohydrological model tRIBS + VEGGIE as a data integration tool to upscale the heterogeneity of canopy distribution resolved at a few meters to the watershed scale. The study was carried out for a spatially heterogeneous, temperate mixed forest environment of Northern Michigan located near the University of Michigan Biological Station (UMBS). Energy and soil water dynamics were simulated at the tree-canopy resolution in the horizontal plane for a small domain (~2 sq. km) located within a footprint of the AmeriFlux tower. A variety of observational data were used to constrain and confirm the model, including a 3-m profile continuous soil moisture dataset and energy flux data (measured at the AmeriFlux tower footprint). A scenario with a spatially uniform canopy, corresponding to the commonly used 'big-leaf' scheme in land surface parameterizations was used to infer the effects of coarse-scale averaging. To gain insights on how heterogeneous canopy and soil moisture interact and contribute to the domain-averaged transpiration, several scenarios of tree-scale leaf area and soil moisture spatial variability were designed. Specifically, for the same mean states, the scenarios of variability of canopy biomass account for the spatial distribution of photosynthesis (and thus the stomatal resistance), the aerodynamic and leaf boundary layer resistances as well as the differential radiation forcing due to tall tree exposure and lateral shading of short trees. The numerical experiments show that by transpiring spatially varying amounts of water, heterogeneous canopies adjust the spatial soil water state to the scaled inverse of the canopy biomass regardless of the initial moisture state. Such a spatial distribution can be further wiped out because of the differential water stress. The aggregation of canopy-scale atmosphere-biosphere-hydrosphere interactions demonstrates non-linear relationship between soil moisture and evapotranspiration, influencing domain-averaged energy fluxes.

Microdosimetric investigation of the spectra from YAYOI by use of the Monte Carlo code PHITS.

PubMed

Nakao, Minoru; Baba, Hiromi; Oishi, Ayumu; Onizuka, Yoshihiko

2010-07-01

The purpose of this study was to obtain the neutron energy spectrum on the surface of the moderator of the Tokyo University reactor YAYOI and to investigate the origins of peaks observed in the neutron energy spectrum by use of the Monte Carlo Code PHITS for evaluating biological studies. The moderator system was modeled with the use of details from an article that reported a calculation result and a measurement result for a neutron spectrum on the surface of the moderator of the reactor. Our calculation results with PHITS were compared to those obtained with the discrete ordinate code ANISN described in the article. In addition, the changes in the neutron spectrum at the boundaries of materials in the moderator system were examined with PHITS. Also, microdosimetric energy distributions of secondary charged particles from neutron recoil or reaction were calculated by use of PHITS and compared with a microdosimetric experiment. Our calculations of the neutron energy spectrum with PHITS showed good agreement with the results of ANISN in terms of the energy and structure of the peaks. However, the microdosimetric dose distribution spectrum with PHITS showed a remarkable discrepancy with the experimental one. The experimental spectrum could not be explained by PHITS when we used neutron beams of two mono-energies.

Quasiclassical trajectory studies of the O(3P) + CX4(vk = 0, 1) → OXv + CX3(n1n2n3n4) [X = H and D] reactions on an ab initio potential energy surface.

PubMed

Czakó, Gábor; Liu, Rui; Yang, Minghui; Bowman, Joel M; Guo, Hua

2013-08-01

We report quasiclassical trajectory calculations of the integral and differential cross sections and the mode-specific product state distributions for the "central-barrier" O((3)P) + CH4/CD4(vk = 0, 1) [k = 1, 2, 3, 4] reactions using a full-dimensional ab initio potential energy surface. The mode-specific vibrational distributions for the polyatomic methyl products are obtained by doing a normal-mode analysis in the Eckart frame, followed by standard histogram binning (HB) and energy-based Gaussian binning (1GB). The reactant bending excitations slightly enhance the reactivity, whereas stretching excitations activate the reaction more efficiently. None of the reactant vibrational excitations is as efficient as an equivalent amount of translational energy to promote the reactions. The excitation functions without product zero-point energy (ZPE) constraint are in good agreement with previous 8-dimensional quantum mechanical (QM) results for the ground-state and stretching-excited O + CH4 reactions, whereas for the bending-excited reactions the soft ZPE constraint, which is applied to the sum of the product vibrational energies, provides better agreement with the QM cross sections. All angular distributions show the dominance of backward scattering indicating a direct rebound mechanism, in agreement with experiment. The title reactions produce mainly OH/OD(v = 0) products for all the initial states. HB significantly overestimates the populations of OH/OD(v = 1), especially in the energetic threshold regions, whereas 1GB provides physically correct results. The CH3/CD3 vibrational distributions show dominant populations for ground (v = 0), umbrella-excited (v2 = 1, 2), in-plane-bending-excited (v4 = 1), and v2 + v4 methyl product states. Neither translational energy nor reactant vibrational excitation transfers significantly into product vibrations.

Energy. A continuing bibliography with indexes, issue 18

NASA Technical Reports Server (NTRS)

1978-01-01

This issue of Energy lists 1038 reports, journal articles, and other documents announced between April 1, 1978 and June 30, 1978 in Scientific and Technical Aerospace Reports (STAR) or in International Aerospace Abstracts (IAA). The coverage includes regional, national and international energy systems; research and development on fuels and other sources of energy; energy conversion, transport, transmission, distribution and storage, with special emphasis on use of hydrogen and of solar energy. Also included are methods of locating or using new energy resources. Of special interest is energy for heating, lighting, for powering aircraft, surface vehicles, or other machinery.

Effects of front-surface target structures on properties of relativistic laser-plasma electrons.

PubMed

Jiang, S; Krygier, A G; Schumacher, D W; Akli, K U; Freeman, R R

2014-01-01

We report the results of a study of the role of prescribed geometrical structures on the front of a target in determining the energy and spatial distribution of relativistic laser-plasma electrons. Our three-dimensional particle-in-cell simulation studies apply to short-pulse, high-intensity laser pulses, and indicate that a judicious choice of target front-surface geometry provides the realistic possibility of greatly enhancing the yield of high-energy electrons while simultaneously confining the emission to narrow (<5°) angular cones.

Remote Sensing of Icy Galilean Moon Surface and Atmospheric Composition Using Low Energy (1 eV-4 keV) Neutral Atom Imaging

NASA Technical Reports Server (NTRS)

Collier, M. R.; Sittler, E.; Chornay, D.; Cooper, J. F.; Coplan, M.; Johnson, R. E.

2004-01-01

We describe a low energy neutral atom imager suitable for composition measurements Europa and other icy Galilean moons in the Jovian magnetosphere. This instrument employs conversion surface technology and is sensitive to either neutrals converted to negative ions, neutrals converted to positive ions and the positive ions themselves depending on the power supply. On a mission such as the Jupiter Icy Moons Orbiter (JIMO), two back-to-back sensors would be flown with separate power supplies fitted to the neutral atom and iodneutral atom sides. This will allow both remote imaging of 1 eV < E < 4 keV neutrals from icy moon surfaces and atmospheres, and in situ measurements of ions at similar energies in the moon ionospheres and Jovian magnetospheric plasma. The instrument provides composition measurements of the neutrals and ions that enter the spectrometer with a mass resolution dependent on the time-of-flight subsystem and capable of resolving molecules. The lower energy neutrals, up to tens of eV, arise from atoms and molecules sputtered off the moon surfaces and out of the moon atmospheres by impacts of more energetic (keV to MeV) ions from the magnetosphere. Direct Simulation Monte Carlo (DSMC) models are used to convert measured neutral abundances to compositional distributions of primary and trace species in the sputtered surfaces and atmospheres. The escaping neutrals can also be detected as ions after photo- or plasma-ionization and pickup. Higher energy, keV neutrals come from charge exchange of magnetospheric ions in the moon atmospheres and provide information on atmospheric structure. At the jovicentric orbits of the icy moons the presence of toroidal gas clouds, as detected at Europa's orbit, provide M e r opportunities to analyze both the composition of neutrals and ions originating from the moon surfaces, and the characteristics of magnetospheric ions interacting with neutral cloud material. Charge exchange of low energy ions near the moons, and directional distributions of the resultant neutrals, allow indirect global mapping of magnetic field structures around the moons. Temporal variation of the magnetic structures can be linked to induced magnetic fields associated with subsurface oceans.

[Study on Hollow Brick Wall's Surface Temperature with Infrared Thermal Imaging Method].

PubMed

Tang, Ming-fang; Yin, Yi-hua

2015-05-01

To address the characteristic of uneven surface temperature of hollow brick wall, the present research adopts soft wares of both ThermaCAM P20 and ThermaCAM Reporter to test the application of infrared thermal image technique in measuring surface temperature of hollow brick wall, and further analyzes the thermal characteristics of hollow brick wall, and building material's impact on surface temperature distribution including hollow brick, masonry mortar, and so on. The research selects the construction site of a three-story-high residential, carries out the heat transfer experiment, and further examines the exterior wall constructed by 3 different hollow bricks including sintering shale hollow brick, masonry mortar and brick masonry. Infrared thermal image maps are collected, including 3 kinds of sintering shale hollow brick walls under indoor heating in winter; and temperature data of wall surface, and uniformity and frequency distribution are also collected for comparative analysis between 2 hollow bricks and 2 kinds of mortar masonry. The results show that improving heat preservation of hollow brick aid masonry mortar can effectively improve inner wall surface temperature and indoor thermal environment; non-uniformity of surface temperature decreases from 0. 6 to 0. 4 °C , and surface temperature frequency distribution changes from the asymmetric distribution into a normal distribution under the condition that energy-saving sintering shale hollow brick wall is constructed by thermal mortar replacing cement mortar masonry; frequency of average temperature increases as uniformity of surface temperature increases. This research provides a certain basis for promotion and optimization of hollow brick wall's thermal function.

Spin morphologies and heat dissipation in spherical assemblies of magnetic nanoparticles

NASA Astrophysics Data System (ADS)

Anand, Manish; Carrey, Julian; Banerjee, Varsha

2016-09-01

Aggregates of magnetic nanoparticles (MNPs) exhibit unusual properties due to the interplay of small system size and long-range dipole-dipole interactions. Using the micromagnetic simulation software oommf, we study the spin morphologies and heat dissipation in micron-size spherical assemblies of MNPs. In particular, we examine the sensitivity of these properties to the dipolar strength, manipulated by the interparticle separation. As oommf is not designed for such a study, we have incorporated a novel scaling protocol for this purpose. We believe that it is essential for all studies where volume fractions are varied. Our main results are as follows: (i) Dense assemblies exhibit strong dipolar effects which yield local magnetic order in the core but not on the surface, where moments are randomly oriented. (ii) The probability distribution of ground-state energy exhibits a long high-energy tail for surface spins in contrast to small tails for the core spins. Consequently, there is a wide variation in the energy of surface spins but not the core spins. (iii) There is strong correlation between ground-state energy and heating properties on application of an oscillating magnetic field h (t ) =hocos2 π f t : the particles in the core heat uniformly, while those on the surface exhibit a wide range from cold to intensely hot. (iv) Specific choices of ho and f yield characteristic spatial heat distributions, e.g., hot surface and cold core, or vice versa. (iv) For all values of ho and f that we consider, heating was maximum at a specific volume fraction. These results are especially relevant in the context of contemporary applications such as hyperthermia and chemotherapy, and also for novel materials such as smart polymer beads and superspin glasses.

Energy exchange of an alpine grassland on the northeastern Qinghai-Tibetan Plateau

NASA Astrophysics Data System (ADS)

Shang, Lunyu; Zhang, Yu; Lv, Shihua; Wang, Shaoying

2014-05-01

The seasonal variability in the surface energy exchange of an alpine grassland on the northeastern Qinghai-Tibetan Plateau was investigated using eddy covariance measurements. Based on the change of air temperature and the seasonal distribution of precipitation, a winter season and wet season were identified, which were separated by transitional periods. For each period, the surface energy exchange exhibited distinct patterns. Daily mean net radiation (Rn) was almost always positive throughout the year. Sensible heat flux (H) was almost always greater than latent heat flux (LE) during the winter season, and LE was always greater than H during the wet season. Ground heat flux (G0) was relatively low throughout the year. The annual mean net radiation was about 39% of the annual mean solar radiation (Rs). Rn was relatively low during the winter season (21% of Rs) compared to the wet season (55% of Rs), which can be explained by the difference in surface albedo and moisture condition between the two seasons. H and LE had different roles during different periods of the year. Annually, the main consumer of net radiation was LE. During the winter season, H was dominant because of the frozen soil condition and lack of precipitation. During the wet season LE was dominant due to increased temperature and sufficient rainfall coupling with vegetation development. LE was strongly controlled by Rn from June to August though surface conductance (gc) and soil water content (θv) were high. During the transitional periods, H and LE were nearly equally partitioned in the energy balance. The results also suggested that the freeze-thaw condition of soil and the seasonal distribution of precipitation had important impacts on the energy exchange in this alpine grassland.

Precipitation Modeling in Nitriding in Fe-M Binary System

NASA Astrophysics Data System (ADS)

Tomio, Yusaku; Miyamoto, Goro; Furuhara, Tadashi

2016-10-01

Precipitation of fine alloy nitrides near the specimen surface results in significant surface hardening in nitriding of alloyed steels. In this study, a simulation model of alloy nitride precipitation during nitriding is developed for Fe-M binary system based upon the Kampmann-Wagner numerical model in order to predict variations in the distribution of precipitates with depth. The model can predict the number density, average radius, and volume fraction of alloy nitrides as a function of depth from the surface and nitriding time. By a comparison with the experimental observation in a nitrided Fe-Cr alloy, it was found that the model can predict successfully the observed particle distribution from the surface into depth when appropriate solubility of CrN, interfacial energy between CrN and α, and nitrogen flux at the surface are selected.

Homogeneous near surface activity distribution by double energy activation for TLA

NASA Astrophysics Data System (ADS)

Takács, S.; Ditrói, F.; Tárkányi, F.

2007-10-01

Thin layer activation (TLA) is a versatile tool for activating thin surface layers in order to study real-time the surface loss by wear, corrosion or erosion processes of the activated parts, without disassembling or stopping running mechanical structures or equipment. The research problem is the determination of the irradiation parameters to produce point-like or large area optimal activity-depth distribution in the sample. Different activity-depth profiles can be produced depending on the type of the investigated material and the nuclear reaction used. To produce activity that is independent of the depth up to a certain depth is desirable when the material removed from the surface by wear, corrosion or erosion can be collected completely. By applying dual energy irradiation the thickness of this quasi-constant activity layer can be increased or the deviation of the activity distribution from a constant value can be minimized. In the main, parts made of metals and alloys are suitable for direct activation, but by using secondary particle implantation the wear of other materials can also be studied in a surface range a few micrometers thick. In most practical cases activation of a point-like spot (several mm2) is enough to monitor the wear, corrosion or erosion, but for special problems relatively large surfaces areas of complicated spatial geometry need to be activated uniformly. Two ways are available for fulfilling this task, (1) production of large area beam spot or scanning the beam over the surface in question from the accelerator side, or (2) a programmed 3D movement of the sample from the target side. Taking into account the large variability of tasks occurring in practice, the latter method was chosen as the routine solution in our cyclotron laboratory.

A radiometric model of an earth radiation budget radiometer optical system with diffuse-specular surfaces

NASA Technical Reports Server (NTRS)

Luther, M. R.

1981-01-01

The Earth Radiation Budget Experiment (ERBE) is to fly on NASA's Earth Radiation Budget Satellite (ERBS) and on NOAA F and NOAA G. Large spatial scale earth energy budget data will be derived primarily from measurements made by the ERBE nonscanning instrument (ERBE-NS). A description is given of a mathematical model capable of simulating the radiometric response of any of the ERBE-NS earth viewing channels. The model uses a Monte Carlo method to accurately account for directional distributions of emission and reflection from optical surfaces which are neither strictly diffuse nor strictly specular. The model computes radiation exchange factors among optical system components, and determines the distribution in the optical system of energy from an outside source. Attention is also given to an approach for implementing the model and results obtained from the implementation.

Elastic layer under axisymmetric indentation and surface energy effects

NASA Astrophysics Data System (ADS)

Intarit, Pong-in; Senjuntichai, Teerapong; Rungamornrat, Jaroon

2018-04-01

In this paper, a continuum-based approach is adopted to investigate the contact problem of an elastic layer with finite thickness and rigid base subjected to axisymmetric indentation with the consideration of surface energy effects. A complete Gurtin-Murdoch surface elasticity is employed to consider the influence of surface stresses. The indentation problem of a rigid frictionless punch with arbitrary axisymmetric profiles is formulated by employing the displacement Green's functions, derived with the aid of Hankel integral transform technique. The problem is solved by assuming the contact pressure distribution in terms of a linear combination of admissible functions and undetermined coefficients. Those coefficients are then obtained by employing a collocation technique and an efficient numerical quadrature scheme. The accuracy of proposed solution technique is verified by comparing with existing solutions for rigid indentation on an elastic half-space. Selected numerical results for the indenters with flat-ended cylindrical and paraboloidal punch profiles are presented to portray the influence of surface energy effects on elastic fields of the finite layer. It is found that the presence of surface stresses renders the layer stiffer, and the size-dependent behavior of elastic fields is observed in the present solutions. In addition, the surface energy effects become more pronounced with smaller contact area; thus, the influence of surface energy cannot be ignored in the analysis of indentation problem especially when the indenter size is very small such as in the case of nanoindentation.

Visible and Thermal Imaging of Sea Ice and Open Water from Coast Guard Arctic Domain Awareness Flights

DTIC Science & Technology

2014-09-30

dropsondes, micro- aircraft), cloud top/base heights Arctic Ocean Surface Temperature project Steele Buoy drops for SLP , SST, SSS, & surface velocity...Colón & Vancas (NIC) Drop buoys for SLP , temperature and surface velocity Waves & Fetch in the MIZ Thompson SWIFTS buoys measuring wave energy...Expendable CTD, AXCP= Air Expendable Current Profiler, SLP = Sea Level atmospheric Pressure, SST= Seas Surface Temperature, A/C= aircraft, FSD= Floe Size Distribution, SIC=Sea Ice Concentration

Ionic strength independence of charge distributions in solvation of biomolecules

NASA Astrophysics Data System (ADS)

Virtanen, J. J.; Sosnick, T. R.; Freed, K. F.

2014-12-01

Electrostatic forces enormously impact the structure, interactions, and function of biomolecules. We perform all-atom molecular dynamics simulations for 5 proteins and 5 RNAs to determine the dependence on ionic strength of the ion and water charge distributions surrounding the biomolecules, as well as the contributions of ions to the electrostatic free energy of interaction between the biomolecule and the surrounding salt solution (for a total of 40 different biomolecule/solvent combinations). Although water provides the dominant contribution to the charge density distribution and to the electrostatic potential even in 1M NaCl solutions, the contributions of water molecules and of ions to the total electrostatic interaction free energy with the solvated biomolecule are comparable. The electrostatic biomolecule/solvent interaction energies and the total charge distribution exhibit a remarkable insensitivity to salt concentrations over a huge range of salt concentrations (20 mM to 1M NaCl). The electrostatic potentials near the biomolecule's surface obtained from the MD simulations differ markedly, as expected, from the potentials predicted by continuum dielectric models, even though the total electrostatic interaction free energies are within 11% of each other.

Thermal power systems point-focusing distributed receiver technology project. Volume 1: Executive summary

NASA Technical Reports Server (NTRS)

Lucas, J.

1979-01-01

Thermal or electrical power from the sun's radiated energy through Point-Focusing Distributed Receiver Technology is the goal of this project. The energy thus produced must be technically, as well as economically, competitive with other energy sources. This project is to support the industrial development of the required technology to achieve the above stated goal. Solar energy is concentrated by either a reflecting surface or a lense to a receiver where it is transferred to a working liquid or gas. Receiver temperatures are in the 1000 - 2000 F range. Conceptual design studies are expected to identify power conversion units with a viable place in the solar energy future. Rankine and Brayton cycle engines are under investigation. This report details the Jet Propulsion Laboratory's accomplishments with point-focusing technology in Fy 1978.

A study of radiometric surface temperatures: Their fluctuations, distribution and meaning. [Voves, France

NASA Technical Reports Server (NTRS)

Perrier, A.; Itier, B.; Boissard, P. (Principal Investigator); Goillot, C.; Belluomo, P.; Valery, P.

1980-01-01

A consecutive night and day flight and measurements on the ground, were made in the region of Voves, south of Chartres. The statistical analysis of the thermal scanner data permitted the establishment of criteria for the homogeneity of surfaces. These criteria were used in defining the surface temperature values which are most representative for use in an energy balance approach to evapotranspiration (day) and heat balance (night). For a number of maize fields that airborne thermal scanner data permitted a detailed energy analysis of different fields of a same crop to be carried out. Such a detailed analysis was not necessary for a calculation of crop evapotranspiration which could be evaluated from the mean temperature of the crop surface. A differential analysis day night is of interest for enhancing the contrast between types of surfaces, as well as for a better definition of the daily energy balance. It should be stressed that, for a homogeneous region, a study such as the present one, could be carried out on a relatively small part of the total surface, as the results for a surface of 2.5 x 2 sq km were not significantly different from those obtained from a surface three times larger.

Global pattern of earthquakes and seismic energy distributions: Insights for the mechanisms of plate tectonics

NASA Astrophysics Data System (ADS)

Varga, P.; Krumm, F.; Riguzzi, F.; Doglioni, C.; Süle, B.; Wang, K.; Panza, G. F.

2012-03-01

In this paper, we analyse the distributions of number of events (N) and seismic energy (E) on the Earth's surface and along its radius as obtained from the global declustered catalogue of large independent events (M ≥ 7.0), dissipating about 95% of the Earth's elastic budget. The latitude distribution of the seismic event density is almost symmetric with respect to the equator and the seismic energy flux distribution is bimodal; both have their medians near the equator so that they are equally distributed in the two hemispheres. This symmetry with respect to the equator suggests that the Earth's rotational dynamics contributes to modulate the long-term tectonic processes. The distributions of number and energy of earthquakes versus depth are not uniform as well: 76% of the total earthquakes dissipates about 60% of the total energy in the first ~ 50 km; only 6% of events dissipates about 20% of the total amount of energy in a narrow depth interval, at the lower boundary of the upper mantle (550-680 km). Therefore, only the remaining 20% of energy is released along most of the depth extent of subduction zones (50-550 km). Since the energetic release along slabs is a minor fraction of the total seismic budget, the role of the slab pull appears as ancillary, if any, in driving plate tectonics. Moreover the concentration of seismic release in the not yet subducted lithosphere suggests that the force moving the plates acts on the uppermost lithosphere and contemporaneously all over the Earth's outer shell, again supporting a rotational/tidal modulation.

Theory after experiment on sensing mechanism of a newly developed sensor molecule: Converging or diverging?

NASA Astrophysics Data System (ADS)

Paul, Suvendu; Karar, Monaj; Das, Biswajit; Mallick, Arabinda; Majumdar, Tapas

2017-12-01

Fluoride ion sensing mechanism of 3,3‧-bis(indolyl)-4-chlorophenylmethane has been analyzed with density functional and time-dependent density functional theories. Extensive theoretical calculations on molecular geometry & energy, charge distribution, orbital energies & electronic distribution, minima on potential energy surface confirmed strong hydrogen bonded sensor-anion complex with incomplete proton transfer in S0. In S1, strong hydrogen bonding extended towards complete ESDPT. The distinct and single minima on the PES of the sensor-anion complex for both ground and first singlet excited states confirmed the concerted proton transfer mechanism. Present study well reproduced the experimental spectroscopic data and provided ESDPT as probable fluoride sensing mechanism.

Secondary Electron Emission Spectroscopy of Diamond Surfaces

NASA Technical Reports Server (NTRS)

Krainsky, Isay L.; Asnin, Vladimir M.; Petukhov, Andre G.

1999-01-01

This report presents the results of the secondary electron emission spectroscopy study of hydrogenated diamond surfaces for single crystals and chemical vapor-deposited polycrystalline films. One-electron calculations of Auger spectra of diamond surfaces having various hydrogen coverages are presented, the major features of the experimental spectra are explained, and a theoretical model for Auger spectra of hydrogenated diamond surfaces is proposed. An energy shift and a change in the line shape of the carbon core-valence-valence (KVV) Auger spectra were observed for diamond surfaces after exposure to an electron beam or by annealing at temperatures higher than 950 C. This change is related to the redistribution of the valence-band local density of states caused by hydrogen desorption from the surface. A strong negative electron affinity (NEA) effect, which appeared as a large, narrow peak in the low-energy portion of the spectrum of the secondary electron energy distribution, was also observed on the diamond surfaces. A fine structure in this peak, which was found for the first time, reflected the energy structure of the bottom of the conduction band. Further, the breakup of the bulk excitons at the surface during secondary electron emission was attributed to one of the features of this structure. The study demonstrated that the NEA type depends on the extent of hydrogen coverage of the diamond surface, changing from the true type for the completely hydrogenated surface to the effective type for the partially hydrogenated surface.

Spatio-temporal variation in microclimate, the surface energy balance and ablation over a cirque glacier

NASA Astrophysics Data System (ADS)

Hannah, David M.; Gurnell, Angela M.; McGregor, Glenn R.

2000-06-01

Climatic processes, operating at a range of scales, drive energy fluxes at the glacier surface which control meltwater generation and ultimately runoff. Nevertheless, to date, most glacier microclimate research has been both temporally (short-term) and spatially (single station) restricted. This paper addresses this knowledge gap by reporting on a detailed, empirical study which characterizes spatio-temporal variations in and linkages between glacier microclimate, surface energy and mass exchanges within a small glacierized cirque (Taillon Glacier, French Pyrénées) over two melt seasons. Data collected at five automatic weather stations (AWSs) and over ablation stake networks suggest that topoclimates, altitude and transient snowline position primarily determine the distribution of glacier energy receipt and, in turn, snow- and ice-melt patterns. Generally net radiation is the dominant energy source, followed by sensible heat, while latent heat is an energy sink. However, the magnitude and partitioning of energy balance terms, and consequently ablation, vary across the glacier both seasonally and with prevailing weather conditions. Importantly, this paper demonstrates that such monitoring programmes are required to truly represent and provide a sound basis for modelling glacier energy and mass-balances in both space and time.

Ablation experiment and threshold calculation of titanium alloy irradiated by ultra-fast pulse laser

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

Zheng, Buxiang; Jiang, Gedong; Wang, Wenjun, E-mail: wenjunwang@mail.xjtu.edu.cn

The interaction between an ultra-fast pulse laser and a material's surface has become a research hotspot in recent years. Micromachining of titanium alloy with an ultra-fast pulse laser is a very important research direction, and it has very important theoretical significance and application value in investigating the ablation threshold of titanium alloy irradiated by ultra-fast pulse lasers. Irradiated by a picosecond pulse laser with wavelengths of 1064 nm and 532 nm, the surface morphology and feature sizes, including ablation crater width (i.e. diameter), ablation depth, ablation area, ablation volume, single pulse ablation rate, and so forth, of the titanium alloymore » were studied, and their ablation distributions were obtained. The experimental results show that titanium alloy irradiated by a picosecond pulse infrared laser with a 1064 nm wavelength has better ablation morphology than that of the green picosecond pulse laser with a 532 nm wavelength. The feature sizes are approximately linearly dependent on the laser pulse energy density at low energy density and the monotonic increase in laser pulse energy density. With the increase in energy density, the ablation feature sizes are increased. The rate of increase in the feature sizes slows down gradually once the energy density reaches a certain value, and gradually saturated trends occur at a relatively high energy density. Based on the linear relation between the laser pulse energy density and the crater area of the titanium alloy surface, and the Gaussian distribution of the laser intensity on the cross section, the ablation threshold of titanium alloy irradiated by an ultra-fast pulse laser was calculated to be about 0.109 J/cm{sup 2}.« less

Penetration in GTA welding

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

Heiple, C.R.; Burgardt, P.

1990-01-01

The size and shape of the weld bead produced in GTA welding depends on the magnitude and distribution of the energy incident on the workpiece surfaces as well as the dissipation of that energy in the workpiece. The input energy is largely controllable through the welding parameters selected, however the dissipation of that energy in the workpiece is less subject to control. Changes in energy dissipation can produce large changes in weld shape or penetration. Heat transport away from the weld pool is almost entirely by conduction, but heat transport in the weld pool is more complicated. Heat conduction throughmore » the liquid is an important component, but heat transport by convection (mass transport) is often the dominant mechanism. Convective heat transport is directional and changes the weld pool shape from that produced by conduction alone. Surface tension gradients are often the dominant forces driving fluid flow in GTA weld pools. These gradients are sensitive functions of weld pool chemistry and the energy input distribution to the weld. Experimental and theoretical work conducted primarily in the past decade has greatly enhanced our understanding of weld pool fluid flow, the forces which drive it, and its effects on weld pool shape. This work is reviewed here. While less common, changes in energy dissipation through the unmelted portion of the workpiece can also affect fusion zone shape or penetration. These effects are also described. 41 refs., 9 figs.« less

Measurements of charge distributions of the fragments in the low energy fission reaction

NASA Astrophysics Data System (ADS)

Wang, Taofeng; Han, Hongyin; Meng, Qinghua; Wang, Liming; Zhu, Liping; Xia, Haihong

2013-01-01

The measurement for charge distributions of fragments in spontaneous fission 252Cf has been performed by using a unique style of detector setup consisting of a typical grid ionization chamber and a ΔΕ-Ε particle telescope, in which a thin grid ionization chamber served as the ΔΕ-section and the E-section was an Au-Si surface barrier detector. The typical physical quantities of fragments, such as mass number and kinetic energies as well as the deposition in the gas ΔΕ detector and E detector were derived from the coincident measurement data. The charge distributions of the light fragments for the fixed mass number A2* and total kinetic energy (TKE) were obtained by the least-squares fits for the response functions of the ΔΕ detector with multi-Gaussian functions representing the different elements. The results of the charge distributions for some typical fragments are shown in this article which indicates that this detection setup has the charge distribution capability of Ζ:ΔΖ>40:1. The experimental method developed in this work for determining the charge distributions of fragments is expected to be employed in the neutron induced fissions of 232Th and 238U or other low energy fission reactions.

Structure and magnetic properties of mono- and bi-layer graphene films on ultraprecision figured 4H-SiC(0001) surfaces.

PubMed

Hattori, Azusa N; Okamoto, Takeshi; Sadakuni, Shun; Murata, Junji; Oi, Hideo; Arima, Kenta; Sano, Yasuhisa; Hattori, Ken; Daimon, Hiroshi; Endo, Katsuyoshi; Yamauchi, Kazuto

2011-04-01

Monolayer and bilayer graphene films with a few hundred nm domain size were grown on ultraprecision figured 4H-SiC(0001) on-axis and 8 degrees -off surfaces by annealing in ultra-high vacuum. Using X-ray photoelectron spectroscopy (XPS), atomic force microscopy, reflection high-energy electron diffraction, low-energy electron diffraction (LEED), Raman spectroscopy, and scanning tunneling microscopy, we investigated the structure, number of graphene layers, and chemical bonding of the graphene surfaces. Moreover, the magnetic property of the monolayer graphene was studied using in-situ surface magneto-optic Kerr effect at 40 K. LEED spots intensity distribution and XPS spectra for monolayer and bilayer graphene films could become an obvious and accurate fingerprint for the determination of graphene film thickness on SiC surface.

Potential energy surfaces and reaction dynamics of polyatomic molecules

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

Chang, Yan-Tyng

A simple empirical valence bond (EVB) model approach is suggested for constructing global potential energy surfaces for reactions of polyatomic molecular systems. This approach produces smooth and continuous potential surfaces which can be directly utilized in a dynamical study. Two types of reactions are of special interest, the unimolecular dissociation and the unimolecular isomerization. For the first type, the molecular dissociation dynamics of formaldehyde on the ground electronic surface is investigated through classical trajectory calculations on EVB surfaces. The product state distributions and vector correlations obtained from this study suggest very similar behaviors seen in the experiments. The intramolecular hydrogenmore » atom transfer in the formic acid dimer is an example of the isomerization reaction. High level ab initio quantum chemistry calculations are performed to obtain optimized equilibrium and transition state dimer geometries and also the harmonic frequencies.« less

Energetics of oscillating lifting surfaces using integral conservation laws

NASA Technical Reports Server (NTRS)

Ahmadi, Ali R.; Widnall, Sheila E.

1987-01-01

The energetics of oscillating flexible lifting surfaces in two and three dimensions is calculated by the use of integral conservation laws in inviscid incompressible flow for general and harmonic transverse oscillations. Total thrust is calculated from the momentum theorem and energy loss rate due to vortex shedding in the wake from the principle of conservation of mechanical energy. Total power required to maintain the oscillations and hydrodynamic efficiency are also determined. In two dimensions, the results are obtained in closed form. In three dimensions, the distribution of vorticity on the lifting surface is also required as input to the calculations. Thus, unsteady lifting-surface theory must be used as well. The analysis is applicable to oscillating lifting surfaces of arbitrary planform, aspect ratio, and reduced frequency and does not require calculation of the leading-edge thrust.

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

Curchod, Basile F. E.; Agostini, Federica, E-mail: agostini@mpi-halle.mpg.de; Gross, E. K. U.

Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how nonadiabatic quantum interferences translate in the context of the exact factorization of the molecular wavefunction. In particular, we focus our attention on the shape of the time-dependent potential energy surface—the exact surface on which the nuclear dynamics takes place. We use a one-dimensional exactly solvable model to reproduce different conditions for quantum interferences, whose characteristic features already appear in one-dimension. The time-dependent potential energy surface develops complex features when strong interferences are present, in clear contrastmore » to the observed behavior in simple nonadiabatic crossing cases. Nevertheless, independent classical trajectories propagated on the exact time-dependent potential energy surface reasonably conserve a distribution in configuration space that mimics one of the exact nuclear probability densities.« less

Experiment and application of soft x-ray grazing incidence optical scattering phenomena

NASA Astrophysics Data System (ADS)

Chen, Shuyan; Li, Cheng; Zhang, Yang; Su, Liping; Geng, Tao; Li, Kun

2017-08-01

For short wavelength imaging systems，surface scattering effects is one of important factors degrading imaging performance. Study of non-intuitive surface scatter effects resulting from practical optical fabrication tolerances is a necessary work for optical performance evaluation of high resolution short wavelength imaging systems. In this paper, Soft X-ray optical scattering distribution is measured by a soft X-ray reflectometer installed by my lab, for different sample mirrors、wavelength and grazing angle. Then aim at space solar telescope, combining these scattered light distributions, and surface scattering numerical model of grazing incidence imaging system, PSF and encircled energy of optical system of space solar telescope are computed. We can conclude that surface scattering severely degrade imaging performance of grazing incidence systems through analysis and computation.

Effects of spatial and temporal resolution on simulated feedbacks from polygonal tundra.

NASA Astrophysics Data System (ADS)

Coon, E.; Atchley, A. L.; Painter, S. L.; Karra, S.; Moulton, J. D.; Wilson, C. J.; Liljedahl, A.

2014-12-01

Earth system land models typically resolve permafrost regions at spatial resolutions grossly larger than the scales of topographic variation. This observation leads to two critical questions: How much error is introduced by this lack of resolution, and what is the effect of this approximation on other coupled components of the Earth system, notably the energy balance and carbon cycle? Here we use the Arctic Terrestrial Simulator (ATS) to run micro-topography resolving simulations of polygonal ground, driven by meteorological data from Barrow, AK, to address these questions. ATS couples surface and subsurface processes, including thermal hydrology, surface energy balance, and a snow model. Comparisons are made between one-dimensional "column model" simulations (similar to, for instance, CLM or other land models typically used in Earth System models) and higher-dimensional simulations which resolve micro-topography, allowing for distributed surface runoff, horizontal flow in the subsurface, and uneven snow distribution. Additionally, we drive models with meteorological data averaged over different time scales from daily to weekly moving windows. In each case, we compare fluxes important to the surface energy balance including albedo, latent and sensible heat fluxes, and land-to-atmosphere long-wave radiation. Results indicate that spatial topography variation and temporal variability are important in several ways. Snow distribution greatly affects the surface energy balance, fundamentally changing the partitioning of incoming solar radiation between the subsurface and the atmosphere. This has significant effects on soil moisture and temperature, with implications for vegetation and decomposition. Resolving temporal variability is especially important in spring, when early warm days can alter the onset of snowmelt by days to weeks. We show that high-resolution simulations are valuable in evaluating current land models, especially in areas of polygonal ground. This work was supported by LANL Laboratory Directed Research and Development Project LDRD201200068DR and by the The Next-Generation Ecosystem Experiments (NGEE Arctic) project. NGEE-Arctic is supported by the Office of Biological and Environmental Research in the DOE Office of Science. LA-UR-14-26227.

A sensor-based energy balance method for the distributed estimation of evaporation over the North American Great Lakes

NASA Astrophysics Data System (ADS)

Fries, K. J.; Kerkez, B.; Gronewold, A.; Lenters, J. D.

2014-12-01

We introduce a novel energy balance method to estimate evaporation across large lakes using real-time data from moored buoys and mobile, satellite-tracked drifters. Our work is motivated by the need to improve our understanding of the water balance of the Laurentian Great Lakes basin, a complex hydrologic system that comprises 90% of the United States' and 20% of the world's fresh surface water. Recently, the lakes experienced record-setting water level drops despite above-average precipitation, and given that lake surface area comprises nearly one third of the entire basin, evaporation is suspected to be the primary driver behind the decrease in water levels. There has historically been a need to measure evaporation over the Great Lakes, and recent hydrological phenomena (including not only record low levels, but also extreme changes in ice cover and surface water temperatures) underscore the urgency of addressing that need. Our method tracks the energy fluxes of the lake system - namely net radiation, heat storage and advection, and Bowen ratio. By measuring each of these energy budget terms and combining the results with mass-transfer based estimates, we can calculate real-time evaporation rates on sub-hourly timescales. To mitigate the cost prohibitive nature of large-scale, distributed energy flux measurements, we present a novel approach in which we leverage existing investments in seasonal buoys (which, while providing intensive, high quality data, are costly and sparsely distributed across the surface of the Great Lakes) and then integrate data from less costly satellite-tracked drifter data. The result is an unprecedented, hierarchical sensor and modeling architecture that can be used to derive estimates of evaporation in real-time through cloud-based computing. We discuss recent deployments of sensor-equipped buoys and drifters, which are beginning to provide us with some of the first in situ measurements of overlake evaporation from Earth's largest lake system, opening up the potential for improved and integrated monitoring and modeling of the Great Lakes water budget.

State-to-state quantum dynamics of the F + HCl (vi = 0, ji = 0) → HF(vf, jf) + Cl reaction on the ground state potential energy surface.

PubMed

Li, Anyang; Guo, Hua; Sun, Zhigang; Kłos, Jacek; Alexander, Millard H

2013-10-07

The state-to-state reaction dynamics of the title reaction is investigated on the ground electronic state potential energy surface using two quantum dynamical methods. The results obtained using the Chebyshev real wave packet method are in excellent agreement with those obtained using the time-independent method, except at low translational energies. It is shown that this exothermic hydrogen abstraction reaction is direct, resulting in a strong back-scattered bias in the product angular distribution. The HF product is highly excited internally. Agreement with available experimental data is only qualitative. We discuss several possible causes of disagreement with experiment.

Rapid Oceanographic Data Gathering: Some Problems in Using Remote Sensing to Determine the Horizontal and Vertical Thermal Distributions in the Northeast Pacific Ocean.

DTIC Science & Technology

1981-09-01

Zulu time) GOES Geostationary Operational Environmental Satellite GOSSTCOMP Global Operational Sea Surface Temperature Computation HEPAD High Energy ...Manipulation System IFOV Instantaneous Field-of-View IMP Instrument Mounting Platofrm IR Infrared 12 K Kelvin km kilometer m meter MEPED Medium Energy ...Stratospheric Sounding Unit STREX Storm Transfer and Response Experiment TEP Total Energy Detector TIP TIROS Information Processor TOVS TIROS Operational

Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics-Monte Carlo propagator

NASA Astrophysics Data System (ADS)

Suh, Donghyuk; Radak, Brian K.; Chipot, Christophe; Roux, Benoît

2018-01-01

Molecular dynamics (MD) trajectories based on classical equations of motion can be used to sample the configurational space of complex molecular systems. However, brute-force MD often converges slowly due to the ruggedness of the underlying potential energy surface. Several schemes have been proposed to address this problem by effectively smoothing the potential energy surface. However, in order to recover the proper Boltzmann equilibrium probability distribution, these approaches must then rely on statistical reweighting techniques or generate the simulations within a Hamiltonian tempering replica-exchange scheme. The present work puts forth a novel hybrid sampling propagator combining Metropolis-Hastings Monte Carlo (MC) with proposed moves generated by non-equilibrium MD (neMD). This hybrid neMD-MC propagator comprises three elementary elements: (i) an atomic system is dynamically propagated for some period of time using standard equilibrium MD on the correct potential energy surface; (ii) the system is then propagated for a brief period of time during what is referred to as a "boosting phase," via a time-dependent Hamiltonian that is evolved toward the perturbed potential energy surface and then back to the correct potential energy surface; (iii) the resulting configuration at the end of the neMD trajectory is then accepted or rejected according to a Metropolis criterion before returning to step 1. A symmetric two-end momentum reversal prescription is used at the end of the neMD trajectories to guarantee that the hybrid neMD-MC sampling propagator obeys microscopic detailed balance and rigorously yields the equilibrium Boltzmann distribution. The hybrid neMD-MC sampling propagator is designed and implemented to enhance the sampling by relying on the accelerated MD and solute tempering schemes. It is also combined with the adaptive biased force sampling algorithm to examine. Illustrative tests with specific biomolecular systems indicate that the method can yield a significant speedup.

Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics-Monte Carlo propagator.

PubMed

Suh, Donghyuk; Radak, Brian K; Chipot, Christophe; Roux, Benoît

2018-01-07

Molecular dynamics (MD) trajectories based on classical equations of motion can be used to sample the configurational space of complex molecular systems. However, brute-force MD often converges slowly due to the ruggedness of the underlying potential energy surface. Several schemes have been proposed to address this problem by effectively smoothing the potential energy surface. However, in order to recover the proper Boltzmann equilibrium probability distribution, these approaches must then rely on statistical reweighting techniques or generate the simulations within a Hamiltonian tempering replica-exchange scheme. The present work puts forth a novel hybrid sampling propagator combining Metropolis-Hastings Monte Carlo (MC) with proposed moves generated by non-equilibrium MD (neMD). This hybrid neMD-MC propagator comprises three elementary elements: (i) an atomic system is dynamically propagated for some period of time using standard equilibrium MD on the correct potential energy surface; (ii) the system is then propagated for a brief period of time during what is referred to as a "boosting phase," via a time-dependent Hamiltonian that is evolved toward the perturbed potential energy surface and then back to the correct potential energy surface; (iii) the resulting configuration at the end of the neMD trajectory is then accepted or rejected according to a Metropolis criterion before returning to step 1. A symmetric two-end momentum reversal prescription is used at the end of the neMD trajectories to guarantee that the hybrid neMD-MC sampling propagator obeys microscopic detailed balance and rigorously yields the equilibrium Boltzmann distribution. The hybrid neMD-MC sampling propagator is designed and implemented to enhance the sampling by relying on the accelerated MD and solute tempering schemes. It is also combined with the adaptive biased force sampling algorithm to examine. Illustrative tests with specific biomolecular systems indicate that the method can yield a significant speedup.

Developing a Novel Hydrogen Sponge with Ideal Binding Energy and High Surface Area for Practical Hydrogen Storage

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

Chung, T. C. Mike

This Phase I (5 quarters) research project was to examine the validity of a new class of boron-containing polymer (B-polymer) frameworks, serving as the adsorbents for the practical onboard H2 storage applications. Three B-polymer frameworks were synthesized and investigated, which include B-poly(butyenylstyrene) (B-PBS) framework (A), B-poly(phenyldiacetyene) (B-PPDA) framework (B), and B-poly(phenyltriacetylene) (B-PPTA) framework (C). They are 2-D polymer structures with the repeating cyclic units that spontaneously form open morphology and the B-doped (p-type) π-electrons delocalized surfaces. The ideal B-polymer framework shall exhibit open micropores (pore size in the range of 1-1.5nm) with high surface area (>3000 m 2/g), and themore » B-dopants in the conjugated framework shall provide high surface energy for interacting with H 2 molecules (an ideal H 2 binding energy in the range of 15-25 kJ/mol). The pore size distribution and H2 binding energy were investigated at both Penn State and NREL laboratories. So far, the experimental results show the successful synthesis of B-polymer frameworks with the relatively well-defined planar (2-D) structures. The intrinsically formed porous morphology exhibits a broad pore size distribution (in the range of 0.5-10 nm) with specific surface area (~1000 m 2/g). The miss-alignment between 2-D layers may block some micropore channels and limit gas diffusion throughout the entire matrix. In addition, the 2-D planar conjugated structure may also allow free π-electrons delocalization throughout the framework, which significantly reduces the acidity of B-moieties (electron-deficiency).The resulting 2-D B-polymer frameworks only exhibit a small increase of H 2 binding energy in the range of 8-9 KJ/mole (quite constant over the whole sorption range).« less

Simulated Surface Energy Budgets Over the Southeastern US: The GHCC Satellite Assimilation System and the NCEP Early Eta

NASA Technical Reports Server (NTRS)

Lapenta, William M.; Suggs, Ron; McNider, Richard T.; Jedlovec, Gary

1999-01-01

A technique has been developed for assimilating GOES-derived skin temperature tendencies and insolation into the surface energy budget equation of a mesoscale model so that the simulated rate of temperature change closely agrees with the satellite observations. A critical assumption of the technique is that the availability of moisture (either from the soil or vegetation) is the least known term in the model's surface energy budget. Therefore, the simulated latent heat flux, which is a function of surface moisture availability, is adjusted based upon differences between the modeled and satellite-observed skin temperature tendencies. An advantage of this technique is that satellite temperature tendencies are assimilated in an energetically consistent manner that avoids energy imbalances and surface stability problems that arise from direct assimilation of surface shelter temperatures. The fact that the rate of change of the satellite skin temperature is used rather than the absolute temperature means that sensor calibration is not as critical. An advantage of this technique for short-range forecasts (0-48h) is that it does not require a complex land-surface formulation within the atmospheric model. As a result, we can avoid having to specify land surface characteristics such as vegetation resistances, green fraction, leaf area index, soil physical and hydraulic characteristics, stream flow, runoff, and the vertical and horizontal distribution of soil moisture.

Effect of nonsinusoidal bias waveforms on ion energy distributions and fluorocarbon plasma etch selectivity

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

Agarwal, Ankur; Kushner, Mark J.; Iowa State University, Department of Electrical and Computer Engineering, 104 Marston Hall, Ames, Iowa 50011-2151

2005-09-15

The distributions of ion energies incident on the wafer significantly influence feature profiles and selectivity during plasma etching. Control of ion energies is typically obtained by varying the amplitude or frequency of a radio frequency sinusoidal bias voltage applied to the substrate. The resulting ion energy distribution (IED), though, is generally broad. Controlling the width and shape of the IED can potentially improve etch selectivity by distinguishing between threshold energies of surface processes. In this article, control of the IED was computationally investigated by applying a tailored, nonsinusoidal bias waveform to the substrate of an inductively coupled plasma. The waveformmore » we investigated, a quasi-dc negative bias having a short positive pulse each cycle, produced a narrow IED whose width was controllable based on the length of the positive spike and frequency. We found that the selectivity between etching Si and SiO{sub 2} in fluorocarbon plasmas could be controlled by adjusting the width and energy of the IED. Control of the energy of a narrow IED enables etching recipes that transition between speed and selectivity without change of gas mixture.« less

The electronic and optical properties of Cs adsorbed GaAs nanowires via first-principles study

NASA Astrophysics Data System (ADS)

Diao, Yu; Liu, Lei; Xia, Sihao; Feng, Shu; Lu, Feifei

2018-07-01

In this study, we investigate the Cs adsorption mechanism on (110) surface of zinc-blende GaAs nanowire. The adsorption energy, work function, dipole moment, geometric structure, Mulliken charge distribution, charge transfer index, band structures, density of state and optical properties of Cs adsorption structures are calculated utilizing first-principles method based on density function theory. Total-energy calculations show that all the adsorption energies are negative, indicating that Cs adsorption process is exothermic and Cs covered GaAs nanowires are stable. The work function of nanowire surface has an obvious decrease after Cs adsorption. Besides, the ionization of nanowire surface is enhanced as well. More importantly, Cs adsorption contributes to a lower side shift of bands near Fermi level, and the corresponding band gap disappears. Additionally, the absorption peak and energy loss function after Cs adsorption are far higher than those before adsorption, implying better light absorption characteristic of nanowire surface after Cs adsorption. These theoretical calculations can directly guide the Cs activation experiment for negative electron affinity GaAs nanowire, and also lay a foundation for the further study of Cs/O co-adsorption on the nanowire surface.

Determination of surface energies of hot-melt extruded sugar-starch pellets.

PubMed

Yeung, Chi-Wah; Rein, Hubert

2018-02-01

Hot-melt extruded sugar-starch pellets are an alternative for commercial sugar spheres, but their coating properties remain to be studied. Both the European Pharmcopoeia 8.6 and the United States Pharmacopoeia 40 specify the composition of sugar-starch pellets without giving requirements for the manufacturing process. Due to various fabrication techniques, the physicochemical properties of pellets may differ. Therefore, the adhesion energies of three coating dispersions (sustained, enteric and immediate release) on different types of pellets were investigated. In this context, the surface energies of various kinds of corn starch (normal, waxy, high-amylose) and sucrose pellets were analyzed using the sessile drop method, whereas the surface tensions of the coating dispersions were examined using the pendant drop method. The adhesion forces were calculated from the results of these studies. Furthermore, sugar spheres were characterized in terms of particle size distribution, porosity and specific surface area. An increase of the pellets' sucrose content leads to a more porous surface structure, which gives them an enhanced wetting behavior with coating dispersions. The adhesion energies of extruded sugar-starch pellets are similar to those of commercial sugar spheres, which comply with pharmacopeial requirements. Both types of pellets are equally suited for coating.

Two-dimensional quasistatic stationary short range surface plasmons in flat nanoprisms.

PubMed

Nelayah, J; Kociak, M; Stéphan, O; Geuquet, N; Henrard, L; García de Abajo, F J; Pastoriza-Santos, I; Liz-Marzán, L M; Colliex, C

2010-03-10

We report on the nanometer scale spectral imaging of surface plasmons within individual silver triangular nanoprisms by electron energy loss spectroscopy and on related discrete dipole approximation simulations. A dependence of the energy and intensity of the three detected modes as function of the edge length is clearly identified both experimentally and with simulations. We show that for experimentally available prisms (edge lengths ca. 70 to 300 nm) the energies and intensities of the different modes show a monotonic dependence as function of the aspect ratio of the prisms. For shorter or longer prisms, deviations to this behavior are identified thanks to simulations. These modes have symmetric charge distribution and result from the strong coupling of the upper and lower triangular surfaces. They also form a standing wave in the in-plane direction and are identified as quasistatic short range surface plasmons of different orders as emphasized within a continuum dielectric model. This model explains in simple terms the measured and simulated energy and intensity changes as function of geometric parameters. By providing a unified vision of surface plasmons in platelets, such a model should be useful for engineering of the optical properties of metallic nanoplatelets.

Obtaining source current density related to irregularly structured electromagnetic target field inside human body using hybrid inverse/FDTD method.

PubMed

Han, Jijun; Yang, Deqiang; Sun, Houjun; Xin, Sherman Xuegang

2017-01-01

Inverse method is inherently suitable for calculating the distribution of source current density related with an irregularly structured electromagnetic target field. However, the present form of inverse method cannot calculate complex field-tissue interactions. A novel hybrid inverse/finite-difference time domain (FDTD) method that can calculate the complex field-tissue interactions for the inverse design of source current density related with an irregularly structured electromagnetic target field is proposed. A Huygens' equivalent surface is established as a bridge to combine the inverse and FDTD method. Distribution of the radiofrequency (RF) magnetic field on the Huygens' equivalent surface is obtained using the FDTD method by considering the complex field-tissue interactions within the human body model. The obtained magnetic field distributed on the Huygens' equivalent surface is regarded as the next target. The current density on the designated source surface is derived using the inverse method. The homogeneity of target magnetic field and specific energy absorption rate are calculated to verify the proposed method.

Incorporation of Hydrogen Bond Angle Dependency into the Generalized Solvation Free Energy Density Model.

PubMed

Ma, Songling; Hwang, Sungbo; Lee, Sehan; Acree, William E; No, Kyoung Tai

2018-04-23

To describe the physically realistic solvation free energy surface of a molecule in a solvent, a generalized version of the solvation free energy density (G-SFED) calculation method has been developed. In the G-SFED model, the contribution from the hydrogen bond (HB) between a solute and a solvent to the solvation free energy was calculated as the product of the acidity of the donor and the basicity of the acceptor of an HB pair. The acidity and basicity parameters of a solute were derived using the summation of acidities and basicities of the respective acidic and basic functional groups of the solute, and that of the solvent was experimentally determined. Although the contribution of HBs to the solvation free energy could be evenly distributed to grid points on the surface of a molecule, the G-SFED model was still inadequate to describe the angle dependency of the HB of a solute with a polarizable continuum solvent. To overcome this shortcoming of the G-SFED model, the contribution of HBs was formulated using the geometric parameters of the grid points described in the HB coordinate system of the solute. We propose an HB angle dependency incorporated into the G-SFED model, i.e., the G-SFED-HB model, where the angular-dependent acidity and basicity densities are defined and parametrized with experimental data. The G-SFED-HB model was then applied to calculate the solvation free energies of organic molecules in water, various alcohols and ethers, and the log P values of diverse organic molecules, including peptides and a protein. Both the G-SFED model and the G-SFED-HB model reproduced the experimental solvation free energies with similar accuracy, whereas the distributions of the SFED on the molecular surface calculated by the G-SFED and G-SFED-HB models were quite different, especially for molecules having HB donors or acceptors. Since the angle dependency of HBs was included in the G-SFED-HB model, the SFED distribution of the G-SFED-HB model is well described as compared to that of the G-SFED model.

Surface Impact Simulations of Helium Nanodroplets

DTIC Science & Technology

2015-06-30

mechanical delocalization of the individual helium atoms in the droplet and the quan- tum statistical effects that accompany the interchange of identical...incorporates the effects of atomic delocaliza- tion by treating individual atoms as smeared-out probability distributions that move along classical...probability density distributions to give effec- tive interatomic potential energy curves that have zero-point averaging effects built into them [25

Offset truss hex solar concentrator

NASA Technical Reports Server (NTRS)

White, John E. (Inventor); Sturgis, James D. (Inventor); Erikson, Raymond J. (Inventor); Waligroski, Gregg A. (Inventor); Scott, Michael A. (Inventor)

1991-01-01

A solar energy concentrator system comprises an offset reflector structure made up of a plurality of solar energy reflector panel sections interconnected with one another to form a piecewise approximation of a portion of a (parabolic) surface of revolution rotated about a prescribed focal axis. Each panel section is comprised of a plurality of reflector facets whose reflective surfaces effectively focus reflected light to preselected surface portions of the interior sidewall of a cylindrically shaped solar energy receiver. The longitudinal axis of the receiver is tilted at an acute angle with respect to the optical axis such that the distribution of focussed solar energy over the interior surface of the solar engine is optimized for dynamic solar energy conversion. Each reflector panel section comprises a flat, hexagonally shaped truss support framework and a plurality of beam members interconnecting diametrically opposed corners of the hexagonal framework recessed within which a plurality of (spherically) contoured reflector facets is disposed. The depth of the framework and the beam members is greater than the thickness of a reflector facet such that a reflector facet may be tilted (for controlling the effective focus of its reflected light through the receiver aperture) without protruding from the panel section.

Thermal analysis of disc brakes using finite element method

NASA Astrophysics Data System (ADS)

Jaenudin, Jamari, J.; Tauviqirrahman, M.

2017-01-01

Disc brakes are components of a vehicle that serve to slow or stop the rotation of the wheel. This paper discusses the phenomenon of heat distribution on the brake disc during braking. Heat distribution on the brake disc is caused by kinetic energy changing into mechanical energy. Energy changes occur during the braking process due to friction between the surface of the disc and a disc pad. The temperature resulting from this friction rises high. This thermal analysis on brake discs is aimed to evaluate the performance of an electric car in the braking process. The aim of this study is to analyze the thermal behavior of the brake discs using the Finite Element Method (FEM) through examining the heat distribution on the brake disc using 3-D modeling. Results obtained from the FEM reflect the effects of high heat due to the friction between the disc pad with the disc rotor. Results of the simulation study are used to identify the effect of the heat distribution that occurred during the braking process.

Using a spatially-distributed hydrologic biogeochemistry model with a nitrogen transport module to study the spatial variation of carbon processes in a Critical Zone Observatory

DOE PAGES

Shi, Yuning; Eissenstat, David M.; He, Yuting; ...

2018-05-12

Terrestrial carbon processes are affected by soil moisture, soil temperature, nitrogen availability and solar radiation, among other factors. Most of the current ecosystem biogeochemistry models represent one point in space, and have limited characterization of hydrologic processes. Therefore these models can neither resolve the topographically driven spatial variability of water, energy, and nutrient, nor their effects on carbon processes. A spatially-distributed land surface hydrologic biogeochemistry model, Flux-PIHM-BGC, is developed by coupling the Biome-BGC model with a physically-based land surface hydrologic model, Flux-PIHM. In the coupled system, each Flux-PIHM model grid couples a 1-D Biome-BGC model. In addition, a topographic solarmore » radiation module and an advection-driven nitrogen transport module are added to represent the impact of topography on nutrient transport and solar energy distribution. Because Flux-PIHM is able to simulate lateral groundwater flow and represent the land surface heterogeneities caused by topography, Flux-PIHM-BGC is capable of simulating the complex interaction among water, energy, nutrient, and carbon in time and space. The Flux-PIHM-BGC model is tested at the Susquehanna/Shale Hills Critical Zone Observatory. Model results show that distributions of carbon and nitrogen stocks and fluxes are strongly affected by topography and landscape position, and tree growth is nitrogen limited. The predicted aboveground and soil carbon distributions generally agree with the macro patterns observed. Although the model underestimates the spatial variation, the predicted watershed average values are close to the observations. Lastly, the coupled Flux-PIHM-BGC model provides an important tool to study spatial variations in terrestrial carbon and nitrogen processes and their interactions with environmental factors, and to predict the spatial structure of the responses of ecosystems to climate change.« less

Using a spatially-distributed hydrologic biogeochemistry model with a nitrogen transport module to study the spatial variation of carbon processes in a Critical Zone Observatory

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

Shi, Yuning; Eissenstat, David M.; He, Yuting

Terrestrial carbon processes are affected by soil moisture, soil temperature, nitrogen availability and solar radiation, among other factors. Most of the current ecosystem biogeochemistry models represent one point in space, and have limited characterization of hydrologic processes. Therefore these models can neither resolve the topographically driven spatial variability of water, energy, and nutrient, nor their effects on carbon processes. A spatially-distributed land surface hydrologic biogeochemistry model, Flux-PIHM-BGC, is developed by coupling the Biome-BGC model with a physically-based land surface hydrologic model, Flux-PIHM. In the coupled system, each Flux-PIHM model grid couples a 1-D Biome-BGC model. In addition, a topographic solarmore » radiation module and an advection-driven nitrogen transport module are added to represent the impact of topography on nutrient transport and solar energy distribution. Because Flux-PIHM is able to simulate lateral groundwater flow and represent the land surface heterogeneities caused by topography, Flux-PIHM-BGC is capable of simulating the complex interaction among water, energy, nutrient, and carbon in time and space. The Flux-PIHM-BGC model is tested at the Susquehanna/Shale Hills Critical Zone Observatory. Model results show that distributions of carbon and nitrogen stocks and fluxes are strongly affected by topography and landscape position, and tree growth is nitrogen limited. The predicted aboveground and soil carbon distributions generally agree with the macro patterns observed. Although the model underestimates the spatial variation, the predicted watershed average values are close to the observations. Lastly, the coupled Flux-PIHM-BGC model provides an important tool to study spatial variations in terrestrial carbon and nitrogen processes and their interactions with environmental factors, and to predict the spatial structure of the responses of ecosystems to climate change.« less

Cu self-sputtering MD simulations for 0.1-5 keV ions at elevated temperatures

NASA Astrophysics Data System (ADS)

Metspalu, Tarvo; Jansson, Ville; Zadin, Vahur; Avchaciov, Konstantin; Nordlund, Kai; Aabloo, Alvo; Djurabekova, Flyura

2018-01-01

Self-sputtering of copper under high electric fields is considered to contribute to plasma buildup during a vacuum breakdown event frequently observed near metal surfaces, even in ultra high vacuum condition in different electric devices. In this study, by means of molecular dynamics simulations, we analyze the effect of surface temperature and morphology on the yield of self-sputtering of copper with ion energies of 0.1-5 keV. We analyze all three low-index surfaces of Cu, {1 0 0}, {1 1 0} and {1 1 1}, held at different temperatures, 300 K, 500 K and 1200 K. The surface roughness relief is studied by either varying the angle of incidence on flat surfaces, or by using arbitrary roughened surfaces, which result in a more natural distribution of surface relief variations. Our simulations provide detailed characterization of copper self-sputtering with respect to different material temperatures, crystallographic orientations, surface roughness, energies, and angles of ion incidence.

Cherenkov emission of terahertz surface plasmon polaritons from a superluminal optical spot on a structured metal surface.

PubMed

Bakunov, M I; Tsarev, M V; Hangyo, M

2009-05-25

We propose to launch terahertz surface plasmon polaritons on a structured metal surface by using a femtosecond laser pulse obliquely incident on a strip of an electro-optic material deposited on the surface. The laser pulse creates a nonlinear polarization that moves along the strip with a superluminal velocity and emits surface terahertz waves via the Cherenkov radiation mechanism. We calculate the radiated fields and frequency distribution of the radiated energy for a grooved perfect-conductor surface with a GaAs strip illuminated by Ti:sapphire laser. This technique can be used to perform surface terahertz spectroscopy.

An Improved Simulation of the Diurnally Varying Street Canyon Flow

NASA Astrophysics Data System (ADS)

Yaghoobian, Neda; Kleissl, Jan; Paw U, Kyaw Tha

2012-11-01

The impact of diurnal variation of temperature distribution over building and ground surfaces on the wind flow and scalar transport in street canyons is numerically investigated using the PArallelized LES Model (PALM). The Temperature of Urban Facets Indoor-Outdoor Building Energy Simulator (TUF-IOBES) is used for predicting urban surface heat fluxes as boundary conditions for a modified version of PALM. TUF-IOBES dynamically simulates indoor and outdoor building surface temperatures and heat fluxes in an urban area taking into account weather conditions, indoor heat sources, building and urban material properties, composition of the building envelope (e.g. windows, insulation), and HVAC equipment. Temperature (and heat flux) distribution over urban surfaces of the 3-D raster-type geometry of TUF-IOBES makes it possible to provide realistic, high resolution boundary conditions for the numerical simulation of flow and scalar transport in an urban canopy. Compared to some previous analyses using uniformly distributed thermal forcing associated with urban surfaces, the present analysis shows that resolving non-uniform thermal forcings can provide more detailed and realistic patterns of the local air flow and pollutant dispersion in urban canyons.

Shape-Specific Patterning of Polymer-Functionalized Nanoparticles

DOE PAGES

Galati, Elizabeth; Tebbe, Moritz; Querejeta-Fernández, Ana; ...

2017-05-01

Chemically and topographically patterned nanoparticles (NPs) with dimensions on the order of tens of nanometers have a diverse range of applications and are a valuable system for fundamental research. Recently, thermodynamically controlled segregation of a smooth layer of polymer ligands into pinned micelles (patches) offered an approach to nanopatterning of polymer-functionalized NPs. Control of the patch number, size, and spatial distribution on the surface of spherical NPs has been achieved, however, the role of NP shape remained elusive. Here, we report the role of NP shape, namely, the effect of the local surface curvature, on polymer segregation into surface patches.more » For polymer-functionalized metal nanocubes, we show experimentally and theoretically that the patches form preferentially on the high-curvature regions such as vertices and edges. An in situ transformation of the nanocubes into nanospheres leads to the change in the number and distribution of patches; a process that is dominated by the balance between the surface energy and the stretching energy of the polymer ligands. The experimental and theoretical results presented in this work are applicable to surface patterning of polymer-capped NPs with different shapes, which then enables the exploration of patch-directed self-assembly, as colloidal surfactants, and as templates for the synthesis of hybrid nanomaterials.« less

Image Tracking for the High Similarity Drug Tablets Based on Light Intensity Reflective Energy and Artificial Neural Network

PubMed Central

Liang, Zhongwei; Zhou, Liang; Liu, Xiaochu; Wang, Xiaogang

2014-01-01

It is obvious that tablet image tracking exerts a notable influence on the efficiency and reliability of high-speed drug mass production, and, simultaneously, it also emerges as a big difficult problem and targeted focus during production monitoring in recent years, due to the high similarity shape and random position distribution of those objectives to be searched for. For the purpose of tracking tablets accurately in random distribution, through using surface fitting approach and transitional vector determination, the calibrated surface of light intensity reflective energy can be established, describing the shape topology and topography details of objective tablet. On this basis, the mathematical properties of these established surfaces have been proposed, and thereafter artificial neural network (ANN) has been employed for classifying those moving targeted tablets by recognizing their different surface properties; therefore, the instantaneous coordinate positions of those drug tablets on one image frame can then be determined. By repeating identical pattern recognition on the next image frame, the real-time movements of objective tablet templates were successfully tracked in sequence. This paper provides reliable references and new research ideas for the real-time objective tracking in the case of drug production practices. PMID:25143781

Dynamics of Energy Transfer and Soft-Landing in Collisions of Protonated Dialanine with Perfluorinated Self-Assembled Monolayer Surfaces

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

Pratihar, Subha; Kohale, Swapnil C.; Bhakta, Dhruv G.

2014-11-21

Chemical dynamics simulations are reported which provide atomistic details of collisions of protonated dialanine, ala2-H+, with a perfluorinateted octanethiolate self-assembled monolayer (F-SAM ) surface. The simulations are performed at collisions energy Ei of 5.0, 13.5, 22.5, 30.00, and 70 eV, and incident angles 0o 0 (normal) and grazing 45o. Excellent agreement with experiment (J. Am. Chem. Soc. 2000, 122, 9703-9714) is found for both the average fraction and distribution of the collision energy transferred to the ala2-H+ internal degrees of freedom. The dominant pathway for this energy transfer is to ala2-H+ vibration, but for Ei = 5.0 eV ~20% ofmore » the energy transfer is to ala2-H+ rotation. Energy transfer to ala2-H+ rotation decreases with increase in Ei and becomes negligible at high Ei. Three types of collisions are observed in the simulations: i.e. those for which ala2-H+ (1) directly scatters off the F-SAM surface; (2) sticks/physisorbs on//in the surface, but desorbs within the 10 ps numerical integration of the simulations; and (3) remains trapped (i.e. soft-landed) on/in the surface when the simulations are terminated. Penetration of the F-SAM by ala2-H+ is important for the latter two types of events. The trapped trajectories are expected to have relatively long residence times on the surface, since a previous molecular dynamics simulation (J. Phys. Chem. B 2014, 118, 5577-5588) shows that thermally accommodated ala2-H+ ions have an binding energy with the F-SAM surface of at least ~15 kcal/mol.« less

On the use of MODIS and TRMM products to simulate hydrological processes in the La Plata Basin

NASA Astrophysics Data System (ADS)

Saavedra Valeriano, O. C.; Koike, T.; Berbery, E. H.

2009-12-01

La Plata basin is targeted to establish a distributed water-energy balance model using NASA and JAXA satellite products to estimate fluxes like the river discharge at sub-basin scales. The coupled model is called the Water and Energy Budget-based Distributed Hydrological Model (WEB-DHM), already tested with success in the Little Washita basin, Oklahoma, and the upper Tone River in Japan. The model demonstrated the ability to reproduce point-scale energy fluxes, CO2 flux, and river discharges. Moreover, the model showed the ability to predict the basin-scale surface soil moisture evolution in a spatially distributed fashion. In the context of the La Plata Basin, the first step was to set-up the water balance component of the distributed hydrological model of the entire basin using available global geographical data sets. The geomorphology of the basin was extracted using 1-km DEM resolution (obtained from EROS, Hydro 1K). The total delineated watershed reached 3.246 millions km2, identifying 145 sub-basins with a computing grid of 10-km. The distribution of land cover, land surface temperature, LAI and FPAR were obtained from MODIS products. In a first instance, the model was forced by gridded rainfall from the Climate Prediction Center (derived from available rain gauges) and satellite precipitation from TRMM 3B42 (NASA & JAXA). The simulated river discharge using both sources of data was compared and the overall low flow and normal peaks were identified. It was found that the extreme peaks tend to be overestimated when using TRMM 3B42. However, TRMM data allows tracking rainfall patterns which might be missed by the sparse distribution of rain gauges over some areas of the basin.

Designing Free Energy Surfaces That Match Experimental Data with Metadynamics

DOE PAGES

White, Andrew D.; Dama, James F.; Voth, Gregory A.

2015-04-30

Creating models that are consistent with experimental data is essential in molecular modeling. This is often done by iteratively tuning the molecular force field of a simulation to match experimental data. An alternative method is to bias a simulation, leading to a hybrid model composed of the original force field and biasing terms. Previously we introduced such a method called experiment directed simulation (EDS). EDS minimally biases simulations to match average values. We also introduce a new method called experiment directed metadynamics (EDM) that creates minimal biases for matching entire free energy surfaces such as radial distribution functions and phi/psimore » angle free energies. It is also possible with EDM to create a tunable mixture of the experimental data and free energy of the unbiased ensemble with explicit ratios. EDM can be proven to be convergent, and we also present proof, via a maximum entropy argument, that the final bias is minimal and unique. Examples of its use are given in the construction of ensembles that follow a desired free energy. Finally, the example systems studied include a Lennard-Jones fluid made to match a radial distribution function, an atomistic model augmented with bioinformatics data, and a three-component electrolyte solution where ab initio simulation data is used to improve a classical empirical model.« less

Designing free energy surfaces that match experimental data with metadynamics.

PubMed

White, Andrew D; Dama, James F; Voth, Gregory A

2015-06-09

Creating models that are consistent with experimental data is essential in molecular modeling. This is often done by iteratively tuning the molecular force field of a simulation to match experimental data. An alternative method is to bias a simulation, leading to a hybrid model composed of the original force field and biasing terms. We previously introduced such a method called experiment directed simulation (EDS). EDS minimally biases simulations to match average values. In this work, we introduce a new method called experiment directed metadynamics (EDM) that creates minimal biases for matching entire free energy surfaces such as radial distribution functions and phi/psi angle free energies. It is also possible with EDM to create a tunable mixture of the experimental data and free energy of the unbiased ensemble with explicit ratios. EDM can be proven to be convergent, and we also present proof, via a maximum entropy argument, that the final bias is minimal and unique. Examples of its use are given in the construction of ensembles that follow a desired free energy. The example systems studied include a Lennard-Jones fluid made to match a radial distribution function, an atomistic model augmented with bioinformatics data, and a three-component electrolyte solution where ab initio simulation data is used to improve a classical empirical model.

Topological interactions in spacetimes with thick line defects

NASA Astrophysics Data System (ADS)

Moraes, Fernando; Carvalho, A. M.; Costa, Ismael V.; Oliveira, F. A.; Furtado, Claudio

2003-08-01

In this work we study the topologically induced electric self-energy and self-force on a long, straight, wire in two distinct, but similar, spacetimes: (i) the Gott-Hiscock thick cosmic string spacetime, and (ii) the spacetime of a continuous distribution of infinitely thin cosmic strings over a disk of finite radius. In each case we obtain the electric self-energy and self-force both in the internal and external regions of the defect distribution. The self-force is always repulsive, independently of the sign of the charge, and is maximum on the string’s surface, in both cases.

Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface.

PubMed

Barragán, Patricia; Pérez de Tudela, Ricardo; Qu, Chen; Prosmiti, Rita; Bowman, Joel M

2013-07-14

Diffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H7 (+)/D7 (+) cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H5 (+)(D5 (+))+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm(-1) are reported for H7 (+) and D7 (+), respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm(-1). These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H7 (+) and D7 (+). These are qualitatively described as a central H3 (+)/D3 (+) core surrounded by "solvent" H2/D2 molecules that nearly freely rotate.

An easy and environmentally-friendly approach to superamphiphobicity of aluminum surfaces

NASA Astrophysics Data System (ADS)

Deng, R.; Hu, Y. M.; Wang, L.; Li, Zh. H.; Shen, T.; Zhu, Y.; Xiang, J. Zh.

2017-04-01

Superamphiphobic Al surfaces were achieved via an easy and environmentally-friendly approach. Aqueous mixed solution of 0.7 M CuSO4 and 1 M NaCl was used to etch polished Al surfaces to fabricate a rough morphology distributed with microscale step-like pits. The uniformly distributed nanoscale petals covered on the microscale pits were obtained by subsequent 96 °C hot deionized water bathing for 13 min. Thus, the hierarchical micro/nanometer scale roughness was formed which provided the structural basic of superamphiphobic Al surfaces. By 1H, 1H, 2H, 2H-Perfluorodecyl-triethoxysilane (PFDTS) derivatization, desirable superamphiphobic Al surfaces were achieved with the highest static contact angles of 162° for water, 156° for peanut oil, respectively. Meanwhile, the sliding angles were lower than 10° for both water and peanut oil droplets. The as-prepared Al surfaces were investigated by field-emission scanning electron microscopy (FE-SEM), energy dispersive X-ray spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS), and optical contact angle measurements. The FE-SEM images of as-prepared Al surfaces showed a hierarchical micro/nanometer scale morphology. XPS analyses demonstrated the PFDTS derivitization on Al surfaces. The superamphiphobic Al surfaces presented good mechanical durability and chemical stability which have a wide range of applications in fields such as self-cleaning, anti-icing, anti-corrosion, oil transportation, energy harvesting, microfluidics, and so forth. The approach reported in this paper may easily realize the industrial production of superamphiphobic Al surfaces owing to the advantage of facile, low cost and environmentally-friendly.

Calculation of a solid/liquid surface tension: A methodological study

NASA Astrophysics Data System (ADS)

Dreher, T.; Lemarchand, C.; Soulard, L.; Bourasseau, E.; Malfreyt, P.; Pineau, N.

2018-01-01

The surface tension of a model solid/liquid interface constituted of a graphene sheet surrounded by liquid methane has been computed using molecular dynamics in the Kirkwood-Buff formalism. We show that contrary to the fluid/fluid case, the solid/liquid case can lead to different structurations of the first fluid layer, leading to significantly different values of surface tension. Therefore we present a statistical approach that consists in running a series of molecular simulations of similar systems with different initial conditions, leading to a distribution of surface tensions from which an average value and uncertainty can be extracted. Our results suggest that these distributions converge as the system size increases. Besides we show that surface tension is not particularly sensitive to the choice of the potential energy cutoff and that long-range corrections can be neglected contrary to what we observed in the liquid/vapour interfaces. We have not observed the previously reported commensurability effect.

Kinetic compensation effect in logistic distributed activation energy model for lignocellulosic biomass pyrolysis.

PubMed

Xu, Di; Chai, Meiyun; Dong, Zhujun; Rahman, Md Maksudur; Yu, Xi; Cai, Junmeng

2018-06-04

The kinetic compensation effect in the logistic distributed activation energy model (DAEM) for lignocellulosic biomass pyrolysis was investigated. The sum of square error (SSE) surface tool was used to analyze two theoretically simulated logistic DAEM processes for cellulose and xylan pyrolysis. The logistic DAEM coupled with the pattern search method for parameter estimation was used to analyze the experimental data of cellulose pyrolysis. The results showed that many parameter sets of the logistic DAEM could fit the data at different heating rates very well for both simulated and experimental processes, and a perfect linear relationship between the logarithm of the frequency factor and the mean value of the activation energy distribution was found. The parameters of the logistic DAEM can be estimated by coupling the optimization method and isoconversional kinetic methods. The results would be helpful for chemical kinetic analysis using DAEM. Copyright © 2018 Elsevier Ltd. All rights reserved.

Virtual gonio-spectrophotometer for validation of BRDF designs

NASA Astrophysics Data System (ADS)

Mihálik, Andrej; Ďurikovič, Roman

2011-10-01

Measurement of the appearance of an object consists of a group of measurements to characterize the color and surface finish of the object. This group of measurements involves the spectral energy distribution of propagated light measured in terms of reflectance and transmittance, and the spatial energy distribution of that light measured in terms of the bidirectional reflectance distribution function (BRDF). In this article we present the virtual gonio-spectrophotometer, a device that measures flux (power) as a function of illumination and observation. Virtual gonio-spectrophotometer measurements allow the determination of the scattering profile of specimens that can be used to verify the physical characteristics of the computer model used to simulate the scattering profile. Among the characteristics that we verify is the energy conservation of the computer model. A virtual gonio-spectrophotometer is utilized to find the correspondence between industrial measurements obtained from gloss meters and the parameters of a computer reflectance model.

Removing function model and experiments on ultrasonic polishing molding die

NASA Astrophysics Data System (ADS)

Huang, Qitai; Ni, Ying; Yu, Jingchi

2010-10-01

Low temperature glass molding technology is the main method on volume-producing high precision middle and small diameter optical cells in the future. While the accuracy of the molding die will effect the cell precision, so the high precision molding die development is one of the most important part of the low temperature glass molding technology. The molding die is manufactured from high rigid and crisp metal alloy, with the ultrasonic vibration character of high vibration frequency and concentrative energy distribution; abrasive particles will impact the rigid metal alloy surface with very high speed that will remove the material from the work piece. Ultrasonic can make the rigid metal alloy molding die controllable polishing and reduce the roughness and surface error. Different from other ultrasonic fabrication method, untouched ultrasonic polishing is applied on polish the molding die, that means the tool does not touch the work piece in the process of polishing. The abrasive particles vibrate around the balance position with high speed and frequency under the drive of ultrasonic vibration in the liquid medium and impact the workspace surface, the energy of abrasive particles come from ultrasonic vibration, while not from the direct hammer blow of the tool. So a nummular vibrator simple harmonic vibrates on an infinity plane surface is considered as a model of ultrasonic polishing working condition. According to Huygens theory the sound field distribution on a plane surface is analyzed and calculated, the tool removing function is also deduced from this distribution. Then the simple point ultrasonic polishing experiment is proceeded to certificate the theory validity.

Tuning Surface Energy Landscapes in Metallic Quantum Films using Alkali Adsorbates

NASA Astrophysics Data System (ADS)

Khajetoorians, Alexander; Qin, Shengyong; Zhu, Wenguang; Eisele, Holger; Zhang, Zhenyu; Shih, Chih-Kang

2008-03-01

Quantum confinement shows a strong interplay with growth and kinetics in thin metal systems where the Fermi wavelength has a special relationship to the surface normal lattice constant. In the case of Pb/Si(111) systems, this relationship reveals an interesting thickness-dependent bilayer oscillation in the density of states and surface energy up to a phase. In this paper, we report on a novel effect: tuning of the energy landscape of a flat-top quantum Pb mesa using Cs adsorbates. Using STM/STS, we show that depositing Cs adsorbates on a thin Pb mesa promotes quantum stable Pb nanoislands on preferentially unstable thicknesses. Thickness-dependent nanoisland densities show a strong bilayer oscillation correlating with quantum stability. By modifying the Cs coverage on the mesa surface, we can tune the lateral size distribution of the nanoislands and the overall amplitude of the island density oscillation. Nanoisland formation is linked to a step decoration of Cs adatoms along the step edge of the nanoisland.

Investigation of the graphene-electrolyte interface in Li-air batteries: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Pavlov, S. V.; Kislenko, S. A.

2018-01-01

In this work the behavior of the main reactants (Li+, O2) of the oxygen reduction reaction (ORR) in acetonitrile solvent near the multi-layer graphene edge has been studied. It was observed by molecular dynamics simulations that the concentration distributions of the Li+ and O2 represent a “chessboard” structure. It was ascertained that the concentrations of the lithium ions and oxygen molecules reach their maximum values near the graphene edges pushed out from the surface, which may act as nucleation centers for the formation of crystalline products of the ORR. The maps of the free energy were estimated for the Li+ and O2. Energy optimal trajectories for the adsorption of oxygen molecules and lithium ions were found. Moreover, the distributions of the electric potential were obtained near the following carbon surfaces: single- and multi-layer graphene edge, graphene plane, which shows the qualitative differences in the double-layer structure.

The Design of Pumpjets for Hydrodynamic Propulsion

NASA Technical Reports Server (NTRS)

Bruce, E. P.; Gearhart, W. S.; Ross, J. R.; Treaster, A. L.

1974-01-01

A procedure for use in the design of a wake adapted pumpjet mounted on the aft end of a body of revolution is presented. To this end, a pumpjet is designed for the Akron airship. The propulsor mass flow is selected to minimize kinetic energy losses through the duct and in the discharge jet. The shaft speed and disk size are selected to satisfy specified limits of cavitation performance and to provide acceptable blade loading. The streamtubes which pass through a propulsor mounted on a tapered afterbody follow essentially conical surfaces. A method is provided for defining these surfaces as a function of shroud geometry, rotor head distribution, and the energy distribution of the ingested mass flow. The three-dimensional effects to which the conical flow subjects the cylindrical blade design sections are described and a technique is presented which permits incorporation of these effects in the blade design procedure.

Transient Heat Transfer in a Semitransparent Radiating Layer with Boundary Convection and Surface Reflections

NASA Technical Reports Server (NTRS)

Siegel, Robert

1996-01-01

Surface convection and refractive index are examined during transient radiative heating or cooling of a grey semitransparent layer with internal absorption, emission and conduction. Each side of the layer is exposed to hot or cold radiative surroundings, while each boundary is heated or cooled by convection. Emission within the layer and internal reflections depend on the layer refractive index. The reflected energy and heat conduction distribute energy across the layer and partially equalize the transient temperature distributions. Solutions are given to demonstrate the effect of radiative heating for layers with various optical thicknesses, the behavior of the layer heated by radiation on one side and convectively cooled on the other, and a layer heated by convection while being cooled by radiation. The numerical method is an implicit finite difference procedure with non-uniform space and time increments. The basic method developed in earlier work is expanded to include external convection and incident radiation.

The hybrid energy spectrum of Telescope Array's Middle Drum Detector and surface array

NASA Astrophysics Data System (ADS)

Abbasi, R. U.; Abe, M.; Abu-Zayyad, T.; Allen, M. G.; Anderson, R.; Azuma, R.; Barcikowski, E.; Belz, J. W.; Bergman, D. R.; Blake, S. A.; Cady, R.; Chae, M. J.; Cheon, B. G.; Chiba, J.; Chikawa, M.; Cho, W. R.; Fujii, T.; Fukushima, M.; Goto, T.; Hanlon, W.; Hayashi, Y.; Hayashida, N.; Hibino, K.; Honda, K.; Ikeda, D.; Inoue, N.; Ishii, T.; Ishimori, R.; Ito, H.; Ivanov, D.; Jui, C. C. H.; Kadota, K.; Kakimoto, F.; Kalashev, O.; Kasahara, K.; Kawai, H.; Kawakami, S.; Kawana, S.; Kawata, K.; Kido, E.; Kim, H. B.; Kim, J. H.; Kim, J. H.; Kitamura, S.; Kitamura, Y.; Kuzmin, V.; Kwon, Y. J.; Lan, J.; Lim, S. I.; Lundquist, J. P.; Machida, K.; Martens, K.; Matsuda, T.; Matsuyama, T.; Matthews, J. N.; Minamino, M.; Mukai, K.; Myers, I.; Nagasawa, K.; Nagataki, S.; Nakamura, T.; Nonaka, T.; Nozato, A.; Ogio, S.; Ogura, J.; Ohnishi, M.; Ohoka, H.; Oki, K.; Okuda, T.; Ono, M.; Oshima, A.; Ozawa, S.; Park, I. H.; Pshirkov, M. S.; Rodriguez, D. C.; Rubtsov, G.; Ryu, D.; Sagawa, H.; Sakurai, N.; Sampson, A. L.; Scott, L. M.; Shah, P. D.; Shibata, F.; Shibata, T.; Shimodaira, H.; Shin, B. K.; Shin, H. S.; Smith, J. D.; Sokolsky, P.; Springer, R. W.; Stokes, B. T.; Stratton, S. R.; Stroman, T. A.; Suzawa, T.; Takamura, M.; Takeda, M.; Takeishi, R.; Taketa, A.; Takita, M.; Tameda, Y.; Tanaka, H.; Tanaka, K.; Tanaka, M.; Thomas, S. B.; Thomson, G. B.; Tinyakov, P.; Tkachev, I.; Tokuno, H.; Tomida, T.; Troitsky, S.; Tsunesada, Y.; Tsutsumi, K.; Uchihori, Y.; Udo, S.; Urban, F.; Vasiloff, G.; Wong, T.; Yamane, R.; Yamaoka, H.; Yamazaki, K.; Yang, J.; Yashiro, K.; Yoneda, Y.; Yoshida, S.; Yoshii, H.; Zollinger, R.; Zundel, Z.

2015-08-01

The Telescope Array experiment studies ultra high energy cosmic rays using a hybrid detector. Fluorescence telescopes measure the longitudinal development of the extensive air shower generated when a primary cosmic ray particle interacts with the atmosphere. Meanwhile, scintillator detectors measure the lateral distribution of secondary shower particles that hit the ground. The Middle Drum (MD) fluorescence telescope station consists of 14 telescopes from the High Resolution Fly's Eye (HiRes) experiment, providing a direct link back to the HiRes measurements. Using the scintillator detector data in conjunction with the telescope data improves the geometrical reconstruction of the showers significantly, and hence, provides a more accurate reconstruction of the energy of the primary particle. The Middle Drum hybrid spectrum is presented and compared to that measured by the Middle Drum station in monocular mode. Further, the hybrid data establishes a link between the Middle Drum data and the surface array. A comparison between the Middle Drum hybrid energy spectrum and scintillator Surface Detector (SD) spectrum is also shown.

Sub-grid scale precipitation in ALCMs: re-assessing the land surface sensitivity using a single column model

NASA Astrophysics Data System (ADS)

Pitman, Andrew J.; Yang, Zong-Liang; Henderson-Sellers, Ann

1993-10-01

The sensitivity of a land surface scheme to the distribution of precipitation within a general circulation model's grid element is investigated. Earlier experiments which showed considerable sensitivity of the runoff and evaporation simulation to the distribution of precipitation are repeated in the light of other results which show no sensitivity of evaporation to the distribution of precipitation. Results show that while the earlier results over-estimated the sensitivity of the surface hydrology to the precipitation distribution, the general conclusion that the system is sensitive is supported. It is found that changing the distribution of precipitation from falling over 100% of the grid square to falling over 10% leads to a reduction in evaporation from 1578 mm y-1 to 1195 mm y -1 while runoff increases from 278 mm y-1 to 602 mm y-1. The sensitivity is explained in terms of evaporation being dominated by available energy when precipitation falls over nearly the entire grid square, but by moisture availability (mainly intercepted water) when it falls over little of the grid square. These results also indicate that earlier work using stand-alone forcing to drive land surface schemes ‘off-line’, and to investigate the sensitivity of land surface codes to various parameters, leads to results which are non-repeatable in single column simulations.

Vibrational studies of Thyroxine hormone: Comparative study with quantum chemical calculations

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Devi, Th. Gomti

2017-11-01

The FTIR and Raman techniques have been used to record spectra of Thyroxine. The stable geometrical parameters and vibrational wave numbers were calculated based on potential energy distribution (PED) using vibrational energy distribution analysis (VEDA) program. The vibrational energies are assigned to monomer, chain dimer and cyclic dimers of this molecule using the basis set B3LYP/LANL2DZ. The computational scaled frequencies are in good agreements with the experimental results. The study is extended to calculate the HOMO-LUMO energy gap, Molecular Electrostatic Potential (MEP) surface, hardness (η), chemical potential (μ), Global electrophilicity index (ω) and different thermo dynamical properties of Thyroxine in different states. The calculated HOMO-LUMO energies show the charge transfer occurs within the molecule. The calculated Natural bond orbital (NBO) analysis confirms the presence of intra-molecular charge transfer as well as the hydrogen bonding interaction.

Quantum Scattering Study of Ro-Vibrational Excitations in N+N(sub 2) Collisions under Re-entry Conditions

NASA Technical Reports Server (NTRS)

Wang, Dunyou; Stallcop, James R.; Dateo, Christopher E.; Schwenke, David W.; Huo, Winifred M.

2004-01-01

A three-dimensional time-dependent quantum dynamics approach using a recently developed ab initio potential energy surface is applied to study ro-vibrational excitation in N+N2 exchange scattering for collision energies in the range 2.1- 3.2 eV. State-to-state integral exchange cross sections are examined to determine the distribution of excited rotational states of N(sub 2). The results demonstrate that highly-excited rotational states are produced by exchange scattering and furthermore, that the maximum value of (Delta)j increases rapidly with increasing collision energies. Integral exchange cross sections and exchange rate constants for excitation to the lower (upsilon = 0-3) vibrational energy levels are presented as a function of the collision energy. Excited-vibrational-state distributions for temperatures at 2,000 K and 10,000 K are included.

Ionic Size Effects: Generalized Boltzmann Distributions, Counterion Stratification, and Modified Debye Length.

PubMed

Liu, Bo; Liu, Pei; Xu, Zhenli; Zhou, Shenggao

2013-10-01

Near a charged surface, counterions of different valences and sizes cluster; and their concentration profiles stratify. At a distance from such a surface larger than the Debye length, the electric field is screened by counterions. Recent studies by a variational mean-field approach that includes ionic size effects and by Monte Carlo simulations both suggest that the counterion stratification is determined by the ionic valence-to-volume ratios. Central in the mean-field approach is a free-energy functional of ionic concentrations in which the ionic size effects are included through the entropic effect of solvent molecules. The corresponding equilibrium conditions define the generalized Boltzmann distributions relating the ionic concentrations to the electrostatic potential. This paper presents a detailed analysis and numerical calculations of such a free-energy functional to understand the dependence of the ionic charge density on the electrostatic potential through the generalized Boltzmann distributions, the role of ionic valence-to-volume ratios in the counterion stratification, and the modification of Debye length due to the effect of ionic sizes.

Ionic Size Effects: Generalized Boltzmann Distributions, Counterion Stratification, and Modified Debye Length

PubMed Central

Liu, Bo; Liu, Pei; Xu, Zhenli; Zhou, Shenggao

2013-01-01

Near a charged surface, counterions of different valences and sizes cluster; and their concentration profiles stratify. At a distance from such a surface larger than the Debye length, the electric field is screened by counterions. Recent studies by a variational mean-field approach that includes ionic size effects and by Monte Carlo simulations both suggest that the counterion stratification is determined by the ionic valence-to-volume ratios. Central in the mean-field approach is a free-energy functional of ionic concentrations in which the ionic size effects are included through the entropic effect of solvent molecules. The corresponding equilibrium conditions define the generalized Boltzmann distributions relating the ionic concentrations to the electrostatic potential. This paper presents a detailed analysis and numerical calculations of such a free-energy functional to understand the dependence of the ionic charge density on the electrostatic potential through the generalized Boltzmann distributions, the role of ionic valence-to-volume ratios in the counterion stratification, and the modification of Debye length due to the effect of ionic sizes. PMID:24465094

Calculation of absolute protein-ligand binding free energy using distributed replica sampling.

PubMed

Rodinger, Tomas; Howell, P Lynne; Pomès, Régis

2008-10-21

Distributed replica sampling [T. Rodinger et al., J. Chem. Theory Comput. 2, 725 (2006)] is a simple and general scheme for Boltzmann sampling of conformational space by computer simulation in which multiple replicas of the system undergo a random walk in reaction coordinate or temperature space. Individual replicas are linked through a generalized Hamiltonian containing an extra potential energy term or bias which depends on the distribution of all replicas, thus enforcing the desired sampling distribution along the coordinate or parameter of interest regardless of free energy barriers. In contrast to replica exchange methods, efficient implementation of the algorithm does not require synchronicity of the individual simulations. The algorithm is inherently suited for large-scale simulations using shared or heterogeneous computing platforms such as a distributed network. In this work, we build on our original algorithm by introducing Boltzmann-weighted jumping, which allows moves of a larger magnitude and thus enhances sampling efficiency along the reaction coordinate. The approach is demonstrated using a realistic and biologically relevant application; we calculate the standard binding free energy of benzene to the L99A mutant of T4 lysozyme. Distributed replica sampling is used in conjunction with thermodynamic integration to compute the potential of mean force for extracting the ligand from protein and solvent along a nonphysical spatial coordinate. Dynamic treatment of the reaction coordinate leads to faster statistical convergence of the potential of mean force than a conventional static coordinate, which suffers from slow transitions on a rugged potential energy surface.

Calculation of absolute protein-ligand binding free energy using distributed replica sampling

NASA Astrophysics Data System (ADS)

Rodinger, Tomas; Howell, P. Lynne; Pomès, Régis

2008-10-01

Distributed replica sampling [T. Rodinger et al., J. Chem. Theory Comput. 2, 725 (2006)] is a simple and general scheme for Boltzmann sampling of conformational space by computer simulation in which multiple replicas of the system undergo a random walk in reaction coordinate or temperature space. Individual replicas are linked through a generalized Hamiltonian containing an extra potential energy term or bias which depends on the distribution of all replicas, thus enforcing the desired sampling distribution along the coordinate or parameter of interest regardless of free energy barriers. In contrast to replica exchange methods, efficient implementation of the algorithm does not require synchronicity of the individual simulations. The algorithm is inherently suited for large-scale simulations using shared or heterogeneous computing platforms such as a distributed network. In this work, we build on our original algorithm by introducing Boltzmann-weighted jumping, which allows moves of a larger magnitude and thus enhances sampling efficiency along the reaction coordinate. The approach is demonstrated using a realistic and biologically relevant application; we calculate the standard binding free energy of benzene to the L99A mutant of T4 lysozyme. Distributed replica sampling is used in conjunction with thermodynamic integration to compute the potential of mean force for extracting the ligand from protein and solvent along a nonphysical spatial coordinate. Dynamic treatment of the reaction coordinate leads to faster statistical convergence of the potential of mean force than a conventional static coordinate, which suffers from slow transitions on a rugged potential energy surface.

Transport equations for linear surface waves with random underlying flows

NASA Astrophysics Data System (ADS)

Bal, Guillaume; Chou, Tom

1999-11-01

We define the Wigner distribution and use it to develop equations for linear surface capillary-gravity wave propagation in the transport regime. The energy density a(r, k) contained in waves propagating with wavevector k at field point r is given by dota(r,k) + nabla_k[U_⊥(r,z=0) \\cdotk + Ω(k)]\\cdotnabla_ra [13pt] \\: hspace1in - (nabla_r\\cdotU_⊥)a - nabla_r(k\\cdotU_⊥)\\cdotnabla_ka = Σ(δU^2) where U_⊥(r, z=0) is a slowly varying surface current, and Ω(k) = √(k^3+k)tanh kh is the free capillary-gravity dispersion relation. Note that nabla_r\\cdotU_⊥(r,z=0) neq 0, and that the surface currents exchange energy density with the propagating waves. When an additional weak random current √\\varepsilon δU(r/\\varepsilon) varying on the scale of k-1 is included, we find an additional scattering term Σ(δU^2) as a function of correlations in δU. Our results can be applied to the study of surface wave energy transport over a turbulent ocean.

Primary spectrum and composition with IceCube/IceTop

NASA Astrophysics Data System (ADS)

Gaisser, Thomas K.; IceCube Collaboration

2016-10-01

IceCube, with its surface array IceTop, detects three different components of extensive air showers: the total signal at the surface, GeV muons in the periphery of the showers and TeV muons in the deep array of IceCube. The spectrum is measured with high resolution from the knee to the ankle with IceTop. Composition and spectrum are extracted from events seen in coincidence by the surface array and the deep array of IceCube. The muon lateral distribution at the surface is obtained from the data and used to provide a measurement of the muon density at 600 meters from the shower core up to 30 PeV. Results are compared to measurements from other experiments to obtain an overview of the spectrum and composition over an extended range of energy. Consistency of the surface muon measurements with hadronic interaction models and with measurements at higher energy is discussed.

Design method of LED rear fog lamp based on freeform micro-surface reflectors

NASA Astrophysics Data System (ADS)

Yu, Jindong; Wu, Heng

2017-11-01

We propose a practical method for the design of a light-emitting diode (LED) rear fog lamp based on freeform micro-surface reflectors. The lamp consists of nine LEDs and each of them has a freeform micro-surface reflector correspondingly. The micro-surface reflector design includes three steps. An initial freeform reflector is first built based on the light energy maps. The micro-surface reflector is then constructed on the bias of the initial one. Finally, a two-step method is designed to optimize the micro-surface reflector. With the proposed method, a module is designed and LCW DURIS E5 LED source whose emitting surface is 5.7 mm × 3.0 mm is adopted for simulation. A prototype is also assembled and fabricated to verify the real performance. Both the simulation and experimental results demonstrate that the luminous intensity distribution can well fulfill the requirements of ECE No.38 regulation. Furthermore, more than 79% energy can be saved when compared with the rear fog lamps using conventional sources.

Sea ice - atmosphere interaction: Application of multispectral satellite data in polar surface energy flux estimates

NASA Technical Reports Server (NTRS)

Steffen, Konrad; Schweiger, A.; Maslanik, J.; Key, J.; Haefliger, M.; Weaver, R.

1991-01-01

In the past six months, work has continued on energy flux sensitivity studies, ice surface temperature retrievals, corrections to Advanced Very High Resolution Radiometer (AVHRR) thermal infrared data, modelling of cloud fraction retrievals, and radiation climatologies. We tentatively conclude that the SSM/I may not provide accurate enough estimates of ice concentration and type to improve our shorter term energy flux estimates. SSM/I derived parameters may still be applicable in longer term climatological flux characterizations. We hold promise for a system coupling observation to a ice deformation model. Such a model may provide information on ice distribution which can be used in energy flux calculations. Considerable variation was found in modelled energy flux estimates when bulk transfer coefficients are modulated by lead fetch. It is still unclear what the optimum formulation is and this will be the subject of further work. Data sets for ice surface temperature retrievals were assembled and preliminary data analysis was started. Finally, construction of a conceptual framework for further modelling of the Arctic radiation flux climatology was started.

The power of runoff

NASA Astrophysics Data System (ADS)

Wörman, A.; Lindström, G.; Riml, J.

2017-05-01

Although the potential energy of surface water is a small part of Earth's energy budget, this highly variable physical property is a key component in the terrestrial hydrologic cycle empowering geomorphological and hydrological processes throughout the hydrosphere. By downscaling of the daily hydrometeorological data acquired in Sweden over the last half-century this study quantifies the spatial and temporal distribution of the dominating energy components in terrestrial hydrology, including the frictional resistance in surface water and groundwater as well as hydropower. The energy consumed in groundwater circulation was found to be 34.6 TWh/y or a heat production of approximately 13% of the geothermal heat flux. Significant climate driven, periodic fluctuations in the power of runoff, stream flows and groundwater circulation were revealed that have not previously been documented. We found that the runoff power ranged from 173 to 260 TWh/y even when averaged over the entire surface of Sweden in a five-year moving window. We separated short-term fluctuations in runoff due to precipitation filtered through the watershed from longer-term seasonal and climate driven modes. Strong climate driven correlations between the power of runoff and climate indices, wind and solar intensity were found over periods of 3.6 and 8 years. The high covariance that we found between the potential energy of surface water and wind energy implies significant challenges for the combination of these renewable energy sources.

Distributed parameterization of complex terrain

NASA Astrophysics Data System (ADS)

Band, Lawrence E.

1991-03-01

This paper addresses the incorporation of high resolution topography, soils and vegetation information into the simulation of land surface processes in atmospheric circulation models (ACM). Recent work has concentrated on detailed representation of one-dimensional exchange processes, implicitly assuming surface homogeneity over the atmospheric grid cell. Two approaches that could be taken to incorporate heterogeneity are the integration of a surface model over distributed, discrete portions of the landscape, or over a distribution function of the model parameters. However, the computational burden and parameter intensive nature of current land surface models in ACM limits the number of independent model runs and parameterizations that are feasible to accomplish for operational purposes. Therefore, simplications in the representation of the vertical exchange processes may be necessary to incorporate the effects of landscape variability and horizontal divergence of energy and water. The strategy is then to trade off the detail and rigor of point exchange calculations for the ability to repeat those calculations over extensive, complex terrain. It is clear the parameterization process for this approach must be automated such that large spatial databases collected from remotely sensed images, digital terrain models and digital maps can be efficiently summarized and transformed into the appropriate parameter sets. Ideally, the landscape should be partitioned into surface units that maximize between unit variance while minimizing within unit variance, although it is recognized that some level of surface heterogeneity will be retained at all scales. Therefore, the geographic data processing necessary to automate the distributed parameterization should be able to estimate or predict parameter distributional information within each surface unit.

Effect of Coulomb collision on the negative ion extraction mechanism in negative ion sources.

PubMed

Goto, I; Miyamoto, K; Nishioka, S; Mattei, S; Lettry, J; Abe, S; Hatayama, A

2016-02-01

To improve the H(-) ion beam optics, it is necessary to understand the energy relaxation process of surface produced H(-) ions in the extraction region of Cs seeded H(-) ion sources. Coulomb collisions of charged particles have been introduced to the 2D3V-PIC (two dimension in real space and three dimension in velocity space particle-in-cell) model for the H(-) extraction by using the binary collision model. Due to Coulomb collision, the lower energy part of the ion energy distribution function of H(-) ions has been greatly increased. The mean kinetic energy of the surface produced H(-) ions has been reduced to 0.65 eV from 1.5 eV. It has been suggested that the beam optics of the extracted H(-) ion beam is strongly affected by the energy relaxation process due to Coulomb collision.

Thermal dewetting behavior of polystyrene composite thin films with organic-modified inorganic nanoparticles.

PubMed

Kubo, Masaki; Takahashi, Yosuke; Fujii, Takeshi; Liu, Yang; Sugioka, Ken-ichi; Tsukada, Takao; Minami, Kimitaka; Adschiri, Tadafumi

2014-07-29

The thermal dewetting of polystyrene composite thin films with oleic acid-modified CeO2 nanoparticles prepared by the supercritical hydrothermal synthesis method was investigated, varying the nanoparticle concentration (0-30 wt %), film thickness (approximately 50 and 100 nm), and surface energy of silanized silicon substrates on which the composite films were coated. The dewetting behavior of the composite thin films during thermal annealing was observed by an optical microscope. The presence of nanoparticles in the films affected the morphology of dewetting holes, and moreover suppressed the dewetting itself when the concentration was relatively high. It was revealed that there was a critical value of the surface energy of the substrate at which the dewetting occurred. In addition, the spatial distributions of nanoparticles in the composite thin films before thermal annealing were investigated using AFM and TEM. As a result, we found that most of nanoparticles segregated to the surface of the film, and that such distributions of nanoparticles contribute to the stabilization of the films, by calculating the interfacial potential of the films with nanoparticles.

Adhesion of voids to bimetal interfaces with non-uniform energies

DOE PAGES

Zheng, Shijian; Shao, Shuai; Zhang, Jian; ...

2015-10-21

Interface engineering has become an important strategy for designing radiation-resistant materials. Critical to its success is fundamental understanding of the interactions between interfaces and radiation-induced defects, such as voids. Using transmission electron microscopy, here we report an interesting phenomenon in their interaction, wherein voids adhere to only one side of the bimetal interfaces rather than overlapping them. We show that this asymmetrical void-interface interaction is a consequence of differing surface energies of the two metals and non-uniformity in their interface formation energy. Specifically, voids grow within the phase of lower surface energy and wet only the high-interface energy regions. Furthermore,more » because this outcome cannot be accounted for by wetting of interfaces with uniform internal energy, our report provides experimental evidence that bimetal interfaces contain non-uniform internal energy distributions. Ultimately, this work also indicates that to design irradiation-resistant materials, we can avoid void-interface overlap via tuning the configurations of interfaces.« less

Wave energy transfer in elastic half-spaces with soft interlayers.

PubMed

Glushkov, Evgeny; Glushkova, Natalia; Fomenko, Sergey

2015-04-01

The paper deals with guided waves generated by a surface load in a coated elastic half-space. The analysis is based on the explicit integral and asymptotic expressions derived in terms of Green's matrix and given loads for both laminate and functionally graded substrates. To perform the energy analysis, explicit expressions for the time-averaged amount of energy transferred in the time-harmonic wave field by every excited guided or body wave through horizontal planes and lateral cylindrical surfaces have been also derived. The study is focused on the peculiarities of wave energy transmission in substrates with soft interlayers that serve as internal channels for the excited guided waves. The notable features of the source energy partitioning in such media are the domination of a single emerging mode in each consecutive frequency subrange and the appearance of reverse energy fluxes at certain frequencies. These effects as well as modal and spatial distribution of the wave energy coming from the source into the substructure are numerically analyzed and discussed.

Kinesin motor protein as an electrostatic ratchet machine

NASA Astrophysics Data System (ADS)

Tsironis, George; Ciudad, Aleix; Sancho, Jose Maria

2008-03-01

Kinesin and related motor proteins utilize ATP fuel to propel themselves along the external surface of microtubules in a processive and directional fashion. We show that the observed step-like motion is possible through time varying charge distributions furnished by the ATP hydrolysis circle while the static charge configuration on the microtuble provides the guide for motion. Thus, while the chemical hydrolysis energy induces appropriate local conformational changes, the motor translational energy is fundamentally electrostatic. Numerical simulations of the mechanical equations of motion show that processivity and directionality are direct consequences of the ATP-dependent electrostatic interaction between the different charge distributions of kinesin and microtubule. Treating proterins as continuous dielectric media and using a Green's function formalism we find analytical expressions for the electrostatic energy in the vicinity of the protein surfaces. We calculate the Bjerrum length in the interior of the protein and analyze its dependence on the charge proximity to the protein interface. We apply these results to kinesin and estimate the pure electrostatic ATP-ADP interaction to be larger than 2k T.

Density functional theory study of defect energies and space charge distribution at a solid-oxide electrolyte surface

NASA Astrophysics Data System (ADS)

Han, Chu; Bongiorno, Angelo

2014-03-01

Yttrium-doped barium zirconate (BZY) is a proton conducting electrolyte forming a class of novel materials for new generation of solid oxide fuel cells, for hydrogen separation and purification, and for electrolysis of water. Here we use density functional theory calculations to compute the energy of protons and oxygen vacancies at the surface and in the bulk of lightly Y-doped BZY materials. We found that protons are energetically more stable at the surface termination than in the bulk of BZY by about 1 eV. In contrast, doubly-positively charged oxygen vacancies are found to form iso-energetic defects at both the terminal surface layer and in the bulk of BZY, while in the sub-surface region the defect energy raises by about 1 eV with respect to the value in the bulk. The energetic behavior of protons and oxygen vacancies in the near surface region of BZY is attributed to the competition of strain and electrostatic effects. Lattice model representations of BZY surfaces are then used in combination with Monte Carlo simulations to solve the Poisson-Boltzmann equation and investigate the implication of the results above on the structure of the space charge region at the surface of BZY materials.

Molecular dynamics analysis of the influence of Coulomb and van der Waals interactions on the work of adhesion at the solid-liquid interface

NASA Astrophysics Data System (ADS)

Surblys, Donatas; Leroy, Frédéric; Yamaguchi, Yasutaka; Müller-Plathe, Florian

2018-04-01

We investigated the solid-liquid work of adhesion of water on a model silica surface by molecular dynamics simulations, where a methodology previously developed to determine the work of adhesion through thermodynamic integration was extended to a system with long-range electrostatic interactions between solid and liquid. In agreement with previous studies, the work of adhesion increased when the magnitude of the surface polarity was increased. On the other hand, we found that when comparing two systems with and without solid-liquid electrostatic interactions, which were set to have approximately the same total solid-liquid interfacial energy, former had a significantly smaller work of adhesion and a broader distribution in the interfacial energies, which has not been previously reported in detail. This was explained by the entropy contribution to the adhesion free energy; i.e., the former with a broader energy distribution had a larger interfacial entropy than the latter. While the entropy contribution to the work of adhesion has already been known, as a work of adhesion itself is free energy, these results indicate that, contrary to common belief, wetting behavior such as the contact angle is not only governed by the interfacial energy but also significantly affected by the interfacial entropy. Finally, a new interpretation of interfacial entropy in the context of solid-liquid energy variance was offered, from which a fast way to qualitatively estimate the work of adhesion was also presented.

An Analysis of the Effect of Surface Heat Exchange on the Thermal Behavior of an Idealized Aquifer Thermal Energy Storage System

NASA Astrophysics Data System (ADS)

Güven, O.; Melville, J. G.; Molz, F. J.

1983-06-01

Analytical expressions are derived for the temperature distribution and the mean temperature of an idealized aquifer thermal energy storage (ATES) system, taking into account the heat exchange at the ground surface and the finite thickness of the overlying layer above the storage aquifer. The analytical expressions for the mean temperature may be used to obtain rough estimates of first-cycle recovery factors for preliminary evaluations of shallow confined or unconfined ATES systems. The results, which are presented in nondimensional plots, indicate that surface heat exchange may have a significant influence on the thermal behavior of shallow ATES systems. Thus it is suggested that the effects of surface heat exchange should be considered carefully and included in the detailed analyses of such ATES systems.

Sheath energy transmission in a collisional plasma with collisionless sheath

DOE PAGES

Tang, Xian-Zhu; Guo, Zehua

2015-10-16

Sheath energy transmission governs the plasma energy exhaust onto a material surface. The ion channel is dominated by convection, but the electron channel has a significant thermal conduction component, which is dominated by the Knudsen layer effect in the presence of an absorbing wall. First-principle kinetic simulations also reveal a robustly supersonic sheath entry flow. The ion sheath energy transmission and the sheath potential are accurately predicted by a sheath model of truncated bi-Maxwellian electron distribution. The electron energy transmission is further enhanced by a parallel heat flux of the perpendicular degrees of freedom.

Calculations of the heights, periods, profile parameters, and energy spectra of wind waves

NASA Technical Reports Server (NTRS)

Korneva, L. A.

1975-01-01

Sea wave behavior calculations require the precalculation of wave elements as well as consideration of the spectral functions of ocean wave formation. The spectrum of the random wave process is largely determined by the distribution of energy in the actual wind waves observed on the surface of the sea as expressed in statistical and spectral characteristics of the sea swell.

Energy dissipation in plasma treated Nb and Secondary Electron Emission for modeling of multipactor discharges

NASA Astrophysics Data System (ADS)

Samolov, Ana; Popovic, Svetozar; Vuskovic, Leposava; Basovic, Milos; Cuckov, Filip; Raitses, Yevgeny; Kaganovich, Igor

2013-09-01

Electron-induced Secondary Electron Emission (SEE) is important in many gas discharge applications such as Hall thrusters, surface and multipactor discharges. Often they present the inhibiting phenomena in designing and operating of these systems, examples being the Superconducting Radio Frequency (SRF) accelerator cavities. The multipactor discharges depend on the resonant field configuration and on the SEE from the cavity surface. SEE is proportional to the energy dissipated by the primary electrons near the surface. Our analysis of energy spectra of secondary electrons indicates that the fraction of dissipated energy of primary electrons in solid reaches the maximum at the primary energies that produce the maximum yield. The better understanding of this mechanism is crucial for successful modeling of the multipactor discharge and design of vacuum electronic devices. We have developed an experimental set up to measure energy distribution of SEE from Nb coupons under different incident angles, since Nb is used for manufacturing of SRF accelerating cavities. Samples are placed in carousel target manifolds which are manipulated by robotic arm providing multiple degrees of freedom of a whole target system. Work supported by JSA/DOE contract No. DE-AC05-06OR23177.

Formation of donors in germanium–silicon alloys implanted with hydrogen ions with different energies

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

Pokotilo, Yu. M., E-mail: Pokotilo@bsu.by; Petukh, A. N.; Litvinov, V. V.

2016-08-15

The distributions of hydrogen-containing donors in Ge{sub 1–x}Si{sub x} (0 ≤ x ≤ 0.06) alloys implanted with hydrogen ions with an energy of 200 and 300 keV and a dose of 1 × 10{sup 15} cm{sup –2} are studied. It is established that, at the higher ion energy, the limiting donor concentration after postimplantation heat treatment (275°C) is attained within ~30 min and, at the lower energy, within ~320 min. In contrast to donors formed near the surface, a portion of hydrogen-containing donors formed upon the implantation of ions with the higher energy possess the property of bistability. The limitingmore » donor concentration is independent of the ion energy, but decreases from 1.3 × 10{sup 16} to 1.5 × 10{sup 15} cm{sup –3}, as the Si impurity content in the alloy is increased from x = 0.008 to x = 0.062. It is inferred that the observed differences arise from the participation of the surface in the donor formation process, since the surface significantly influences defect-formation processes involving radiation-induced defects, whose generation accompanies implantation.« less

Estimation of the Relationship Between Remotely Sensed Anthropogenic Heat Discharge and Building Energy Use

NASA Technical Reports Server (NTRS)

Zhou, Yuyu; Weng, Qihao; Gurney, Kevin R.; Shuai, Yanmin; Hu, Xuefei

2012-01-01

This paper examined the relationship between remotely sensed anthropogenic heat discharge and energy use from residential and commercial buildings across multiple scales in the city of Indianapolis, Indiana, USA. The anthropogenic heat discharge was estimated with a remote sensing-based surface energy balance model, which was parameterized using land cover, land surface temperature, albedo, and meteorological data. The building energy use was estimated using a GIS-based building energy simulation model in conjunction with Department of Energy/Energy Information Administration survey data, the Assessor's parcel data, GIS floor areas data, and remote sensing-derived building height data. The spatial patterns of anthropogenic heat discharge and energy use from residential and commercial buildings were analyzed and compared. Quantitative relationships were evaluated across multiple scales from pixel aggregation to census block. The results indicate that anthropogenic heat discharge is consistent with building energy use in terms of the spatial pattern, and that building energy use accounts for a significant fraction of anthropogenic heat discharge. The research also implies that the relationship between anthropogenic heat discharge and building energy use is scale-dependent. The simultaneous estimation of anthropogenic heat discharge and building energy use via two independent methods improves the understanding of the surface energy balance in an urban landscape. The anthropogenic heat discharge derived from remote sensing and meteorological data may be able to serve as a spatial distribution proxy for spatially-resolved building energy use, and even for fossil-fuel CO2 emissions if additional factors are considered.

Surface waves generated by shallow underwater explosions

NASA Technical Reports Server (NTRS)

Falade, A.; Holt, M.

1978-01-01

Surface water waves generated by surface and near surface point explosions are calculated. Taking the impulse distribution imparted at the water surface by the explosion as the overriding mechanism for transferring energy of the explosive to surface wave motion, the linearized theory of Kranzer and Keller is used to obtain the wave displacement in the far field. The impulse distribution is obtained by integrating the pressure wave over an appropriate time interval on a horizontal surface just beneath the undisturbed water surface. For surface explosions, a modified form of the similarity method first used by Collins and Holt is used to obtain the flow field. In the case of submerged explosions, the flow field is estimated by making necessary modifications to Sedov's similarity solution to account for the venting that accompanies the interaction of the leading (blast) wave with the ocean surface. Surface waves generated by a charge at six depths of placement (0.15 m, 0.30 m, 0.61 m, 0.91 m, 1.37 m, 3.05 m) are considered in addition to surface explosions. The results seem to support the existence of an upper critical depth phenomenon (of the type already established for chemical explosions) for point (nuclear) explosions.

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

Yang, Qingcheng, E-mail: qiy9@pitt.edu; To, Albert C., E-mail: albertto@pitt.edu

Surface effects have been observed to contribute significantly to the mechanical response of nanoscale structures. The newly proposed energy-based coarse-grained atomistic method Multiresolution Molecular Mechanics (MMM) (Yang, To (2015), ) is applied to capture surface effect for nanosized structures by designing a surface summation rule SR{sup S} within the framework of MMM. Combined with previously proposed bulk summation rule SR{sup B}, the MMM summation rule SR{sup MMM} is completed. SR{sup S} and SR{sup B} are consistently formed within SR{sup MMM} for general finite element shape functions. Analogous to quadrature rules in finite element method (FEM), the key idea to themore » good performance of SR{sup MMM} lies in that the order or distribution of energy for coarse-grained atomistic model is mathematically derived such that the number, position and weight of quadrature-type (sampling) atoms can be determined. Mathematically, the derived energy distribution of surface area is different from that of bulk region. Physically, the difference is due to the fact that surface atoms lack neighboring bonding. As such, SR{sup S} and SR{sup B} are employed for surface and bulk domains, respectively. Two- and three-dimensional numerical examples using the respective 4-node bilinear quadrilateral, 8-node quadratic quadrilateral and 8-node hexahedral meshes are employed to verify and validate the proposed approach. It is shown that MMM with SR{sup MMM} accurately captures corner, edge and surface effects with less 0.3% degrees of freedom of the original atomistic system, compared against full atomistic simulation. The effectiveness of SR{sup MMM} with respect to high order element is also demonstrated by employing the 8-node quadratic quadrilateral to solve a beam bending problem considering surface effect. In addition, the introduced sampling error with SR{sup MMM} that is analogous to numerical integration error with quadrature rule in FEM is very small. - Highlights: • Surface effect captured by Multiresolution Molecular Mechanics (MMM) is presented. • A novel surface summation rule within the framework of MMM is proposed. • Surface, corner and edges effects are accuterly captured in two and three dimension. • MMM with less 0.3% degrees of freedom of atomistics reproduces atomistic results.« less

Modelling deuterium release during thermal desorption of D +-irradiated tungsten

NASA Astrophysics Data System (ADS)

Poon, M.; Haasz, A. A.; Davis, J. W.

2008-03-01

Thermal desorption profiles were modelled based on SIMS measurements of implantation profiles and using the multi-trap diffusion code TMAP7 [G.R. Longhurst, TMAP7: Tritium Migration Analysis Program, User Manual, Idaho National Laboratory, INEEL/EXT-04-02352 (2004)]. The thermal desorption profiles were the result of 500 eV/D + irradiations on single crystal tungsten at 300 and 500 K to fluences of 10 22-10 24 D +/m 2. SIMS depth profiling was performed after irradiation to obtain the distribution of trapped D within the top 60 nm of the surface. Thermal desorption spectroscopy (TDS) was performed subsequently to obtain desorption profiles and to extract the total trapped D inventory. The SIMS profiles were calibrated to give D concentrations. To account for the total trapped D inventory measured by TDS, SIMS depth distributions were used in the near-surface (surface to 30 nm), NRA measurements [V.Kh. Alimov, J. Roth, M. Mayer, J. Nucl. Mater. 337-339 (2005) 619] were used in the range 1-7 μm, and a linear drop in the D distribution was assumed in the intermediate sub-surface region (˜30 nm to 1 μm). Traps were assumed to be saturated so that the D distribution also represented the trap distribution. Three trap energies, 1.07 ± 0.03, 1.34 ± 0.03 and 2.1 ± 0.05 eV were required to model the 520, 640 and 900 K desorption peaks, respectively. The 1.34 and 1.07 eV traps correspond to trapping of a first and second D atom at a vacancy, respectively, while the 2.1 eV trap corresponds to atomic D trapping at a void. A fourth trap energy of 0.65 eV was used to fit the 400 K desorption peak observed by Quastel et al. [A.D. Quastel, J.W. Davis, A.A. Haasz, R.G. Macaulay-Newcombe, J. Nucl. Mater. 359 (2006) 8].

Diagnostics of microwave assisted electron cyclotron resonance plasma source for surface modification of nylon 6

NASA Astrophysics Data System (ADS)

More, Supriya E.; Das, Partha Sarathi; Bansode, Avinash; Dhamale, Gayatri; Ghorui, S.; Bhoraskar, S. V.; Sahasrabudhe, S. N.; Mathe, Vikas L.

2018-01-01

Looking at the increasing scope of plasma processing of materials surface, here we present the development and diagnostics of a microwave assisted Electron Cyclotron Resonance (ECR) plasma system suitable for surface modification of polymers. Prior to the surface-treatment, a detailed diagnostic mapping of the plasma parameters throughout the reactor chamber was carried out by using single and double Langmuir probe measurements in Ar plasma. Conventional analysis of I-V curves as well as the elucidation form of the Electron Energy Distribution Function (EEDF) has become the source of calibration of plasma parameters in the reaction chamber. The high energy tail in the EEDF of electron temperature is seen to extend beyond 60 eV, at much larger distances from the ECR zone. This proves the suitability of the rector for plasma processing, since the electron energy is much beyond the threshold energy of bond breaking in most of the polymers. Nylon 6 is used as a representative candidate for surface processing in the presence of Ar, H2 + N2, and O2 plasma, treated at different locations inside the plasma chamber. In a typical case, the work of adhesion is seen to almost get doubled when treated with oxygen plasma. Morphology of the plasma treated surface and its hydrophilicity are discussed in view of the variation in electron density and electron temperature at these locations. Nano-protrusions arising from plasma treatment are set to be responsible for the hydrophobicity. Chemical sputtering and physical sputtering are seen to influence the surface morphology on account of sufficient electron energies and increased plasma potential.

Cleaner for Solar-Collector Covers

NASA Technical Reports Server (NTRS)

Frickland, P. O.; Cleland, E. L.

1983-01-01

Simple self-contained cleaning system proposed for solar collectors or solar-collector protective domes. Perforated transparent plastic cap attached to top of protective dome in heliostat solar-energy collection system distributes cleaning fluid over surface of dome without blocking significant fraction of solar radiation.

Internal Physical Features of a Land Surface Model Employing a Tangent Linear Model

NASA Technical Reports Server (NTRS)

Yang, Runhua; Cohn, Stephen E.; daSilva, Arlindo; Joiner, Joanna; Houser, Paul R.

1997-01-01

The Earth's land surface, including its biomass, is an integral part of the Earth's weather and climate system. Land surface heterogeneity, such as the type and amount of vegetative covering., has a profound effect on local weather variability and therefore on regional variations of the global climate. Surface conditions affect local weather and climate through a number of mechanisms. First, they determine the re-distribution of the net radiative energy received at the surface, through the atmosphere, from the sun. A certain fraction of this energy increases the surface ground temperature, another warms the near-surface atmosphere, and the rest evaporates surface water, which in turn creates clouds and causes precipitation. Second, they determine how much rainfall and snowmelt can be stored in the soil and how much instead runs off into waterways. Finally, surface conditions influence the near-surface concentration and distribution of greenhouse gases such as carbon dioxide. The processes through which these mechanisms interact with the atmosphere can be modeled mathematically, to within some degree of uncertainty, on the basis of underlying physical principles. Such a land surface model provides predictive capability for surface variables including ground temperature, surface humidity, and soil moisture and temperature. This information is important for agriculture and industry, as well as for addressing fundamental scientific questions concerning global and local climate change. In this study we apply a methodology known as tangent linear modeling to help us understand more deeply, the behavior of the Mosaic land surface model, a model that has been developed over the past several years at NASA/GSFC. This methodology allows us to examine, directly and quantitatively, the dependence of prediction errors in land surface variables upon different vegetation conditions. The work also highlights the importance of accurate soil moisture information. Although surface variables are predicted imperfectly due to inherent uncertainties in the modeling process, our study suggests how satellite observations can be combined with the model, through land surface data assimilation, to improve their prediction.

Using a spatially-distributed hydrologic biogeochemistry model with nitrogen transport to study the spatial variation of carbon stocks and fluxes in a Critical Zone Observatory

NASA Astrophysics Data System (ADS)

Shi, Y.; Eissenstat, D. M.; He, Y.; Davis, K. J.

2017-12-01

Most current biogeochemical models are 1-D and represent one point in space. Therefore, they cannot resolve topographically driven land surface heterogeneity (e.g., lateral water flow, soil moisture, soil temperature, solar radiation) or the spatial pattern of nutrient availability. A spatially distributed forest biogeochemical model with nitrogen transport, Flux-PIHM-BGC, has been developed by coupling a 1-D mechanistic biogeochemical model Biome-BGC (BBGC) with a spatially distributed land surface hydrologic model, Flux-PIHM, and adding an advection dominated nitrogen transport module. Flux-PIHM is a coupled physically based model, which incorporates a land-surface scheme into the Penn State Integrated Hydrologic Model (PIHM). The land surface scheme is adapted from the Noah land surface model, and is augmented by adding a topographic solar radiation module. Flux-PIHM is able to represent the link between groundwater and the surface energy balance, as well as land surface heterogeneities caused by topography. In the coupled Flux-PIHM-BGC model, each Flux-PIHM model grid couples a 1-D BBGC model, while nitrogen is transported among model grids via surface and subsurface water flow. In each grid, Flux-PIHM provides BBGC with soil moisture, soil temperature, and solar radiation, while BBGC provides Flux-PIHM with spatially-distributed leaf area index. The coupled Flux-PIHM-BGC model has been implemented at the Susquehanna/Shale Hills Critical Zone Observatory. The model-predicted aboveground vegetation carbon and soil carbon distributions generally agree with the macro patterns observed within the watershed. The importance of abiotic variables (including soil moisture, soil temperature, solar radiation, and soil mineral nitrogen) in predicting aboveground carbon distribution is calculated using a random forest. The result suggests that the spatial pattern of aboveground carbon is controlled by the distribution of soil mineral nitrogen. A Flux-PIHM-BGC simulation without the nitrogen transport module is also executed. The model without nitrogen transport fails in predicting the spatial patterns of vegetation carbon, which indicates the importance of having a nitrogen transport module in spatially distributed ecohydrologic modeling.

Energy loss and inelastic diffraction of fast atoms at grazing incidence

NASA Astrophysics Data System (ADS)

Roncin, Philippe; Debiossac, Maxime; Oueslati, Hanene; Raouafi, Fayçal

2018-07-01

The diffraction of fast atoms at grazing incidence on crystal surfaces (GIFAD) was first interpreted only in terms of elastic diffraction from a perfectly periodic rigid surface with atoms fixed at equilibrium positions. Recently, a new approach has been proposed, referred here as the quantum binary collision model (QBCM). The QBCM takes into account both the elastic and inelastic momentum transfers via the Lamb-Dicke probability. It suggests that the shape of the inelastic diffraction profiles are log-normal distributions with a variance proportional to the nuclear energy loss deposited on the surface. For keV Neon atoms impinging on a LiF(0 0 1) surface under an incidence angle θ , the predictions of the QBCM in its analytic version are compared with numerical trajectory simulations. Some of the assumptions such as the planar continuous form, the possibility to neglect the role of lithium atoms and the influence of temperature are investigated. A specific energy loss dependence ΔE ∝θ7 is identified in the quasi-elastic regime merging progressively to the classical onset ΔE ∝θ3 . The ratio of these two predictions highlights the role of quantum effects in the energy loss.

Proton depth dose distribution: 3-D calculation of dose distributions from solar flare irradiation

NASA Astrophysics Data System (ADS)

Leavitt, Dennis D.

1990-11-01

Relative depth dose distribution to the head from 3 typical solar flare proton events were calculated for 3 different exposure geometries: (1) single directional radiation incident upon a fixed head; (2) single directional radiation incident upon head rotating axially (2-D rotation); and (3) omnidirectional radiation incident upon head (3-D rotation). Isodose distributions in the transverse plane intersecting isocenter are presented for each of the 3 solar flare events in all 3 exposure geometries. In all 3 calculation configurations the maximum predicted dose occurred on the surface of the head. The dose at the isocenter of the head relative to the surface dose for the 2-D and 3-D rotation geometries ranged from 2 to 19 percent, increasing with increasing energy of the event. The calculations suggest the superficially located organs (lens of the eye and skin) are at greatest risk for the proton events studied here.

Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111).

PubMed

Kroes, Geert-Jan; Pavanello, Michele; Blanco-Rey, María; Alducin, Maite; Auerbach, Daniel J

2014-08-07

Energy loss from the translational motion of an atom or molecule impinging on a metal surface to the surface may determine whether the incident particle can trap on the surface, and whether it has enough energy left to react with another molecule present at the surface. Although this is relevant to heterogeneous catalysis, the relative extent to which energy loss of hot atoms takes place to phonons or electron-hole pair (ehp) excitation, and its dependence on the system's parameters, remain largely unknown. We address these questions for two systems that present an extreme case of the mass ratio of the incident atom to the surface atom, i.e., H + Cu(111) and H + Au(111), by presenting adiabatic ab initio molecular dynamics (AIMD) predictions of the energy loss and angular distributions for an incidence energy of 5 eV. The results are compared to the results of AIMDEFp calculations modeling energy loss to ehp excitation using an electronic friction ("EF") model applied to the AIMD trajectories, so that the energy loss to the electrons is calculated "post" ("p") the computation of the AIMD trajectory. The AIMD calculations predict average energy losses of 0.38 eV for Cu(111) and 0.13-0.14 eV for Au(111) for H-atoms that scatter from these surfaces without penetrating the surface. These energies closely correspond with energy losses predicted with Baule models, which is suggestive of structure scattering. The predicted adiabatic integral energy loss spectra (integrated over all final scattering angles) all display a lowest energy peak at an energy corresponding to approximately 80% of the average adiabatic energy loss for non-penetrative scattering. In the adiabatic limit, this suggests a way of determining the approximate average energy loss of non-penetratively scattered H-atoms from the integral energy loss spectrum of all scattered H-atoms. The AIMDEFp calculations predict that in each case the lowest energy loss peak should show additional energy loss in the range 0.2-0.3 eV due to ehp excitation, which should be possible to observe. The average non-adiabatic energy losses for non-penetrative scattering exceed the adiabatic losses to phonons by 0.9-1.0 eV. This suggests that for scattering of hyperthermal H-atoms from coinage metals the dominant energy dissipation channel should be to ehp excitation. These predictions can be tested by experiments that combine techniques for generating H-atom beams that are well resolved in translational energy and for detecting the scattered atoms with high energy-resolution.

Search for first harmonic modulation in the right ascension distribution of cosmic rays detected at the Pierre Auger Observatory

NASA Astrophysics Data System (ADS)

Pierre Auger Collaboration; Abreu, P.; Aglietta, M.; Ahn, E. J.; Albuquerque, I. F. M.; Allard, D.; Allekotte, I.; Allen, J.; Allison, P.; Alvarez Castillo, J.; Alvarez-Muñiz, J.; Ambrosio, M.; Aminaei, A.; Anchordoqui, L.; Andringa, S.; Antičić, T.; Aramo, C.; Arganda, E.; Arqueros, F.; Asorey, H.; Assis, P.; Aublin, J.; Ave, M.; Avenier, M.; Avila, G.; Bäcker, T.; Balzer, M.; Barber, K. B.; Barbosa, A. F.; Bardenet, R.; Barroso, S. L. C.; Baughman, B.; Beatty, J. J.; Becker, B. R.; Becker, K. H.; Bellido, J. A.; Benzvi, S.; Berat, C.; Bertou, X.; Biermann, P. L.; Billoir, P.; Blanco, F.; Blanco, M.; Bleve, C.; Blümer, H.; Boháčová, M.; Boncioli, D.; Bonifazi, C.; Bonino, R.; Borodai, N.; Brack, J.; Brogueira, P.; Brown, W. C.; Bruijn, R.; Buchholz, P.; Bueno, A.; Burton, R. E.; Caballero-Mora, K. S.; Caramete, L.; Caruso, R.; Castellina, A.; Cataldi, G.; Cazon, L.; Cester, R.; Chauvin, J.; Chiavassa, A.; Chinellato, J. A.; Chou, A.; Chudoba, J.; Clay, R. W.; Coluccia, M. R.; Conceição, R.; Contreras, F.; Cook, H.; Cooper, M. J.; Coppens, J.; Cordier, A.; Cotti, U.; Coutu, S.; Covault, C. E.; Creusot, A.; Criss, A.; Cronin, J.; Curutiu, A.; Dagoret-Campagne, S.; Dallier, R.; Dasso, S.; Daumiller, K.; Dawson, B. R.; de Almeida, R. M.; de Domenico, M.; de Donato, C.; de Jong, S. J.; de La Vega, G.; de Mello, W. J. M.; de Mello Neto, J. R. T.; de Mitri, I.; de Souza, V.; de Vries, K. D.; Decerprit, G.; Del Peral, L.; Deligny, O.; Dembinski, H.; Denkiewicz, A.; di Giulio, C.; Diaz, J. C.; Díaz Castro, M. L.; Diep, P. N.; Dobrigkeit, C.; D'Olivo, J. C.; Dong, P. N.; Dorofeev, A.; Dos Anjos, J. C.; Dova, M. T.; D'Urso, D.; Dutan, I.; Ebr, J.; Engel, R.; Erdmann, M.; Escobar, C. O.; Etchegoyen, A.; Facal San Luis, P.; Falcke, H.; Farrar, G.; Fauth, A. C.; Fazzini, N.; Ferguson, A. P.; Ferrero, A.; Fick, B.; Filevich, A.; Filipčič, A.; Fliescher, S.; Fracchiolla, C. E.; Fraenkel, E. D.; Fröhlich, U.; Fuchs, B.; Gamarra, R. F.; Gambetta, S.; García, B.; García Gámez, D.; Garcia-Pinto, D.; Gascon, A.; Gemmeke, H.; Gesterling, K.; Ghia, P. L.; Giaccari, U.; Giller, M.; Glass, H.; Gold, M. S.; Golup, G.; Gomez Albarracin, F.; Gómez Berisso, M.; Gonçalves, P.; Gonzalez, D.; Gonzalez, J. G.; Gookin, B.; Góra, D.; Gorgi, A.; Gouffon, P.; Gozzini, S. R.; Grashorn, E.; Grebe, S.; Griffith, N.; Grigat, M.; Grillo, A. F.; Guardincerri, Y.; Guarino, F.; Guedes, G. P.; Hague, J. D.; Hansen, P.; Harari, D.; Harmsma, S.; Harton, J. L.; Haungs, A.; Hebbeker, T.; Heck, D.; Herve, A. E.; Hojvat, C.; Holmes, V. C.; Homola, P.; Hörandel, J. R.; Horneffer, A.; Hrabovský, M.; Huege, T.; Insolia, A.; Ionita, F.; Italiano, A.; Jiraskova, S.; Kadija, K.; Kampert, K. H.; Karhan, P.; Karova, T.; Kasper, P.; Kégl, B.; Keilhauer, B.; Keivani, A.; Kelley, J. L.; Kemp, E.; Kieckhafer, R. M.; Klages, H. O.; Kleifges, M.; Kleinfeller, J.; Knapp, J.; Koang, D.-H.; Kotera, K.; Krohm, N.; Krömer, O.; Kruppke-Hansen, D.; Kuehn, F.; Kuempel, D.; Kulbartz, J. K.; Kunka, N.; La Rosa, G.; Lachaud, C.; Lautridou, P.; Leão, M. S. A. B.; Lebrun, D.; Lebrun, P.; Leigui de Oliveira, M. A.; Lemiere, A.; Letessier-Selvon, A.; Lhenry-Yvon, I.; Link, K.; López, R.; Lopez Agüera, A.; Louedec, K.; Lozano Bahilo, J.; Lucero, A.; Ludwig, M.; Lyberis, H.; Macolino, C.; Maldera, S.; Mandat, D.; Mantsch, P.; Mariazzi, A. G.; Marin, V.; Maris, I. C.; Marquez Falcon, H. R.; Marsella, G.; Martello, D.; Martin, L.; Martínez Bravo, O.; Mathes, H. J.; Matthews, J.; Matthews, J. A. J.; Matthiae, G.; Maurizio, D.; Mazur, P. O.; Medina-Tanco, G.; Melissas, M.; Melo, D.; Menichetti, E.; Menshikov, A.; Mertsch, P.; Meurer, C.; Mićanović, S.; Micheletti, M. I.; Miller, W.; Miramonti, L.; Mollerach, S.; Monasor, M.; Monnier Ragaigne, D.; Montanet, F.; Morales, B.; Morello, C.; Moreno, E.; Moreno, J. C.; Morris, C.; Mostafá, M.; Moura, C. A.; Mueller, S.; Muller, M. A.; Müller, G.; Münchmeyer, M.; Mussa, R.; Navarra, G.; Navarro, J. L.; Navas, S.; Necesal, P.; Nellen, L.; Nelles, A.; Nhung, P. T.; Nierstenhoefer, N.; Nitz, D.; Nosek, D.; Nožka, L.; Nyklicek, M.; Oehlschläger, J.; Olinto, A.; Oliva, P.; Olmos-Gilbaja, V. M.; Ortiz, M.; Pacheco, N.; Pakk Selmi-Dei, D.; Palatka, M.; Pallotta, J.; Palmieri, N.; Parente, G.; Parizot, E.; Parra, A.; Parrisius, J.; Parsons, R. D.; Pastor, S.; Paul, T.; Pech, M.; PeĶala, J.; Pelayo, R.; Pepe, I. M.; Perrone, L.; Pesce, R.; Petermann, E.; Petrera, S.; Petrinca, P.; Petrolini, A.; Petrov, Y.; Petrovic, J.; Pfendner, C.; Phan, N.; Piegaia, R.; Pierog, T.; Pieroni, P.; Pimenta, M.; Pirronello, V.; Platino, M.; Ponce, V. H.; Pontz, M.; Privitera, P.; Prouza, M.; Quel, E. J.; Rautenberg, J.; Ravel, O.; Ravignani, D.; Revenu, B.; Ridky, J.; Risse, M.; Ristori, P.; Rivera, H.; Rivière, C.; Rizi, V.; Robledo, C.; Rodrigues de Carvalho, W.; Rodriguez, G.; Rodriguez Martino, J.; Rodriguez Rojo, J.; Rodriguez-Cabo, I.; Rodríguez-Frías, M. D.; Ros, G.; Rosado, J.; Rossler, T.; Roth, M.; Rouillé-D'Orfeuil, B.; Roulet, E.; Rovero, A. C.; Rühle, C.; Salamida, F.; Salazar, H.; Salina, G.; Sánchez, F.; Santander, M.; Santo, C. E.; Santos, E.; Santos, E. M.; Sarazin, F.; Sarkar, S.; Sato, R.; Scharf, N.; Scherini, V.; Schieler, H.; Schiffer, P.; Schmidt, A.; Schmidt, F.; Schmidt, T.; Scholten, O.; Schoorlemmer, H.; Schovancova, J.; Schovánek, P.; Schroeder, F.; Schulte, S.; Schuster, D.; Sciutto, S. J.; Scuderi, M.; Segreto, A.; Semikoz, D.; Settimo, M.; Shadkam, A.; Shellard, R. C.; Sidelnik, I.; Sigl, G.; Śmiałkowski, A.; Šmída, R.; Snow, G. R.; Sommers, P.; Sorokin, J.; Spinka, H.; Squartini, R.; Stapleton, J.; Stasielak, J.; Stephan, M.; Stutz, A.; Suarez, F.; Suomijärvi, T.; Supanitsky, A. D.; Šuša, T.; Sutherland, M. S.; Swain, J.; Szadkowski, Z.; Szuba, M.; Tamashiro, A.; Tapia, A.; Taşcău, O.; Tcaciuc, R.; Tegolo, D.; Thao, N. T.; Thomas, D.; Tiffenberg, J.; Timmermans, C.; Tiwari, D. K.; Tkaczyk, W.; Todero Peixoto, C. J.; Tomé, B.; Tonachini, A.; Travnicek, P.; Tridapalli, D. B.; Tristram, G.; Trovato, E.; Tueros, M.; Ulrich, R.; Unger, M.; Urban, M.; Valdés Galicia, J. F.; Valiño, I.; Valore, L.; van den Berg, A. M.; Vargas Cárdenas, B.; Vázquez, J. R.; Vázquez, R. A.; Veberič, D.; Verzi, V.; Videla, M.; Villaseñor, L.; Wahlberg, H.; Wahrlich, P.; Wainberg, O.; Warner, D.; Watson, A. A.; Weber, M.; Weidenhaupt, K.; Weindl, A.; Westerhoff, S.; Whelan, B. J.; Wieczorek, G.; Wiencke, L.; Wilczyńska, B.; Wilczyński, H.; Will, M.; Williams, C.; Winchen, T.; Winders, L.; Winnick, M. G.; Wommer, M.; Wundheiler, B.; Yamamoto, T.; Younk, P.; Yuan, G.; Zamorano, B.; Zas, E.; Zavrtanik, D.; Zavrtanik, M.; Zaw, I.; Zepeda, A.; Ziolkowski, M.

2011-03-01

We present the results of searches for dipolar-type anisotropies in different energy ranges above 2.5 × 1017 eV with the surface detector array of the Pierre Auger Observatory, reporting on both the phase and the amplitude measurements of the first harmonic modulation in the right-ascension distribution. Upper limits on the amplitudes are obtained, which provide the most stringent bounds at present, being below 2% at 99% C.L. for EeV energies. We also compare our results to those of previous experiments as well as with some theoretical expectations.

Electronic sputtering of LiF, CaF2, LaF3 and UF4 with 197 MeV Au ions. Is the stoichiometry of atom emission preserved?

NASA Astrophysics Data System (ADS)

Toulemonde, M.; Assmann, W.; Muller, D.; Trautmann, C.

2017-09-01

Sputtering experiments with swift heavy ions in the electronic energy loss regime were performed by using the catcher technique in combination with elastic recoil detection analysis. Four different fluoride targets, LiF, CaF2, LaF3 and UF4 were irradiated in the electronic energy loss regime using 197 MeV Au ions. The angular distribution of particles sputtered from the surface of freshly cleaved LiF and CaF2 single crystals is composed of a broad cosine distribution superimposed by a jet-like peak that appears perpendicular to the surface independent of the angle of beam incidence. For LiF, the particle emission in the entire angular distribution (jet plus broad cosine component) is stoichiometric, whereas for CaF2 the ratio of the sputtered F to Ca particles is at large angles by a factor of two smaller than the stoichiometry of the crystal. For single crystalline LaF3 no jet component is observed and the angular distribution is non-stoichiometric with the number of sputtered F particles being slightly larger than the number of sputtered La particles. In the case of UF4, the target was polycrystalline and had a much rougher surface compared to cleaved crystals. This destroys the appearance of a possible jet component leading to a broad angular distribution. The ratio of sputtered U atoms compared to F atoms is in the order of 1-2, i.e. the number of collected particles on the catcher is also non-stoichiometric. Such unlike behavior of particles sputtered from different fluoride crystals creates new questions.

The impact of solar radiation on the heating and cooling of buildings

NASA Astrophysics Data System (ADS)

Witmer, Lucas

This work focuses on the impact of solar energy on the heating and cooling of buildings. The sun can be the primary driver for building cooling loads as well as a significant source of heat in the winter. Methods are presented for the calculation of solar energy incident on tilted surfaces and the irradiance data source options. A key deficiency in current building energy modeling softwares is reviewed with a demonstration of the impact of calculating for shade on opaque surfaces. Several tools include methods for calculating shade incident on windows, while none do so automatically for opaque surfaces. The resulting calculations for fully irradiated wall surfaces underestimate building energy consumption in the winter and overestimate in the summer by significant margins. A method has been developed for processing and filtering solar irradiance data based on local shading. This method is used to compare situations where a model predictive control system can make poor decisions for building comfort control. An MPC system informed by poor quality solar data will negatively impact comfort in perimeter building zones during the cooling season. The direct component of irradiance is necessary for the calculation of irradiance on a tilted surface. Using graphical analysis and conditional probability distributions, this work demonstrates a proof of concept for estimating direct normal irradiance from a multi-pyranometer array by leveraging inter-surface relationships without directly inverting a sky model.

Observations and simulations of microplastic marine debris in the ocean surface boundary layer

NASA Astrophysics Data System (ADS)

Kukulka, T.; Brunner, K.; Proskurowski, G. K.; Lavender Law, K. L.

2016-02-01

Motivated by observations of buoyant microplastic marine debris (MPMD) in the ocean surface boundary layer (OSBL), this study applies a large eddy simulation model and a parametric one-dimensional column model to examine vertical distributions of MPMD. MPMD is widely distributed in vast regions of the subtropical gyres and has emerged as a major open ocean pollutant whose distribution is subject to upper ocean turbulence. The models capture wind-driven turbulence, Langmuir turbulence (LT), and enhanced turbulent kinetic energy input due to breaking waves (BW). Model results are only consistent with MPMD observations if LT effects are included. Neither BW nor shear-driven turbulence is capable of deeply submerging MPMD, suggesting that the observed vertical MPMD distributions are a characteristic signature of wave-driven LT. Thus, this study demonstrates that LT substantially increases turbulent transport in the OSBL, resulting in deep submergence of buoyant tracers. The parametric model is applied to eleven years of observations in the North Atlantic and North Pacific subtropical gyres to show that surface measurements substantially underestimate MPMD concentrations by a factor of three to thirteen.

Atomic and Molecular Beam Scattering: Characterizing Structure and Dynamics of Hybrid Organic-Semiconductor Interfaces and Introducing Novel Isotope Separation Techniques

NASA Astrophysics Data System (ADS)

Nihill, Kevin John

This thesis details a range of experiments and techniques that use the scattering of atomic beams from surfaces to both characterize a variety of interfaces and harness mass-specific scattering conditions to separate and enrich isotopic components in a mixture of gases. Helium atom scattering has been used to characterize the surface structure and vibrational dynamics of methyl-terminated Ge(111), thereby elucidating the effects of organic termination on a rigid semiconductor interface. Helium atom scattering was employed as a surface-sensitive, non-destructive probe of the surface. By means of elastic gas-surface diffraction, this technique is capable of providing measurements of atomic spacing, step height, average atomic displacement as a function of surface temperature, gas-surface potential well depth, and surface Debye temperature. Inelastic time-of-flight studies provide highly resolved energy exchange measurements between helium atoms and collective lattice vibrations, or phonons; a collection of these measurements across a range of incident kinematic parameters allowed for a thorough mapping of low-energy phonons (e.g., the Rayleigh wave) across the surface Brillouin zone and subsequent comparison with complementary theoretical calculations. The scattering of molecular beams - here, hydrogen and deuterium from methyl-terminated Si(111) - enables the measurement of the anisotropy of the gas-surface interaction potential through rotationally inelastic diffraction (RID), whereby incident atoms can exchange internal energy between translational and rotational modes and diffract into unique angular channels as a result. The probability of rotational excitations as a function of incident energy and angle were measured and compared with electronic structure and scattering calculations to provide insight into the gas-surface interaction potential and hence the surface charge density distribution, revealing important details regarding the interaction of H2 with an organic-functionalized semiconductor interface. Aside from their use as probes for surface structure and dynamics, atomic beam sources are also demonstrated to enable the efficient separation of gaseous mixtures of isotopes by means of diffraction and differential condensation. In the former method, the kinematic conditions for elastic diffraction result in an incident beam of natural abundance neon diffracting into isotopically distinct angles, resulting in the enrichment of a desired isotope; this purification can be improved by exploiting the difference in arrival times of the two isotopes at a given final angle. In the latter method, the identical incident velocities of coexpanded isotopes lead to minor but important differences in their incident kinetic energies, and thus their probability of adsorbing on a sufficiently cold surface, resulting in preferential condensation of a given isotope that depends on the energy of the incident beam. Both of these isotope separation techniques are made possible by the narrow velocity distribution and velocity seeding effect offered only by high-Mach number supersonic beam sources. These experiments underscore the utility of supersonically expanded atomic and molecular beam sources as both extraordinarily precise probes of surface structure and dynamics and as a means for high-throughput, non-dissociative isotopic enrichment methods.

Ion distribution and selectivity of ionic liquids in microporous electrodes.

PubMed

Neal, Justin N; Wesolowski, David J; Henderson, Douglas; Wu, Jianzhong

2017-05-07

The energy density of an electric double layer capacitor, also known as supercapacitor, depends on ion distributions in the micropores of its electrodes. Herein we study ion selectivity and partitioning of symmetric, asymmetric, and mixed ionic liquids among different pores using the classical density functional theory. We find that a charged micropore in contact with mixed ions of the same valence is always selective to the smaller ions, and the ion selectivity, which is strongest when the pore size is comparable to the ion diameters, drastically falls as the pore size increases. The partitioning behavior in ionic liquids is fundamentally different from those corresponding to ion distributions in aqueous systems whereby the ion selectivity is dominated by the surface energy and entropic effects insensitive to the degree of confinement.

Breath Figures under Electrowetting: Electrically Controlled Evolution of Drop Condensation Patterns

NASA Astrophysics Data System (ADS)

Baratian, Davood; Dey, Ranabir; Hoek, Harmen; van den Ende, Dirk; Mugele, Frieder

2018-05-01

We show that electrowetting (EW) with structured electrodes significantly modifies the distribution of drops condensing onto flat hydrophobic surfaces by aligning the drops and by enhancing coalescence. Numerical calculations demonstrate that drop alignment and coalescence are governed by the drop-size-dependent electrostatic energy landscape that is imposed by the electrode pattern and the applied voltage. Such EW-controlled migration and coalescence of condensate drops significantly alter the statistical characteristics of the ensemble of droplets. The evolution of the drop size distribution displays self-similar characteristics that significantly deviate from classical breath figures on homogeneous surfaces once the electrically induced coalescence cascades set in beyond a certain critical drop size. The resulting reduced surface coverage, coupled with earlier drop shedding under EW, enhances the net heat transfer.

Development of an Ultrasonic Resonator for Ballast Water Disinfection

NASA Astrophysics Data System (ADS)

Osman, Hafiiz; Lim, Fannon; Lucas, Margaret; Balasubramaniam, Prakash

Ultrasonic disinfection involves the application of low-frequency acoustic energy in a water body to induce cavitation. The implosion of cavitation bubbles generates high speed microjets >1 km/s, intense shock wave >1 GPa, localized hot spots >1000 K, and free-radicals, resulting in cell rupture and death of micro-organisms and pathogens. Treatment of marine ballast water using power ultrasonics is an energy-intensive process. Compared with other physical treatment methods such as ultraviolet disinfection, ultrasonic disinfection require 2 to 3 orders of magnitude more energy to achieve similar rate of micro-organism mortality. Current technology limits the amount of acoustic energy that can be transferred per unit volume of fluid and presents challenges when it comes to high-flow applications. Significant advancements in ultrasonic processing technology are needed before ultrasound can be recognized as a viable alternative disinfection method. The ultrasonic resonator has been identified as one of the areas of improvement that can potentially contribute to the overall performance of an ultrasonic disinfection system. The present study focuses on the design of multiple-orifice resonators (MOR) for generating a well-distributed cavitation field. Results show that the MOR resonator offers significantly larger vibrational surface area to mass ratio. In addition, acoustic pressure measurements indicate that the MOR resonators are able to distribute the acoustic energy across a larger surface area, while generating 2-4 times higher pressures than existing ultrasonic probes.

Interaction physics of multipicosecond Petawatt laser pulses with overdense plasma.

PubMed

Kemp, A J; Divol, L

2012-11-09

We study the interaction of intense petawatt laser pulses with overdense plasma over several picoseconds, using two- and three-dimensional kinetic particle simulations. Sustained irradiation with non-diffraction-limited pulses at relativistic intensities yields conditions that differ qualitatively from what is experimentally available today. Nonlinear saturation of laser-driven density perturbations at the target surface causes recurrent emissions of plasma, which stabilize the surface and keep absorption continuously high. This dynamics leads to the acceleration of three distinct groups of electrons up to energies many times the laser ponderomotive potential. We discuss their energy distribution for applications like the fast-ignition approach to inertial confinement fusion.

Laser-Based Production of Metallic Conducting Paths

NASA Astrophysics Data System (ADS)

Vedder, Christian; Stollenwerk, Jochen; Wissenbach, Konrad; Pirch, Norbert

For numerous devices such as OLEDs, solar cells or heated windows conducting paths are needed for collecting or distributing electricity on poorly or non-conducting surfaces. With established techniques the metallic paths can only be produced with a great deal of effort, incurring high costs for plant, equipment and energy. A new laser based process to manufacture conducting paths allows for writing narrow paths (down to 35 μm width) of Al, Cu, Ag or similar materials onto flat surfaces of glass (plain or coated with ITO) and silicon wafers by melting and vaporizing a metal foil through optical energy at high speeds of up to 2.5 m/s.

Experimental Investigations on Beamed Energy Aerospace Propulsion

DTIC Science & Technology

2012-01-01

the aluminum ―igniter‖ material greatly lowers the incident laser intensity and fluence required to trigger the optical air breakdown 7 . The geometry...sequence following laser-induced air -breakdown was lost. The pressure distribution across the under-surface of the shroud is displayed in Fig. 24, along...photograph of bifurcated air -breakdown geometry across inlet gap, and secondary breakdown on shroud under-surface. 37 Fig. 29 Run#21 – Measured

Mathematical simulation of the thermal diffusion in dentine irradiated with Nd:YAG laser using finite difference method

NASA Astrophysics Data System (ADS)

Moriyama, Eduardo H.; Zangaro, Renato A.; Lobo, Paulo D. d. C.; Villaverde, Antonio G. J. B.; Watanabe-Sei, Ii; Pacheco, Marcos T. T.; Otsuka, Daniel K.

2002-06-01

Thermal damage in dental pulp during Nd:YAG laser irradiation have been studied by several researchers; but due to dentin inhomogeneous structure, laser interaction with dentin in the hypersensitivity treatment are not fully understood. In this work, heat distribution profile on human dentine samples irradiated with Nd:YAG laser was simulated at surface and subjacent layers. Calculations were carried out using the Crank-Nicolson's finite difference method. Sixteen dentin samples with 1,5 mm of thickness were evenly distributed into four groups and irradiated with Nd:YAG laser pulses, according to the following scheme: (I) 1 pulse of 900 mJ, (II) 2 pulses of 450 mJ, (III) 3 pulses of 300 mJ, (IV) 6 pulses of 150 mJ; corresponding to a total laser energy of 900 mJ. The pulse interval was 300ms, the pulse duration of 900 ms and irradiated surface area of 0,005 mm2. Laser induced morphological changes in dentin were observed for all the irradiated samples. The heat distribution throughout the dentin layer, from the external dentin surface to the pulpal chamber wall, was calculated for each case, in order to obtain further information about the pulsed Nd:YAG laser-oral hard tissue interaction. The simulation showed significant differences in the final temperature at the pulpal chamber, depending on the exposition time and the energy contained in the laser pulse.

Two-dimensional transient temperature distribution within a metal undergoing multiple phase changes caused by laser irradiation at the surface

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

Minardi, A.; Bishop, P.J.

1988-11-01

Metal-laser interactions have become increasingly important due to advances in laser-machining processes, laser weaponry, and rocket propulsion using laser beams. An interesting physical phenomenon that is not well understood is the interaction of the metal plasma above a surface with a laser beam. Although most models neglect the natural convection, other papers, such as by Sparrow et al., have considered this effect and found it to be of importance at low energy fluxes. This study assumes that the laser beam has a spatial variation, and thus a two-dimensional model for the temperature distribution within the substrate is required. Further, itmore » was assumed at first that the thermophysical properties are constant, but modifications were made to allow for different thermal conductivities of the liquid and solid phases. The model was developed to describe the physical processes until the vapor just forms, so that movement of the vapor away from the surface will not be considered. Natural convection will be neglected in the liquid pool, and radiation losses from the surface wil be neglected since these are very small in comparison to the energy absorbed from the high intensity laser beam.« less

The Andromeda Optical and Infrared Disk Survey

NASA Astrophysics Data System (ADS)

Sick, J.; Courteau, S.; Cuillandre, J.-C.

2014-03-01

The Andromeda Optical and Infrared Disk Survey has mapped M31 in u* g' r' i' JKs wavelengths out to R = 40 kpc using the MegaCam and WIRCam wide-field cameras on the Canada-France-Hawaii Telescope. Our survey is uniquely designed to simultaneously resolve stars while also carefully reproducing the surface brightness of M31, allowing us to study M31's global structure in the context of both resolved stellar populations and spectral energy distributions. We use the Elixir-LSB method to calibrate the optical u* g' r' i' images by building real-time maps of the sky background with sky-target nodding. These maps are stable to μg ≲ 28.5 mag arcsec-2 and reveal warps in the outer M31 disk in surface brightness. The equivalent WIRCam mapping in the near-infrared uses a combination of sky-target nodding and image-to-image sky offset optimization to produce stable surface brightnesses. This study enables a detailed analysis of the systematics of spectral energy distribution fitting with near-infrared bands where asymptotic giant branch stars impose a significant, but ill-constrained, contribution to the near-infrared light of a galaxy. Here we present panchromatic surface brightness maps and initial results from our near-infrared resolved stellar catalog.

Spectral Characterization of the Wave Energy Resource for Puerto Rico (PR) and the United States Virgin Islands (USVI)

NASA Astrophysics Data System (ADS)

Garcia, C. G.; Canals, M.; Irizarry, A. A.

2016-02-01

Nowadays a significant amount of wave energy assessments have taken place due to the development of the ocean energy markets worldwide. Energy contained in surface gravity waves is scattered along frequency components that can be described using wave spectra. Correspondingly, characterization and quantification of harvestable wave energy is inherently dictated by the nature of the two-dimensional wave spectrum. The present study uses spectral wave data from the operational SWAN-based CariCOOS Nearshore Wave Model to evaluate the capture efficiency of multiple wave energy converters (WEC). This study revolves around accurately estimating available wave energy as a function of varying spectral distributions, effectively providing a detailed insight concerning local wave conditions for PR and USVI and the resulting available-energy to generated-power ratio. Results in particular, provide a comprehensive characterization of three years' worth of SWAN-based datasets by outlining where higher concentrations of wave energy are localized in the spectrum. Subsequently, the aforementioned datasets were processed to quantify the amount of energy incident on two proposed sites located in PR and USVI. Results were largely influenced by local trade wind activity, which drive predominant sea states, and the amount of North-Atlantic swells that propagate towards the region. Each wave event was numerically analyzed in the frequency domain to evaluate the capacity of a WEC to perform under different spectral distribution scenarios, allowing for a correlation between electrical power output and spectral energy distribution to be established.

Redesigning existing transcranial magnetic stimulation coils to reduce energy: application to low field magnetic stimulation

NASA Astrophysics Data System (ADS)

Wang, Boshuo; Shen, Michael R.; Deng, Zhi-De; Smith, J. Evan; Tharayil, Joseph J.; Gurrey, Clement J.; Gomez, Luis J.; Peterchev, Angel V.

2018-06-01

Objective. To present a systematic framework and exemplar for the development of a compact and energy-efficient coil that replicates the electric field (E-field) distribution induced by an existing transcranial magnetic stimulation coil. Approach. The E-field generated by a conventional low field magnetic stimulation (LFMS) coil was measured for a spherical head model and simulated in both spherical and realistic head models. Then, using a spherical head model and spatial harmonic decomposition, a spherical-shaped cap coil was synthesized such that its windings conformed to a spherical surface and replicated the E-field on the cortical surface while requiring less energy. A prototype coil was built and electrically characterized. The effect of constraining the windings to the upper half of the head was also explored via an alternative coil design. Main results. The LFMS E-field distribution resembled that of a large double-cone coil, with a peak field strength around 350 mV m‑1 in the cortex. The E-field distributions of the cap coil designs were validated against the original coil, with mean errors of 1%–3%. The cap coil required as little as 2% of the original coil energy and was significantly smaller in size. Significance. The redesigned LFMS coil is substantially smaller and more energy-efficient than the original, improving cost, power consumption, and portability. These improvements could facilitate deployment of LFMS in the clinic and potentially at home. This coil redesign approach can also be applied to other magnetic stimulation paradigms. Finally, the anatomically-accurate E-field simulation of LFMS can be used to interpret clinical LFMS data.

Undergraduate research studies program at participating institutions of the HBCU Fossil Energy Consortium

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

Bhatia, S.C.; Cardelino, B.H.; Hall, J.H. Jr.

1990-07-31

The objectives of this research program are to expose students in minority institutions of energy and fossil fuels research, to stimulate their interest in the sciences and engineering, and to encourage them to pursue graduate studies, thereby ensuring the necessary supply of manpower for the industrial and energy sectors of the national economy. Two projects are discussed here. The first is focused on the surface chemical properties of coal and their influence on the adsorption of aqueous soluble catalyst metals. The objective of the second project is to characterize coal derived liquids for distribution of oxygen, nitrogen and sulfur heteroatomsmore » relative to the average molecular weight distribution of the coal liquid. The technique of size exclusion chromatography will be used. 2 refs., 2 figs.« less

Mecanismes d'ablation du silicium par laser ultrarapide amplifie par des nanostructures plasmoniques

NASA Astrophysics Data System (ADS)

Robitaille, Alexandre

Ultrafast laser interaction with gold nanostructures deposited onto a silicon surface produces considerable field amplification that can result in the ablation of features with dimensions smaller than the diffraction limit. This field amplification in the near field of the nanostructures has been thoroughly investigated in the literature. However, while this is the main phenomenon that permits this nanoablation, energy deposition and diffusion processes cannot be neglected to interpret experimental results. In this work, we study plasmon-enhanced femtosecond laser ablation of silicon using gold nanorods and gold nanospheres to produce sub-diffraction limit holes. Atomic force microscopy and scanning electron microscopy of such features are done and hole depth as a function of fluence is measured. Especially for gold nanorods, hole shape is inconsistent with calculated field distribution. Field distribution alone would let us believe that each nanorod would produce two holes at its both ends. We show that using a model based on a differential equations system describing carriers excitation and diffusion, both shape and depth of the nanoholes can be predicted. Importance of the diffusion process is shown to arise from the extreme localization of the deposited energy around the nanostructure, compared to what is usually the case for conventional ablation of a surface. The characteristic shape of holes is revealed as a striking signature of the energy distribution through the electron-phonon carrier density dependant interaction.

Energy partitioning in polyatomic chemical reactions: Quantum state resolved studies of highly exothermic atom abstraction reactions from molecules in the gas phase and at the gas-liquid interface

NASA Astrophysics Data System (ADS)

Zolot, Alexander M.

This thesis recounts a series of experiments that interrogate the dynamics of elementary chemical reactions using quantum state resolved measurements of gas-phase products. The gas-phase reactions F + HCl → HF + Cl and F + H2O → HF + OH are studied using crossed supersonic jets under single collision conditions. Infrared (IR) laser absorption probes HF product with near shot-noise limited sensitivity and high resolution, capable of resolving rovibrational states and Doppler lineshapes. Both reactions yield inverted vibrational populations. For the HCl reaction, strongly bimodal rotational distributions are observed, suggesting microscopic branching of the reaction mechanism. Alternatively, such structure may result from a quantum-resonance mediated reaction similar to those found in the well-characterized F + HD system. For the H2O reaction, a small, but significant, branching into v = 2 is particularly remarkable because this manifold is accessible only via the additional center of mass collision energy in the crossed jets. Rotationally hyperthermal HF is also observed. Ab initio calculations of the transition state geometry suggest mechanisms for both rotational and vibrational excitation. Exothermic chemical reaction dynamics at the gas-liquid interface have been investigated by colliding a supersonic jet of F atoms with liquid squalane (C30H62), a low vapor pressure hydrocarbon compatible with the high vacuum environment. IR spectroscopy provides absolute HF( v,J) product densities and Doppler resolved velocity component distributions perpendicular to the surface normal. Compared to analogous gas-phase F + hydrocarbon reactions, the liquid surface is a more effective "heat sink," yet vibrationally excited populations reveal incomplete thermal accommodation with the surface. Non-Boltzmann J-state populations and hot Doppler lineshapes that broaden with HF excitation indicate two competing scattering mechanisms: (i) a direct reactive scattering channel, whereby newly formed molecules leave the surface without equilibrating, and (ii) a partially accommodated fraction that shares vibrational, rotational, and translational energy with the liquid surface before returning to the gas phase. Finally, a velocity map ion imaging apparatus has been implemented to investigate reaction dynamics in crossed molecular beams. Resonantly enhanced multiphoton ionization (REMPI) results in rotational, vibrational, and electronic state selectivity. Velocity map imaging measurements provide differential cross sections and information about the internal energy distribution of the undetected collision partner.

A NetCDF version of the two-dimensional energy balance model based on the full multigrid algorithm

NASA Astrophysics Data System (ADS)

Zhuang, Kelin; North, Gerald R.; Stevens, Mark J.

A NetCDF version of the two-dimensional energy balance model based on the full multigrid method in Fortran is introduced for both pedagogical and research purposes. Based on the land-sea-ice distribution, orbital elements, greenhouse gases concentration, and albedo, the code calculates the global seasonal surface temperature. A step-by-step guide with examples is provided for practice.

Development of indirect EFBEM for radiating noise analysis including underwater problems

NASA Astrophysics Data System (ADS)

Kwon, Hyun-Wung; Hong, Suk-Yoon; Song, Jee-Hun

2013-09-01

For the analysis of radiating noise problems in medium-to-high frequency ranges, the Energy Flow Boundary Element Method (EFBEM) was developed. EFBEM is the analysis technique that applies the Boundary Element Method (BEM) to Energy Flow Analysis (EFA). The fundamental solutions representing spherical wave property for radiating noise problems in open field and considering the free surface effect in underwater are developed. Also the directivity factor is developed to express wave's directivity patterns in medium-to-high frequency ranges. Indirect EFBEM by using fundamental solutions and fictitious source was applied to open field and underwater noise problems successfully. Through numerical applications, the acoustic energy density distributions due to vibration of a simple plate model and a sphere model were compared with those of commercial code, and the comparison showed good agreement in the level and pattern of the energy density distributions.

Quantum-state resolved reactive scattering at the gas-liquid interface: F+squalane (C30H62) dynamics via high-resolution infrared absorption of nascent HF(v,J).

PubMed

Zolot, Alexander M; Dagdigian, Paul J; Nesbitt, David J

2008-11-21

Exothermic chemical reaction dynamics at the gas-liquid interface have been investigated by colliding a supersonic beam of F atoms [E(com)=0.7(3) kcalmol] with a continuously refreshed liquid hydrocarbon (squalane) surface under high vacuum conditions. Absolute HF(v,J) product densities are determined by infrared laser absorption spectroscopy, with velocity distributions along the probe axis derived from high resolution Dopplerimetry. Nascent HF(v

Quantum-state resolved reactive scattering at the gas-liquid interface: F +squalane (C30H62) dynamics via high-resolution infrared absorption of nascent HF(v,J)

NASA Astrophysics Data System (ADS)

Zolot, Alexander M.; Dagdigian, Paul J.; Nesbitt, David J.

2008-11-01

Exothermic chemical reaction dynamics at the gas-liquid interface have been investigated by colliding a supersonic beam of F atoms [Ecom=0.7(3)kcal/mol] with a continuously refreshed liquid hydrocarbon (squalane) surface under high vacuum conditions. Absolute HF(v,J) product densities are determined by infrared laser absorption spectroscopy, with velocity distributions along the probe axis derived from high resolution Dopplerimetry. Nascent HF(v ⩽3) products are formed in a highly nonequilibrium (inverted) vibrational distribution [⟨Evib⟩=13.2(2)kcal/mol], reflecting insufficient time for complete thermal accommodation with the surface prior to desorption. Colder, but still non-Boltzmann, rotational state populations [⟨Erot⟩=1.0(1)kcal/mol] indicate that some fraction of molecules directly scatter into the gas phase without rotationally equilibrating with the surface. Nascent HF also recoils from the liquid surface with excess translational energy, resulting in Doppler broadened linewidths that increase systematically with internal HF excitation. The data are consistent with microscopic branching in HF-surface dynamics following the reactive event, with (i) a direct reactive scattering fraction of newly formed product molecules leaving the surface promptly and (ii) a trapping desorption fraction that accommodates rotationally (though still not vibrationally) with the bulk liquid. Comparison with analogous gas phase F +hydrocarbon processes reveals that the liquid acts as a partial "heat sink" for vibrational energy flow on the time scale of the chemical reaction event.

Regional Mapping of Coupled Fluxes of Carbon and Water Using Multi-Sensor Fusion Techniques

NASA Astrophysics Data System (ADS)

Schull, M. A.; Anderson, M. C.; Semmens, K. A.; Yang, Y.; Gao, F.; Hain, C.; Houborg, R.

2014-12-01

In an ever-changing climate there is an increasing need to measure the fluxes of water, energy and carbon for decision makers to implement policies that will help mitigate the effects of climate change. In an effort to improve drought monitoring, water resource management and agriculture assessment capabilities, a multi-scale and multi-sensor framework for routine mapping of land-surface fluxes of water and energy at field to regional scales has been established. The framework uses the ALEXI (Atmosphere Land Exchange Inverse)/DisALEXI (Disaggregated ALEXI) suite of land-surface models forced by remotely sensed data from Landsat, MODIS (MODerate resolution Imaging Spectroradiometer), and GOES (Geostationary Operational Environmental Satellite). Land-surface temperature (LST) can be an effective substitute for in-situ surface moisture observations and a valuable metric for constraining land-surface fluxes at sub-field scales. The adopted multi-scale thermal-based land surface modeling framework facilitates regional to local downscaling of water and energy fluxes by using a combination of shortwave reflective and thermal infrared (TIR) imagery from GOES (4-10 km; hourly), MODIS (1 km; daily), and Landsat (30-100 m; bi-weekly). In this research the ALEXI/DisALEXI modeling suite is modified to incorporate carbon fluxes using a stomatal resistance module, which replaces the Priestley-Taylor latent heat approximation. In the module, canopy level nominal light-use-efficiency (βn) is the parameter that modulates the flux of water and carbon in and out of the canopy. Leaf chlorophyll (Chl) is a key parameter for quantifying variability in photosynthetic efficiency to facilitate the spatial distribution of coupled carbon and water retrievals. Spatial distribution of Chl are retrieved from Landsat (30 m) using a surface reflectance dataset as input to the REGularized canopy reFLECtance (REGFLEC) tool. The modified ALEXI/DisALEXI suite is applied to regions of rain fed and irrigated soybean and maize agricultural landscapes within the continental U.S. and flux estimates are compared with flux tower observations.

Simulation of oceanic whitecaps and their reflectance characteristics in the short wavelength infrared.

PubMed

Schwenger, Frédéric; Repasi, Endre

2017-02-20

The knowledge of the spatial energy (or power) distribution of light beams reflected at the dynamic sea surface is of great practical interest in maritime environments. For the estimation of the light energy reflected into a specific spatial direction a lot of parameters need to be taken into account. Both whitecap coverage and its optical properties have a large impact upon the calculated value. In published literature, for applications considering vertical light propagation paths, such as bathymetric lidar, the reflectance of sea surface and whitecaps are approximated by constant values. For near-horizontal light propagation paths the optical properties of the sea surface and the whitecaps must be considered in greater detail. The calculated light energy reflected into a specific direction varies statistically and depends largely on the dynamics of the wavy sea surface and the dynamics of whitecaps. A 3D simulation of the dynamic sea surface populated with whitecaps is presented. The simulation considers the evolution of whitecaps depending on wind speed and fetch. The radiance calculation of the maritime scene (open sea/clear sky) populated with whitecaps is done in the short wavelength infrared spectral band. Wave hiding and shadowing, especially occurring at low viewing angles, are considered. The specular reflection of a light beam at the sea surface in the absence of whitecaps is modeled by an analytical statistical bidirectional reflectance distribution function (BRDF) of the sea surface. For whitecaps, a specific BRDF is used by taking into account their shadowing function. To ensure the credibility of the simulation, the whitecap coverage is determined from simulated image sequences for different wind speeds and compared to whitecap coverage functions from literature. The impact of whitecaps on the radiation balance for bistatic configuration of light source and receiver is calculated for a different incident (zenith/azimuth angles) of the light beam and is presented for two different wind speeds.

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

Modak, Viraj P., E-mail: virajmodak@gmail.com; Wyslouzil, Barbara E., E-mail: wyslouzil.1@osu.edu; Department of Chemistry and Biochemistry, Ohio State University, Columbus, Ohio 43210

The crystal-vapor surface free energy γ is an important physical parameter governing physical processes, such as wetting and adhesion. We explore exact and approximate routes to calculate γ based on cleaving an intact crystal into non-interacting sub-systems with crystal-vapor interfaces. We do this by turning off the interactions, ΔV, between the sub-systems. Using the soft-core scheme for turning off ΔV, we find that the free energy varies smoothly with the coupling parameter λ, and a single thermodynamic integration yields the exact γ. We generate another exact method, and a cumulant expansion for γ by expressing the surface free energy inmore » terms of an average of e{sup −βΔV} in the intact crystal. The second cumulant, or Gaussian approximation for γ is surprisingly accurate in most situations, even though we find that the underlying probability distribution for ΔV is clearly not Gaussian. We account for this fact by developing a non-Gaussian theory for γ and find that the difference between the non-Gaussian and Gaussian expressions for γ consist of terms that are negligible in many situations. Exact and approximate methods are applied to the (111) surface of a Lennard-Jones crystal and are also tested for more complex molecular solids, the surface of octane and nonadecane. Alkane surfaces were chosen for study because their crystal-vapor surface free energy has been of particular interest for understanding surface freezing in these systems.« less

Methods for developing time-series climate surfaces to drive topographically distributed energy- and water-balance models

USGS Publications Warehouse

Susong, D.; Marks, D.; Garen, D.

1999-01-01

Topographically distributed energy- and water-balance models can accurately simulate both the development and melting of a seasonal snowcover in the mountain basins. To do this they require time-series climate surfaces of air temperature, humidity, wind speed, precipitation, and solar and thermal radiation. If data are available, these parameters can be adequately estimated at time steps of one to three hours. Unfortunately, climate monitoring in mountain basins is very limited, and the full range of elevations and exposures that affect climate conditions, snow deposition, and melt is seldom sampled. Detailed time-series climate surfaces have been successfully developed using limited data and relatively simple methods. We present a synopsis of the tools and methods used to combine limited data with simple corrections for the topographic controls to generate high temporal resolution time-series images of these climate parameters. Methods used include simulations, elevational gradients, and detrended kriging. The generated climate surfaces are evaluated at points and spatially to determine if they are reasonable approximations of actual conditions. Recommendations are made for the addition of critical parameters and measurement sites into routine monitoring systems in mountain basins.Topographically distributed energy- and water-balance models can accurately simulate both the development and melting of a seasonal snowcover in the mountain basins. To do this they require time-series climate surfaces of air temperature, humidity, wind speed, precipitation, and solar and thermal radiation. If data are available, these parameters can be adequately estimated at time steps of one to three hours. Unfortunately, climate monitoring in mountain basins is very limited, and the full range of elevations and exposures that affect climate conditions, snow deposition, and melt is seldom sampled. Detailed time-series climate surfaces have been successfully developed using limited data and relatively simple methods. We present a synopsis of the tools and methods used to combine limited data with simple corrections for the topographic controls to generate high temporal resolution time-series images of these climate parameters. Methods used include simulations, elevational gradients, and detrended kriging. The generated climate surfaces are evaluated at points and spatially to determine if they are reasonable approximations of actual conditions. Recommendations are made for the addition of critical parameters and measurement sites into routine monitoring systems in mountain basins.

Backscattered energetic neutral atoms from the Moon in the Earth's plasma sheet observed by Chandarayaan-1/Sub-keV Atom Reflecting Analyzer instrument

NASA Astrophysics Data System (ADS)

Harada, Yuki; Futaana, Yoshifumi; Barabash, Stas; Wieser, Martin; Wurz, Peter; Bhardwaj, Anil; Asamura, Kazushi; Saito, Yoshifumi; Yokota, Shoichiro; Tsunakawa, Hideo; Machida, Shinobu

2014-05-01

We present the observations of energetic neutral atoms (ENAs) produced at the lunar surface in the Earth's magnetotail. When the Moon was located in the terrestrial plasma sheet, Chandrayaan-1 Energetic Neutrals Analyzer (CENA) detected hydrogen ENAs from the Moon. Analysis of the data from CENA together with the Solar Wind Monitor (SWIM) onboard Chandrayaan-1 reveals the characteristic energy of the observed ENA energy spectrum (the e-folding energy of the distribution function) ˜100 eV and the ENA backscattering ratio (defined as the ratio of upward ENA flux to downward proton flux) <˜0.1. These characteristics are similar to those of the backscattered ENAs in the solar wind, suggesting that CENA detected plasma sheet particles backscattered as ENAs from the lunar surface. The observed ENA backscattering ratio in the plasma sheet exhibits no significant difference in the Southern Hemisphere, where a large and strong magnetized region exists, compared with that in the Northern Hemisphere. This is contrary to the CENA observations in the solar wind, when the backscattering ratio drops by ˜50% in the Southern Hemisphere. Our analysis and test particle simulations suggest that magnetic shielding of the lunar surface in the plasma sheet is less effective than in the solar wind due to the broad velocity distributions of the plasma sheet protons.

Assessing actual evapotranspiration via surface energy balance aiming to optimize water and energy consumption in large scale pressurized irrigation systems

NASA Astrophysics Data System (ADS)

Awada, H.; Ciraolo, G.; Maltese, A.; Moreno Hidalgo, M. A.; Provenzano, G.; Còrcoles, J. I.

2017-10-01

Satellite imagery provides a dependable basis for computational models that aimed to determine actual evapotranspiration (ET) by surface energy balance. Satellite-based models enables quantifying ET over large areas for a wide range of applications, such as monitoring water distribution, managing irrigation and assessing irrigation systems' performance. With the aim to evaluate the energy and water consumption of a large scale on-turn pressurized irrigation system in the district of Aguas Nuevas, Albacete, Spain, the satellite-based image-processing model SEBAL was used for calculating actual ET. The model has been applied to quantify instantaneous, daily, and seasonal actual ET over high- resolution Landsat images for the peak water demand season (May to September) and for the years 2006 - 2008. The model provided a direct estimation of the distribution of main energy fluxes, at the instant when the satellite overpassed over each field of the district. The image acquisition day Evapotranspiration (ET24) was obtained from instantaneous values by assuming a constant evaporative fraction (Λ) for the entire day of acquisition; then, monthly and seasonal ET were estimated from the daily evapotranspiration (ETdaily) assuming that ET24 varies in proportion to reference ET (ETr) at the meteorological station, thus accounting for day to day variation in meteorological forcing. The comparison between the hydrants water consumption and the actual evapotranspiration, considering an irrigation efficiency of 85%, showed that a considerable amount of water and energy can be saved at district level.

Design for the fabrication of high efficiency solar cells

DOEpatents

Simmons, Joseph H.

1998-01-01

A method and apparatus for a photo-active region for generation of free carriers when a first surface is exposed to optical radiation. The photo-active region includes a conducting transparent matrix and clusters of semiconductor materials embedded within the conducting transparent matrix. The clusters are arranged in the matrix material so as to define at least a first distribution of cluster sizes ranging from those with the highest bandgap energy near a light incident surface of the photo-active region to those with the smallest bandgap energy near an opposite second surface of the photo-active region. Also disclosed is a method and apparatus for a solar cell. The solar cell includes a photo-active region containing a plurality of semiconductor clusters of varying sizes as described.

Global Validation of MODIS Atmospheric Profile-Derived Near-Surface Air Temperature and Dew Point Estimates

NASA Astrophysics Data System (ADS)

Famiglietti, C.; Fisher, J.; Halverson, G. H.

2017-12-01

This study validates a method of remote sensing near-surface meteorology that vertically interpolates MODIS atmospheric profiles to surface pressure level. The extraction of air temperature and dew point observations at a two-meter reference height from 2001 to 2014 yields global moderate- to fine-resolution near-surface temperature distributions that are compared to geographically and temporally corresponding measurements from 114 ground meteorological stations distributed worldwide. This analysis is the first robust, large-scale validation of the MODIS-derived near-surface air temperature and dew point estimates, both of which serve as key inputs in models of energy, water, and carbon exchange between the land surface and the atmosphere. Results show strong linear correlations between remotely sensed and in-situ near-surface air temperature measurements (R2 = 0.89), as well as between dew point observations (R2 = 0.77). Performance is relatively uniform across climate zones. The extension of mean climate-wise percent errors to the entire remote sensing dataset allows for the determination of MODIS air temperature and dew point uncertainties on a global scale.

Soliton-like defects in nematic liquid crystal thin layers

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

Chuvyrov, A. N.; Krekhov, A. P.; Lebedev, Yu. A., E-mail: lebedev@anrb.ru

The nonsingular soliton-like defects in plane nematic liquid crystal (NLC) layers and spherical NLC drops are experimentally detected and studied when the interaction of NLC molecules with a bounding surface is varied. The dynamics and the annihilation of nonsingular defects of opposite signs on a plane surface are investigated. Periodic transformations of the soliton-like defects in NLC drops in an electric field are detected. The theory of elasticity is used to show that the surface energy taken into account in the total free energy of NLC in the case of weak anchoring leads to the possibility of nonsingular solutions ofmore » a director equilibrium equation. The calculated pictures of director distribution in a plane NLC layer and in a spherical NLC drop characterized by weak surface anchoring agree well with the results of polarized light optical observations.« less

Surface-slip equations for multicomponent nonequilibrium air flow

NASA Technical Reports Server (NTRS)

Gupta, R. N.; Scott, C. D.; Moss, J. N.

1985-01-01

Equations are presented for the surface-slip (or jump) values of species concentration, pressure, velocity, and temperature in the low-Reynolds number, high-altitude flight regime of a space vehicle. The equations are obtained from closed form solutions of the mass, momentum, and energy flux equations using the Chapman-Enskog velocity distribution function. This function represents a solution of the Boltzmann equation in the Navier-Stokes approximation. The analysis, obtained for nonequilibrium multicomponent air flow, includes the finite-rate surface catalytic recombination and changes in the internal energy during reflection from the surface. Expressions for the various slip quantities were obtained in a form which can be employed in flowfield computations. A consistent set of equations is provided for multicomponent, binary, and single species mixtures. Expression is also provided for the finite-rate, species-concentration boundary condition for a multicomponent mixture in absence of slip.

Surface-slip equations for multicomponent, nonequilibrium air flow

NASA Technical Reports Server (NTRS)

Gupta, Roop N.; Scott, Carl D.; Moss, James N.; Goglia, Gene

1985-01-01

Equations are presented for the surface slip (or jump) values of species concentration, pressure, velocity, and temperature in the low-Reynolds-number, high-altitude flight regime of a space vehicle. These are obtained from closed-form solutions of the mass, momentum, and energy flux equations using the Chapman-Enskog velocity distribution function. This function represents a solution of the Boltzmann equation in the Navier-Stokes approximation. The analysis, obtained for nonequilibrium multicomponent air flow, includes the finite-rate surface catalytic recombination and changes in the internal energy during reflection from the surface. Expressions for the various slip quantities have been obtained in a form which can readily be employed in flow-field computations. A consistent set of equations is provided for multicomponent, binary, and single species mixtures. Expression is also provided for the finite-rate species-concentration boundary condition for a multicomponent mixture in absence of slip.

Nuclear surface diffuseness revealed in nucleon-nucleus diffraction

NASA Astrophysics Data System (ADS)

Hatakeyama, S.; Horiuchi, W.; Kohama, A.

2018-05-01

The nuclear surface provides useful information on nuclear radius, nuclear structure, as well as properties of nuclear matter. We discuss the relationship between the nuclear surface diffuseness and elastic scattering differential cross section at the first diffraction peak of high-energy nucleon-nucleus scattering as an efficient tool in order to extract the nuclear surface information from limited experimental data involving short-lived unstable nuclei. The high-energy reaction is described by a reliable microscopic reaction theory, the Glauber model. Extending the idea of the black sphere model, we find one-to-one correspondence between the nuclear bulk structure information and proton-nucleus elastic scattering diffraction peak. This implies that we can extract both the nuclear radius and diffuseness simultaneously, using the position of the first diffraction peak and its magnitude of the elastic scattering differential cross section. We confirm the reliability of this approach by using realistic density distributions obtained by a mean-field model.

Miniaturized ultrafine particle sizer and monitor

NASA Technical Reports Server (NTRS)

Qi, Chaolong (Inventor); Chen, Da-Ren (Inventor)

2011-01-01

An apparatus for measuring particle size distribution includes a charging device and a precipitator. The charging device includes a corona that generates charged ions in response to a first applied voltage, and a charger body that generates a low energy electrical field in response to a second applied voltage in order to channel the charged ions out of the charging device. The corona tip and the charger body are arranged relative to each other to direct a flow of particles through the low energy electrical field in a direction parallel to a direction in which the charged ions are channeled out of the charging device. The precipitator receives the plurality of particles from the charging device, and includes a disk having a top surface and an opposite bottom surface, wherein a predetermined voltage is applied to the top surface and the bottom surface to precipitate the plurality of particles.

Spatial Distribution of Volcanic Hotspots and Paterae on Io: Implications for Tidal Heating Models and Magmatic Pathways

NASA Technical Reports Server (NTRS)

Hamilton, C. W.; Beggan, C. D.; Lopes, R.; Williams, D. A.; Radenbaugh, J.

2011-01-01

Io, the innermost of Jupiter's Galilean satellites, is the most volcanically active body in the Solar. System. Io's global mean heat flow is approximately 2 W/square m, which is approximately 20 times larger than on Earth. High surface temperatures concentrate within "hotspots" and, to date, 172 Ionian hotspots have been identified by spacecraft and Earth-based telescopes. The Laplace resonance between Io, Europa, and Ganymede maintains these satellites in noncircular orbits and causes displacement of their tidal bulges as the overhead position of Jupiter changes for each moon. Gravitational interactions between Jupiter and Io dominate the orbital evolution of the Laplacian system and generate enormous heat within to as tidal energy is dissipated. If this energy were transferred out of Io at the same rate as it is generated, then the associated surface heat flux would be 2.24 +/- 0.45 W/square m. This estimate is in good agreement with observed global heat flow, but to better constrain tidal dissipation mechanisms and infer how thermal energy is transferred to Io's surface, it is critical to closely examine the spatial distribution of volcanic features. End-member tidal dissipation models either consider that heating occurs completely in the mantle, or completely in the asthenosphere. Mixed models typically favor one-third mantle and two-thirds asthenosphere heating. Recent models also consider the effects of mantle-asthenosphere boundary permeability and asthenospheric instabilities. Deep-mantle heating models predict maximum surface heat flux near the poles, whereas asthenosphere heating models predict maxima near the equator-particularly in the Sub-Jovian and Anti-Jovian hemispheres, with smaller maxima occurring at orbit tangent longitudes. Previous studies have examined the global distribution of Ionian hotspots and patera (i.e., irregular or complex craters with scalloped edges that are generally interpreted to be volcanic calderas), but in this study, we combine a new geospatial analysis technique with an improved hotspot and paterae database .

Reconstruction of inclined air showers detected with the Pierre Auger Observatory

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

Collaboration: Pierre Auger Collaboration

2014-08-01

We describe the method devised to reconstruct inclined cosmic-ray air showers with zenith angles greater than 60° detected with the surface array of the Pierre Auger Observatory. The measured signals at the ground level are fitted to muon density distributions predicted with atmospheric cascade models to obtain the relative shower size as an overall normalization parameter. The method is evaluated using simulated showers to test its performance. The energy of the cosmic rays is calibrated using a sub-sample of events reconstructed with both the fluorescence and surface array techniques. The reconstruction method described here provides the basis of complementary analysesmore » including an independent measurement of the energy spectrum of ultra-high energy cosmic rays using very inclined events collected by the Pierre Auger Observatory.« less

Reconstruction of inclined air showers detected with the Pierre Auger Observatory

NASA Astrophysics Data System (ADS)

Pierre Auger Collaboration; Aab, A.; Abreu, P.; Aglietta, M.; Ahlers, M.; Ahn, E. J.; Samarai, I. Al; Albuquerque, I. F. M.; Allekotte, I.; Allen, J.; Allison, P.; Almela, A.; Alvarez Castillo, J.; Alvarez-Muñiz, J.; Alves Batista, R.; Ambrosio, M.; Aminaei, A.; Anchordoqui, L.; Andringa, S.; Aramo, C.; Arqueros, F.; Asorey, H.; Assis, P.; Aublin, J.; Ave, M.; Avenier, M.; Avila, G.; Badescu, A. M.; Barber, K. B.; Bäuml, J.; Baus, C.; Beatty, J. J.; Becker, K. H.; Bellido, J. A.; Berat, C.; Bertou, X.; Biermann, P. L.; Billoir, P.; Blanco, F.; Blanco, M.; Bleve, C.; Blümer, H.; Boháčová, M.; Boncioli, D.; Bonifazi, C.; Bonino, R.; Borodai, N.; Brack, J.; Brancus, I.; Brogueira, P.; Brown, W. C.; Buchholz, P.; Bueno, A.; Buscemi, M.; Caballero-Mora, K. S.; Caccianiga, B.; Caccianiga, L.; Candusso, M.; Caramete, L.; Caruso, R.; Castellina, A.; Cataldi, G.; Cazon, L.; Cester, R.; Chavez, A. G.; Cheng, S. H.; Chiavassa, A.; Chinellato, J. A.; Chudoba, J.; Cilmo, M.; Clay, R. W.; Cocciolo, G.; Colalillo, R.; Collica, L.; Coluccia, M. R.; Conceição, R.; Contreras, F.; Cooper, M. J.; Coutu, S.; Covault, C. E.; Criss, A.; Cronin, J.; Curutiu, A.; Dallier, R.; Daniel, B.; Dasso, S.; Daumiller, K.; Dawson, B. R.; de Almeida, R. M.; De Domenico, M.; de Jong, S. J.; de Mello Neto, J. R. T.; De Mitri, I.; de Oliveira, J.; de Souza, V.; del Peral, L.; Deligny, O.; Dembinski, H.; Dhital, N.; Di Giulio, C.; Di Matteo, A.; Diaz, J. C.; D\\'\\iaz Castro, M. L.; Diep, P. N.; Diogo, F.; Dobrigkeit, C.; Docters, W.; D'Olivo, J. C.; Dong, P. N.; Dorofeev, A.; Dorosti Hasankiadeh, Q.; Dova, M. T.; Ebr, J.; Engel, R.; Erdmann, M.; Erfani, M.; Escobar, C. O.; Espadanal, J.; Etchegoyen, A.; Facal San Luis, P.; Falcke, H.; Fang, K.; Farrar, G.; Fauth, A. C.; Fazzini, N.; Ferguson, A. P.; Fernandes, M.; Fick, B.; Figueira, J. M.; Filevich, A.; Filipčič, A.; Fox, B. D.; Fratu, O.; Fröhlich, U.; Fuchs, B.; Fuji, T.; Gaior, R.; Garc\\'\\ia, B.; Garcia Roca, S. T.; Garcia-Gamez, D.; Garcia-Pinto, D.; Garilli, G.; Gascon Bravo, A.; Gate, F.; Gemmeke, H.; Ghia, P. L.; Giaccari, U.; Giammarchi, M.; Giller, M.; Glaser, C.; Glass, H.; Gomez Albarracin, F.; Gómez Berisso, M.; Gómez Vitale, P. F.; Gonçalves, P.; Gonzalez, J. G.; Gookin, B.; Gorgi, A.; Gorham, P.; Gouffon, P.; Grebe, S.; Griffith, N.; Grillo, A. F.; Grubb, T. D.; Guardincerri, Y.; Guarino, F.; Guedes, G. P.; Hansen, P.; Harari, D.; Harrison, T. A.; Harton, J. L.; Haungs, A.; Hebbeker, T.; Heck, D.; Heimann, P.; Herve, A. E.; Hill, G. C.; Hojvat, C.; Hollon, N.; Holt, E.; Homola, P.; Hörandel, J. R.; Horvath, P.; Hrabovský, M.; Huber, D.; Huege, T.; Insolia, A.; Isar, P. G.; Islo, K.; Jandt, I.; Jansen, S.; Jarne, C.; Josebachuili, M.; Kääpä, A.; Kambeitz, O.; Kampert, K. H.; Kasper, P.; Katkov, I.; Kégl, B.; Keilhauer, B.; Keivani, A.; Kemp, E.; Kieckhafer, R. M.; Klages, H. O.; Kleifges, M.; Kleinfeller, J.; Krause, R.; Krohm, N.; Krömer, O.; Kruppke-Hansen, D.; Kuempel, D.; Kunka, N.; La Rosa, G.; LaHurd, D.; Latronico, L.; Lauer, R.; Lauscher, M.; Lautridou, P.; Le Coz, S.; Leão, M. S. A. B.; Lebrun, D.; Lebrun, P.; Leigui de Oliveira, M. A.; Letessier-Selvon, A.; Lhenry-Yvon, I.; Link, K.; López, R.; Lopez Agëra, A.; Louedec, K.; Lozano Bahilo, J.; Lu, L.; Lucero, A.; Ludwig, M.; Lyberis, H.; Maccarone, M. C.; Malacari, M.; Maldera, S.; Maller, J.; Mandat, D.; Mantsch, P.; Mariazzi, A. G.; Marin, V.; Mariş, I. C.; Marsella, G.; Martello, D.; Martin, L.; Martinez, H.; Mart\\'\\inez Bravo, O.; Martraire, D.; Mas\\'\\ias Meza, J. J.; Mathes, H. J.; Mathys, S.; Matthews, A. J.; Matthews, J.; Matthiae, G.; Maurel, D.; Maurizio, D.; Mayotte, E.; Mazur, P. O.; Medina, C.; Medina-Tanco, G.; Melissas, M.; Melo, D.; Menichetti, E.; Menshikov, A.; Messina, S.; Meyhandan, R.; Mićanović, S.; Micheletti, M. I.; Middendorf, L.; Minaya, I. A.; Miramonti, L.; Mitrica, B.; Molina-Bueno, L.; Mollerach, S.; Monasor, M.; Monnier Ragaigne, D.; Montanet, F.; Morello, C.; Moreno, J. C.; Mostafá, M.; Moura, C. A.; Muller, M. A.; Müller, G.; Münchmeyer, M.; Mussa, R.; Navarra, G.; Navas, S.; Necesal, P.; Nellen, L.; Nelles, A.; Neuser, J.; Newton, D.; Niechciol, M.; Niemietz, L.; Niggemann, T.; Nitz, D.; Nosek, D.; Novotny, V.; Nožka, L.; Ochilo, L.; Olinto, A.; Oliveira, M.; Olmos-Gilbaja, V. M.; Ortiz, M.; Pacheco, N.; Pakk Selmi-Dei, D.; Palatka, M.; Pallotta, J.; Palmieri, N.; Papenbreer, P.; Parente, G.; Parra, A.; Pastor, S.; Paul, T.; Pech, M.; Pȩkala, J.; Pelayo, R.; Pepe, I. M.; Perrone, L.; Pesce, R.; Petermann, E.; Peters, C.; Petrera, S.; Petrolini, A.; Petrov, Y.; Piegaia, R.; Pierog, T.; Pieroni, P.; Pimenta, M.; Pirronello, V.; Platino, M.; Plum, M.; Porcelli, A.; Porowski, C.; Privitera, P.; Prouza, M.; Purrello, V.; Quel, E. J.; Querchfeld, S.; Quinn, S.; Rautenberg, J.; Ravel, O.; Ravignani, D.; Revenu, B.; Ridky, J.; Riggi, S.; Risse, M.; Ristori, P.; Rizi, V.; Roberts, J.; Rodrigues de Carvalho, W.; Rodriguez Cabo, I.; Rodriguez Fernandez, G.; Rodriguez Rojo, J.; Rodr\\'\\iguez-Fr\\'\\ias, M. D.; Ros, G.; Rosado, J.; Rossler, T.; Roth, M.; Roulet, E.; Rovero, A. C.; Rühle, C.; Saffi, S. J.; Saftoiu, A.; Salamida, F.; Salazar, H.; Salesa Greus, F.; Salina, G.; Sánchez, F.; Sanchez-Lucas, P.; Santo, C. E.; Santos, E.; Santos, E. M.; Sarazin, F.; Sarkar, B.; Sarmento, R.; Sato, R.; Scharf, N.; Scherini, V.; Schieler, H.; Schiffer, P.; Schmidt, A.; Scholten, O.; Schoorlemmer, H.; Schovánek, P.; Schulz, A.; Schulz, J.; Sciutto, S. J.; Segreto, A.; Settimo, M.; Shadkam, A.; Shellard, R. C.; Sidelnik, I.; Sigl, G.; Sima, O.; Śmiał kowski, A.; Šm\\'\\ida, R.; Snow, G. R.; Sommers, P.; Sorokin, J.; Squartini, R.; Srivastava, Y. N.; Stanič, S.; Stapleton, J.; Stasielak, J.; Stephan, M.; Stutz, A.; Suarez, F.; Suomijärvi, T.; Supanitsky, A. D.; Sutherland, M. S.; Swain, J.; Szadkowski, Z.; Szuba, M.; Taborda, O. A.; Tapia, A.; Tartare, M.; Thao, N. T.; Theodoro, V. M.; Tiffenberg, J.; Timmermans, C.; Todero Peixoto, C. J.; Toma, G.; Tomankova, L.; Tomé, B.; Tonachini, A.; Torralba Elipe, G.; Torres Machado, D.; Travnicek, P.; Trovato, E.; Tueros, M.; Ulrich, R.; Unger, M.; Urban, M.; Valdés Galicia, J. F.; Valiño, I.; Valore, L.; van Aar, G.; van den Berg, A. M.; van Velzen, S.; van Vliet, A.; Varela, E.; Vargas Cárdenas, B.; Varner, G.; Vázquez, J. R.; Vázquez, R. A.; Veberič, D.; Verzi, V.; Vicha, J.; Videla, M.; Villaseñor, L.; Vlcek, B.; Vorobiov, S.; Wahlberg, H.; Wainberg, O.; Walz, D.; Watson, A. A.; Weber, M.; Weidenhaupt, K.; Weindl, A.; Werner, F.; Whelan, B. J.; Widom, A.; Wiencke, L.; Wilczyńska, B.; Wilczyński, H.; Will, M.; Williams, C.; Winchen, T.; Wittkowski, D.; Wundheiler, B.; Wykes, S.; Yamamoto, T.; Yapici, T.; Younk, P.; Yuan, G.; Yushkov, A.; Zamorano, B.; Zas, E.; Zavrtanik, D.; Zavrtanik, M.; Zaw, I.; Zepeda, A.; Zhou, J.; Zhu, Y.; Zimbres Silva, M.; Ziolkowski, M.

2014-08-01

We describe the method devised to reconstruct inclined cosmic-ray air showers with zenith angles greater than 60° detected with the surface array of the Pierre Auger Observatory. The measured signals at the ground level are fitted to muon density distributions predicted with atmospheric cascade models to obtain the relative shower size as an overall normalization parameter. The method is evaluated using simulated showers to test its performance. The energy of the cosmic rays is calibrated using a sub-sample of events reconstructed with both the fluorescence and surface array techniques. The reconstruction method described here provides the basis of complementary analyses including an independent measurement of the energy spectrum of ultra-high energy cosmic rays using very inclined events collected by the Pierre Auger Observatory.

Color and chemistry on Triton

NASA Technical Reports Server (NTRS)

Thompson, W. Reid; Sagan, Carl

1990-01-01

The surface of Triton is very bright but shows subtle yellow to peach hues which probably arise from the production of colored organic compounds from CH4 + N2 and other simple species. In order to investigate possible relationships between chemical processes and the observed surface distribution of chromophores, the surface units are classified according to color/albedo properties, the rates of production of organic chromophores by the action of ultraviolet light and high-energy charged particles is estimated, and rates, spectral properties, and expected seasonal redistribution processes are compared to suggest possible origins of the colors seen on Triton's surface.

High-energy Electron Scattering and the Charge Distributions of Selected Nuclei

DOE R&D Accomplishments Database

Hahn, B.; Ravenhall, D. G.; Hofstadter, R.

1955-10-01

Experimental results are presented of electron scattering by Ca, V, Co, In, Sb, Hf, Ta, W, Au, Bi, Th, and U, at 183 Mev and (for some of the elements) at 153 Mev. For those nuclei for which asphericity and inelastic scattering are absent or unimportant, i.e., Ca, V, Co, In, Sb, Au, and Bi, a partial wave analysis of the Dirac equation has been performed in which the nuclei are represented by static, spherically symmetric charge distributions. Smoothed uniform charge distributions have been assumed; these are characterized by a constant charge density in the central region of the nucleus, with a smoothed-our surface. Essentially two parameters can be determined, related to the radium and to the surface thickness. An examination of the Au experiments show that the functional forms of the surface are not important, and that the charge density in the central regions is probably fairly flat, although it cannot be determined very accurately.

The intercrater plains of Mercury and the Moon: Their nature, origin and role in terrestrial planet evolution. Cratering histories of the intercrater plains. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Leake, M. A.

1982-01-01

The intercrater plains of Mercury and the Moon are defined, in part, by their high densities of small craters. The crater size frequency statistics presented in this chapter may help constrain the relative ages and origins of these surfaces. To this end, the effects of common geologic processes on crater frequency statistics are compared with the diameter frequency distributions of the intercrater regions of the Moon and Mercury. Such analyses may determine whether secondary craters dominate the distribution at small diameters, and whether volcanic plains or ballistic deposits form the intercrater surface. Determining the mass frequency distribution and flux of the impacting population is a more difficult problem. The necessary information such as scaling relationships between projectile energy and crater diameter, the relative fluxes of solar system objects, and the absolute ages of surface units is model dependent and poorly constrained, especially for Mercury.

Impact of Interactive Energy-Balance Modeling on Student Learning in a Core-Curriculum Earth Science Course

NASA Astrophysics Data System (ADS)

Mandock, R. L.

2008-12-01

An interactive instructional module has been developed to study energy balance at the earth's surface. The module uses a graphical interface to model each of the major energy components involved in the partitioning of energy at this surface: net radiation, sensible and latent heat fluxes, ground heat flux, heat storage, anthropogenic heat, and advective heat transport. The graphical interface consists of an energy-balance diagram composed of sky elements, a line or box representing the air or sea surface, and arrows which indicate magnitude and direction of each of the energy fluxes. In April 2005 an energy-balance project and laboratory assignment were developed for a core-curriculum earth science course at Clark Atlanta University. The energy-balance project analyzes surface weather data from an assigned station of the Georgia Automated Environmental Monitoring Network (AEMN). The first part of the project requires the student to print two observations of the "Current Conditions" web page for the assigned station: one between the hours of midnight and 5:00 a.m., and the other between the hours of 3:00- 5:00 p.m. A satellite image of the southeastern United States must accompany each of these printouts. The second part of the project can be completed only after the student has modeled the 4 environmental scenarios taught in the energy-balance laboratory assignment. The student uses the energy-balance model to determine the energy-flux components for each of the printed weather conditions at the assigned station. On successful completion of the project, the student has become familiar with: (1) how weather observations can be used to constrain parameters in a microclimate model, (2) one common type of error in measurement made by weather sensors, (3) some of the uses and limitations of environmental models, and (4) fundamentals of the distribution of energy at the earth's surface. The project and laboratory assignment tie together many of the earth science concepts taught in the course: geology (soils), oceanography (surface mixed layer), and atmospheric science (meteorology of the lowest part of the atmosphere). Details of the project and its impact on student assessment tests and surveys will be presented.

A quasi-molecular dynamics simulation study on the effect of particles collisions in pulsed-laser desorption

NASA Astrophysics Data System (ADS)

Xinyu-Tan; Duanming-Zhang; Shengqin-Feng; Li, Zhi-hua; Li, Guan; Li, Li; Dan, Liu

2006-05-01

The dynamics characteristic and effect of atoms and particulates ejected from the surface generated by nanosecond pulsed-laser ablation are very important. In this work, based on the consideration of the inelasticity and non-uniformity of the plasma particles thermally desorbed from a plane surface into vacuum induced by nanosecond laser ablation, the one-dimensional particles flow is studied on the basis of a quasi-molecular dynamics (QMD) simulation. It is assumed that atoms and particulates ejected from the surface of a target have a Maxwell velocity distribution corresponding to the surface temperature. Particles collisions in the ablation plume. The particles mass is continuous and satisfies fractal theory distribution. Meanwhile, the particles are inelastic. Our results show that inelasticity and non-uniformity strongly affect the dynamics behavior of the particles flow. Along with the decrease of restitution coefficient e and increase of fractional dimension D, velocity distributions of plasma particles system all deviate from the initial Gaussian distribution. The increasing of dissipation energy ΔE leads to density distribution clusterized and closed up to the center mass. Predictions of the particles action based on the proposed fractal and inelasticity model are found to be in agreement with the experimental observation. This verifies the validity of the present model for the dynamics behavior of pulsed-laser-induced particles flow.

Low-Temperature Growth of Two-Dimensional Layered Chalcogenide Crystals on Liquid.

PubMed

Zhou, Yubing; Deng, Bing; Zhou, Yu; Ren, Xibiao; Yin, Jianbo; Jin, Chuanhong; Liu, Zhongfan; Peng, Hailin

2016-03-09

The growth of high-quality two-dimensional (2D) layered chalcogenide crystals is highly important for practical applications in future electronics, optoelectronics, and photonics. Current route for the synthesis of 2D chalcogenide crystals by vapor deposition method mainly involves an energy intensive high-temperature growth process on solid substrates, often suffering from inhomogeneous nucleation density and grain size distribution. Here, we first demonstrate a facile vapor-phase synthesis of large-area high-quality 2D layered chalcogenide crystals on liquid metal surface with relatively low surface energy at a growth temperature as low as ∼100 °C. Uniform and large-domain-sized 2D crystals of GaSe and GaxIn1-xSe were grown on liquid metal surface even supported on a polyimide film. As-grown 2D GaSe crystals have been fabricated to flexible photodetectors, showing high photoresponse and excellent flexibility. Our strategy of energy-sustainable low-temperature growth on liquid metal surface may open a route to the synthesis of high-quality 2D crystals of Ga-, In-, Bi-, Hg-, Pb-, or Sn-based chalcogenides and halides.

Effect of surface ionic screening on the polarization reversal scenario in ferroelectric thin films: Crossover from ferroionic to antiferroionic states

NASA Astrophysics Data System (ADS)

Morozovska, Anna N.; Eliseev, Eugene A.; Kurchak, Anatolii I.; Morozovsky, Nicholas V.; Vasudevan, Rama K.; Strikha, Maksym V.; Kalinin, Sergei V.

2017-12-01

Nonlinear electrostatic interaction between the surface ions of electrochemical nature and ferroelectric dipoles gives rise to the coupled ferroionic states in nanoscale ferroelectrics. Here, we investigate the role of the surface ion formation energy on the polarization states and its reversal mechanisms, domain structure, and corresponding phase diagrams of ferroelectric thin films. Using 3D finite element modeling, we analyze the distribution and hysteresis loops of ferroelectric polarization and ionic charge, and the dynamics of the domain states. These calculations performed over large parameter space delineate the regions of single- and polydomain ferroelectric, ferroionic, antiferroionic, and nonferroelectric states as a function of surface ion formation energy, film thickness, applied voltage, and temperature. We further map the analytical theory for 1D systems onto an effective Landau-Ginzburg free energy and establish the correspondence between the 3D numerical and 1D analytical results. This approach allows us to perform an overview of the ferroionic system phase diagrams and explore the specifics of polarization reversal and domain evolution phenomena.

Effect of surface ionic screening on the polarization reversal scenario in ferroelectric thin films: Crossover from ferroionic to antiferroionic states

DOE PAGES

Morozovska, Anna N.; Eliseev, Eugene A.; Kurchak, Anatolii I.; ...

2017-12-08

Nonlinear electrostatic interaction between the surface ions of electrochemical nature and ferroelectric dipoles gives rise to the coupled ferroionic states in nanoscale ferroelectrics. Here, we investigated the role of the surface ions formation energy value on the polarization states and polarization reversal mechanisms, domain structure and corresponding phase diagrams of ferroelectric thin films. Using 3D finite elements modeling we analyze the distribution and hysteresis loops of ferroelectric polarization and ionic charge, and dynamics of the domain states. These calculations performed over large parameter space delineate the regions of single- and poly- domain ferroelectric, ferroionic, antiferroionic and non-ferroelectric states as amore » function of surface ions formation energy, film thickness, applied voltage and temperature. We further map the analytical theory for 1D system onto effective Landau-Ginzburg free energy and establish the correspondence between the 3D numerical and 1D analytical results. In conclusion, this approach allows performing the overview of the ferroionic system phase diagrams and exploring the specifics of switching and domain evolution phenomena.« less

Effect of surface ionic screening on the polarization reversal scenario in ferroelectric thin films: Crossover from ferroionic to antiferroionic states

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

Morozovska, Anna N.; Eliseev, Eugene A.; Kurchak, Anatolii I.

Nonlinear electrostatic interaction between the surface ions of electrochemical nature and ferroelectric dipoles gives rise to the coupled ferroionic states in nanoscale ferroelectrics. Here, we investigated the role of the surface ions formation energy value on the polarization states and polarization reversal mechanisms, domain structure and corresponding phase diagrams of ferroelectric thin films. Using 3D finite elements modeling we analyze the distribution and hysteresis loops of ferroelectric polarization and ionic charge, and dynamics of the domain states. These calculations performed over large parameter space delineate the regions of single- and poly- domain ferroelectric, ferroionic, antiferroionic and non-ferroelectric states as amore » function of surface ions formation energy, film thickness, applied voltage and temperature. We further map the analytical theory for 1D system onto effective Landau-Ginzburg free energy and establish the correspondence between the 3D numerical and 1D analytical results. In conclusion, this approach allows performing the overview of the ferroionic system phase diagrams and exploring the specifics of switching and domain evolution phenomena.« less

Interaction between like-charged polyelectrolyte-colloid complexes in electrolyte solutions: a Monte Carlo simulation study in the Debye-Hückel approximation.

PubMed

Truzzolillo, D; Bordi, F; Sciortino, F; Sennato, S

2010-07-14

We study the effective interaction between differently charged polyelectrolyte-colloid complexes in electrolyte solutions via Monte Carlo simulations. These complexes are formed when short and flexible polyelectrolyte chains adsorb onto oppositely charged colloidal spheres, dispersed in an electrolyte solution. In our simulations the bending energy between adjacent monomers is small compared to the electrostatic energy, and the chains, once adsorbed, do not exchange with the solution, although they rearrange on the particles surface to accommodate further adsorbing chains or due to the electrostatic interaction with neighbor complexes. Rather unexpectedly, when two interacting particles approach each other, the rearrangement of the surface charge distribution invariably produces antiparallel dipolar doublets that invert their orientation at the isoelectric point. These findings clearly rule out a contribution of dipole-dipole interactions to the observed attractive interaction between the complexes, pointing out that such suspensions cannot be considered dipolar fluids. On varying the ionic strength of the electrolyte, we find that a screening length kappa(-1), short compared with the size of the colloidal particles, is required in order to observe the attraction between like-charged complexes due to the nonuniform distribution of the electric charge on their surface ("patch attraction"). On the other hand, by changing the polyelectrolyte/particle charge ratio xi(s), the interaction between like-charged polyelectrolyte-decorated particles, at short separations, evolves from purely repulsive to strongly attractive. Hence, the effective interaction between the complexes is characterized by a potential barrier, whose height depends on the net charge and on the nonuniformity of their surface charge distribution.

Spin-imbalanced pairing and Fermi surface deformation in flat bands

NASA Astrophysics Data System (ADS)

Huhtinen, Kukka-Emilia; Tylutki, Marek; Kumar, Pramod; Vanhala, Tuomas I.; Peotta, Sebastiano; Törmä, Päivi

2018-06-01

We study the attractive Hubbard model with spin imbalance on two lattices featuring a flat band: the Lieb and kagome lattices. We present mean-field phase diagrams featuring exotic superfluid phases, similar to the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state, whose stability is confirmed by dynamical mean-field theory. The nature of the pairing is found to be richer than just the Fermi surface shift responsible for the usual FFLO state. The presence of a flat band allows for changes in the particle momentum distributions at null energy cost. This facilitates formation of nontrivial superfluid phases via multiband Cooper pair formation: the momentum distribution of the spin component in the flat band deforms to mimic the Fermi surface of the other spin component residing in a dispersive band. The Fermi surface of the unpaired particles that are typical for gapless superfluids becomes deformed as well. The results highlight the profound effect of flat dispersions on Fermi surface instabilities, and provide a potential route for observing spin-imbalanced superfluidity and superconductivity.

Canopies to Continents: What spatial scales are needed to represent landcover distributions in earth system models?

NASA Astrophysics Data System (ADS)

Guenther, A. B.; Duhl, T.

2011-12-01

Increasing computational resources have enabled a steady improvement in the spatial resolution used for earth system models. Land surface models and landcover distributions have kept ahead by providing higher spatial resolution than typically used in these models. Satellite observations have played a major role in providing high resolution landcover distributions over large regions or the entire earth surface but ground observations are needed to calibrate these data and provide accurate inputs for models. As our ability to resolve individual landscape components improves, it is important to consider what scale is sufficient for providing inputs to earth system models. The required spatial scale is dependent on the processes being represented and the scientific questions being addressed. This presentation will describe the development a contiguous U.S. landcover database using high resolution imagery (1 to 1000 meters) and surface observations of species composition and other landcover characteristics. The database includes plant functional types and species composition and is suitable for driving land surface models (CLM and MEGAN) that predict land surface exchange of carbon, water, energy and biogenic reactive gases (e.g., isoprene, sesquiterpenes, and NO). We investigate the sensitivity of model results to landcover distributions with spatial scales ranging over six orders of magnitude (1 meter to 1000000 meters). The implications for predictions of regional climate and air quality will be discussed along with recommendations for regional and global earth system modeling.

Exact solutions to model surface and volume charge distributions

NASA Astrophysics Data System (ADS)

Mukhopadhyay, S.; Majumdar, N.; Bhattacharya, P.; Jash, A.; Bhattacharya, D. S.

2016-10-01

Many important problems in several branches of science and technology deal with charges distributed along a line, over a surface and within a volume. Recently, we have made use of new exact analytic solutions of surface charge distributions to develop the nearly exact Boundary Element Method (neBEM) toolkit. This 3D solver has been successful in removing some of the major drawbacks of the otherwise elegant Green's function approach and has been found to be very accurate throughout the computational domain, including near- and far-field regions. Use of truly distributed singularities (in contrast to nodally concentrated ones) on rectangular and right-triangular elements used for discretizing any three-dimensional geometry has essentially removed many of the numerical and physical singularities associated with the conventional BEM. In this work, we will present this toolkit and the development of several numerical models of space charge based on exact closed-form expressions. In one of the models, Particles on Surface (ParSur), the space charge inside a small elemental volume of any arbitrary shape is represented as being smeared on several surfaces representing the volume. From the studies, it can be concluded that the ParSur model is successful in getting the estimates close to those obtained using the first-principles, especially close to and within the cell. In the paper, we will show initial applications of ParSur and other models in problems related to high energy physics.

Field-emission from parabolic tips: Current distributions, the net current, and effective emission area

NASA Astrophysics Data System (ADS)

Biswas, Debabrata

2018-04-01

Field emission from nano-structured emitters primarily takes place from the tips. Using recent results on the variation of the enhancement factor around the apex [Biswas et al., Ultramicroscopy 185, 1-4 (2018)], analytical expressions for the surface distribution of net emitted electrons, as well as the total and normal energy distributions are derived in terms of the apex radius Ra and the local electric field at the apex Ea. Formulae for the net emitted current and effective emission area in terms of these quantities are also obtained.

Optimized Hypernetted-Chain Solutions for Helium -4 Surfaces and Metal Surfaces

NASA Astrophysics Data System (ADS)

Qian, Guo-Xin

This thesis is a study of inhomogeneous Bose systems such as liquid ('4)He slabs and inhomogeneous Fermi systems such as the electron gas in metal films, at zero temperature. Using a Jastrow-type many-body wavefunction, the ground state energy is expressed by means of Bogoliubov-Born-Green-Kirkwood -Yvon and Hypernetted-Chain techniques. For Bose systems, Euler-Lagrange equations are derived for the one- and two -body functions and systematic approximation methods are physically motivated. It is shown that the optimized variational method includes a self-consistent summation of ladder- and ring-diagrams of conventional many-body theory. For Fermi systems, a linear potential model is adopted to generate the optimized Hartree-Fock basis. Euler-Lagrange equations are derived for the two-body correlations which serve to screen the strong bare Coulomb interaction. The optimization of the pair correlation leads to an expression of correlation energy in which the state averaged RPA part is separated. Numerical applications are presented for the density profile and pair distribution function for both ('4)He surfaces and metal surfaces. Both the bulk and surface energies are calculated in good agreement with experiments.

Physics of greenhouse effect and convection in warm oceans

NASA Technical Reports Server (NTRS)

Inamdar, A. K.; Ramanathan, V.

1994-01-01

Sea surface temperature (SST) in roughly 50% of the tropical Pacific Ocean is warm enough (SST greater than 300 K) to permit deep convection. This paper examines the effects of deep convection on the climatological mean vertical distributions of water vapor and its greenhouse effect over such warm oceans. The study, which uses a combination of satellite radiation budget observations, atmospheric soundings deployed from ships, and radiation model calculations, also examines the link between SST, vertical distribution of water vapor, and its greenhouse effect in the tropical oceans. Since the focus of the study is on the radiative effects of water vapor, the radiation model calculations do not include the effects of clouds. The data are grouped into nonconvective and convective categories using SST as an index for convective activity. On average, convective regions are more humid, trap significantly more longwave radiation, and emit more radiation to the sea surface. The greenhouse effect in regions of convection operates as per classical ideas, that is, as the SST increases, the atmosphere traps the excess longwave energy emitted by the surface and reradiates it locally back to the ocean surface. The important departure from the classical picture is that the net (up minus down) fluxes at the surface and at the top of the atmosphere decrease with an increase in SST; that is, the surface and the surface-troposphere column lose the ability to radiate the excess energy to space. The cause of this super greenhouse effect at the surface is the rapid increase in the lower-troposphere humidity with SST; that of the column is due to a combination of increase in humidity in the entire column and increase in the lapse rate within the lower troposphere. The increase in the vertical distribution of humidity far exceeds that which can be attributed to the temperature dependence of saturation vapor pressure; that is, the tropospheric relative humidity is larger in convective regions. The positive coupling between SST and the radiative warming of the surface by the water vapor greenhouse effect is also shown to exist on interannual time scales.

Effects of oxidation on surface heterogeneity of carbosils

NASA Astrophysics Data System (ADS)

Charmas, B.; Leboda, R.; Gérard, G.; Villiéras, F.

2002-08-01

Carbon-silica adsorbents (carbosils), prepared by pyrolysis of methylene chloride (CH 2Cl 2) on the surface of a porous silica gel, were subjected to an oxidizing hydrothermal treatment (HTT) at 200 °C, using a hydrogen peroxide water solution as a modification medium. Conventional nitrogen adsorption volumetry and low-pressure argon and nitrogen adsorption techniques were used to analyze and compare textural properties and surface heterogeneity of initial and hydrothermally treated samples. In the presence of carbon, the mesoporous network of silica gel is protected from the massive collapse generally observed after oxidizing HTT. For carbosils, some changes occur during HTT, leading to a slight decrease of specific surface areas accompanied by an increase in mean mesopore size. The argon and nitrogen condensation energy distributions, derived from low-pressure adsorption experiments, indicate that both silica and pyrocarbon materials were modified during HTT. Depolymerization and recondensation processes occur for silica, creating new silica surfaces. These processes are responsible of the decrease in specific surface areas. For pyrocarbon, similar depolymerization and recondensation processes probably occur, creating new and high-energy surface sites.

Modeling 2D and 3D periodic nanostructuring of materials with ultrafast laser pulses (Conference Presentation)

NASA Astrophysics Data System (ADS)

Colombier, Jean-Philippe; Rudenko, Anton; Bévillon, Emile; Zhang, Hao; Itina, Tatiana E.; Stoian, Razvan

2017-03-01

Generation of periodic arrangements of matter on materials irradiated by laser fields of uniform and isotropic energy distribution is a key issue in controlling laser structuring processes below the diffractive limit. Using three-dimensional finite-difference time-domain methods, we evaluate energy deposition patterns below a material's rough surface [1] and in bulk dielectric materials containing randomly distributed nano-inhomogeneities [2]. We show that both surface and volume patterns can be attributed to spatially ordered electromagnetic solutions of linear and nonlinear Maxwell equations. In particular, simulations revealed that anisotropic energy deposition results from the coherent superposition of the incident and the inhomogeneity-scattered light waves. Transient electronic response is also analyzed by kinetic equations of free electron excitation/relaxation processes for dielectrics and by ab initio calculations for metals. They show that for nonplasmonic metals, ultrafast carrier excitation can drastically affect electronic structures, driving a transient surface plasmonic state with high consequences for optical resonances generation [3]. Comparing condition formations of 2D laser-induced periodic surface structures (LIPSS) and 3D self-organized nanogratings, we will discuss the role of collective scattering of nanoroughness and the feedback-driven growth of the nanostructures. [1] H. Zhang, J.P. Colombier, C. Li, N. Faure, G. Cheng, and R. Stoian, Physical Review B 92, 174109 (2015). [2] A. Rudenko, J.P. Colombier, and T.E. Itina, Physical Review B 93 (7), 075427 (2016). [3] E. Bévillon, J.P. Colombier, V. Recoules, H. Zhang, C. Li and R. Stoian, Physical Review B 93 (16), 165416 (2016).

Distributed approximating functional fit of the H{sub 3} {ital ab initio} potential-energy data of Liu and Siegbahn

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

Frishman, A.; Hoffman, D.K.; Kouri, D.J.

1997-07-01

We report a distributed approximating functional (DAF) fit of the {ital ab initio} potential-energy data of Liu [J. Chem. Phys. {bold 58}, 1925 (1973)] and Siegbahn and Liu [{ital ibid}. {bold 68}, 2457 (1978)]. The DAF-fit procedure is based on a variational principle, and is systematic and general. Only two adjustable parameters occur in the DAF leading to a fit which is both accurate (to the level inherent in the input data; RMS error of 0.2765 kcal/mol) and smooth ({open_quotes}well-tempered,{close_quotes} in DAF terminology). In addition, the LSTH surface of Truhlar and Horowitz based on this same data [J. Chem. Phys.more » {bold 68}, 2466 (1978)] is itself approximated using only the values of the LSTH surface on the same grid coordinate points as the {ital ab initio} data, and the same DAF parameters. The purpose of this exercise is to demonstrate that the DAF delivers a well-tempered approximation to a known function that closely mimics the true potential-energy surface. As is to be expected, since there is only roundoff error present in the LSTH input data, even more significant figures of fitting accuracy are obtained. The RMS error of the DAF fit, of the LSTH surface at the input points, is 0.0274 kcal/mol, and a smooth fit, accurate to better than 1cm{sup {minus}1}, can be obtained using more than 287 input data points. {copyright} {ital 1997 American Institute of Physics.}« less

Integrated photocatalytic filtration array for indoor air quality control.

PubMed

Denny, Frans; Permana, Eric; Scott, Jason; Wang, Jing; Pui, David Y H; Amal, Rose

2010-07-15

Photocatalytic and filtration technologies were integrated to develop a hybrid system capable of removing and oxidizing organic pollutants from an air stream. A fluidized bed aerosol generator (FBAG) was adapted to prepare TiO(2)-loaded ventilation filters for the photodegradation of gas phase ethanol. Compared to a manually loaded filter, the ethanol photodegradation rate constant for the FBAG coated filter increased by 361%. Additionally, the presence of the photogenerated intermediate product, acetaldehyde, was reduced and the time for mineralization to CO(2) was accelerated. These improvements were attributed to the FBAG system providing a more uniform distribution of TiO(2) particles across the filter surface leading to greater accessibility by the UV light. A dual-UV-lamp system, as opposed to a single-lamp system, enhanced photocatalytic filter performance demonstrating the importance of high light irradiance and light distribution across the filter surface. Substituting the blacklight blue lamps with a UV-light-emitting-diode (UV-LED) array led to further improvement as well as suppressed the electrical energy per order (EE/O) by a factor of 6. These improvements derived from the more uniform distribution of light irradiance as well as the higher efficiency of UV-LEDs in converting electrical energy to photons.

Extracting the distribution of laser damage precursors on fused silica surfaces for 351 nm, 3 ns laser pulses at high fluences (20-150 J/cm2).

PubMed

Laurence, Ted A; Bude, Jeff D; Ly, Sonny; Shen, Nan; Feit, Michael D

2012-05-07

Surface laser damage limits the lifetime of optics for systems guiding high fluence pulses, particularly damage in silica optics used for inertial confinement fusion-class lasers (nanosecond-scale high energy pulses at 355 nm/3.5 eV). The density of damage precursors at low fluence has been measured using large beams (1-3 cm); higher fluences cannot be measured easily since the high density of resulting damage initiation sites results in clustering. We developed automated experiments and analysis that allow us to damage test thousands of sites with small beams (10-30 µm), and automatically image the test sites to determine if laser damage occurred. We developed an analysis method that provides a rigorous connection between these small beam damage test results of damage probability versus laser pulse energy and the large beam damage results of damage precursor densities versus fluence. We find that for uncoated and coated fused silica samples, the distribution of precursors nearly flattens at very high fluences, up to 150 J/cm2, providing important constraints on the physical distribution and nature of these precursors.

The Statistical Mechanics of Solar Wind Hydroxylation at the Moon, Within Lunar Magnetic Anomalies, and at Phobos

NASA Technical Reports Server (NTRS)

Farrell, W. M.; Hurley, D. M.; Esposito, V. J.; Mclain, J. L.; Zimmerman, M. I.

2017-01-01

We present a new formalism to describe the outgassing of hydrogen initially implanted by the solar wind protons into exposed soils on airless bodies. The formalism applies a statistical mechanics approach similar to that applied recently to molecular adsorption onto activated surfaces. The key element enabling this formalism is the recognition that the interatomic potential between the implanted H and regolith-residing oxides is not of singular value but possess a distribution of trapped energy values at a given temperature, F(U,T). All subsequent derivations of the outward diffusion and H retention rely on the specific properties of this distribution. We find that solar wind hydrogen can be retained if there are sites in the implantation layer with activation energy values exceeding 0.5eV. We especially examine the dependence of H retention applying characteristic energy values found previously for irradiated silica and mature lunar samples. We also apply the formalism to two cases that differ from the typical solar wind implantation at the Moon. First, we test for a case of implantation in magnetic anomaly regions where significantly lower-energy ions of solar wind origin are expected to be incident with the surface. In magnetic anomalies, H retention is found to be reduced due to the reduced ion flux and shallower depth of implantation. Second, we also apply the model to Phobos where the surface temperature range is not as extreme as the Moon. We find the H atom retention in this second case is higher than the lunar case due to the reduced thermal extremes (that reduces outgassing).

A Method for Extracting the Free Energy Surface and Conformational Dynamics of Fast-Folding Proteins from Single Molecule Photon Trajectories

PubMed Central

2015-01-01

Single molecule fluorescence spectroscopy holds the promise of providing direct measurements of protein folding free energy landscapes and conformational motions. However, fulfilling this promise has been prevented by technical limitations, most notably, the difficulty in analyzing the small packets of photons per millisecond that are typically recorded from individual biomolecules. Such limitation impairs the ability to accurately determine conformational distributions and resolve sub-millisecond processes. Here we develop an analytical procedure for extracting the conformational distribution and dynamics of fast-folding proteins directly from time-stamped photon arrival trajectories produced by single molecule FRET experiments. Our procedure combines the maximum likelihood analysis originally developed by Gopich and Szabo with a statistical mechanical model that describes protein folding as diffusion on a one-dimensional free energy surface. Using stochastic kinetic simulations, we thoroughly tested the performance of the method in identifying diverse fast-folding scenarios, ranging from two-state to one-state downhill folding, as a function of relevant experimental variables such as photon count rate, amount of input data, and background noise. The tests demonstrate that the analysis can accurately retrieve the original one-dimensional free energy surface and microsecond folding dynamics in spite of the sub-megahertz photon count rates and significant background noise levels of current single molecule fluorescence experiments. Therefore, our approach provides a powerful tool for the quantitative analysis of single molecule FRET experiments of fast protein folding that is also potentially extensible to the analysis of any other biomolecular process governed by sub-millisecond conformational dynamics. PMID:25988351

Effects of geometry and chemistry on hydrophobic solvation

PubMed Central

Harris, Robert C.; Pettitt, B. Montgomery

2014-01-01

Inserting an uncharged van der Waals (vdw) cavity into water disrupts the distribution of water and creates attractive dispersion interactions between the solvent and solute. This free-energy change is the hydrophobic solvation energy (ΔGvdw). Frequently, it is assumed to be linear in the solvent-accessible surface area, with a positive surface tension (γ) that is independent of the properties of the molecule. However, we found that γ for a set of alkanes differed from that for four configurations of decaalanine, and γ = −5 was negative for the decaalanines. These findings conflict with the notion that ΔGvdw favors smaller A. We broke ΔGvdw into the free energy required to exclude water from the vdw cavity (ΔGrep) and the free energy of forming the attractive interactions between the solute and solvent (ΔGatt) and found that γ < 0 for the decaalanines because −γatt > γrep and γatt < 0. Additionally, γatt and γrep for the alkanes differed from those for the decaalanines, implying that none of ΔGatt, ΔGrep, and ΔGvdw can be computed with a constant surface tension. We also showed that ΔGatt could not be computed from either the initial or final water distributions, implying that this quantity is more difficult to compute than is sometimes assumed. Finally, we showed that each atom’s contribution to γrep depended on multibody interactions with its surrounding atoms, implying that these contributions are not additive. These findings call into question some hydrophobic models. PMID:25258413

A Method for Extracting the Free Energy Surface and Conformational Dynamics of Fast-Folding Proteins from Single Molecule Photon Trajectories.

PubMed

Ramanathan, Ravishankar; Muñoz, Victor

2015-06-25

Single molecule fluorescence spectroscopy holds the promise of providing direct measurements of protein folding free energy landscapes and conformational motions. However, fulfilling this promise has been prevented by technical limitations, most notably, the difficulty in analyzing the small packets of photons per millisecond that are typically recorded from individual biomolecules. Such limitation impairs the ability to accurately determine conformational distributions and resolve sub-millisecond processes. Here we develop an analytical procedure for extracting the conformational distribution and dynamics of fast-folding proteins directly from time-stamped photon arrival trajectories produced by single molecule FRET experiments. Our procedure combines the maximum likelihood analysis originally developed by Gopich and Szabo with a statistical mechanical model that describes protein folding as diffusion on a one-dimensional free energy surface. Using stochastic kinetic simulations, we thoroughly tested the performance of the method in identifying diverse fast-folding scenarios, ranging from two-state to one-state downhill folding, as a function of relevant experimental variables such as photon count rate, amount of input data, and background noise. The tests demonstrate that the analysis can accurately retrieve the original one-dimensional free energy surface and microsecond folding dynamics in spite of the sub-megahertz photon count rates and significant background noise levels of current single molecule fluorescence experiments. Therefore, our approach provides a powerful tool for the quantitative analysis of single molecule FRET experiments of fast protein folding that is also potentially extensible to the analysis of any other biomolecular process governed by sub-millisecond conformational dynamics.

Stability of surface and subsurface hydrogen on and in Au/Ni near-surface alloys

DOE PAGES

Celik, Fuat E.; Mavrikakis, Manos

2015-01-12

Periodic, self-consistent DFT-GGA (PW91) calculations were used to study the interaction of hydrogen atoms with the (111) surfaces of substitutional near-surface alloys (NSAs) of Au and Ni with different surface layer compositions and different arrangements of Au atoms in the surface layer. The effect of hydrogen adsorption on the surface and in the first and second subsurface layers of the NSAs was studied. Increasing the Au content in the surface layer weakens hydrogen binding on the surface, but strengthens subsurface binding, suggesting that the distribution of surface and subsurface hydrogen will be different than that on pure Ni(111). While themore » metal composition of the surface layer has an effect on the binding energy of hydrogen on NSA surfaces, the local composition of the binding site has a stronger effect. For example, fcc hollow sites consisting of three Ni atoms bind H nearly as strongly as on Ni(111), and fcc sites consisting of three Au atoms bind H nearly as weakly as on Au(111). Sites with one or two Au atoms show intermediate binding energies. The preference of hydrogen for three-fold Ni hollow sites alters the relative stabilities of different surface metal atom arrangements, and may provide a driving force for adsorbate-induced surface rearrangement.« less

Stability of Surface and Subsurface Hydrogen on and in Au/Ni Near-Surface Alloys

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

Celik, Fuat E.; Mavrikakis, Manos

2015-10-01

Periodic, self-consistent DFT-GGA (PW91) calculations were used to study the interaction of hydrogen atoms with the (111) surfaces of substitutional near-surface alloys (NSAs) of Au and Ni with different surface layer compositions and different arrangements of Au atoms in the surface layer. The effect of hydrogen adsorption on the surface and in the first and second subsurface layers of the NSAs was studied. Increasing the Au content in the surface layer weakens hydrogen binding on the surface, but strengthens subsurface binding, suggesting that the distribution of surface and subsurface hydrogen will be different than that on pure Ni(111). While themore » metal composition of the surface layer has an effect on the binding energy of hydrogen on NSA surfaces, the local composition of the binding site has a stronger effect. For example, fcc hollow sites consisting of three Ni atoms bind H nearly as strongly as on Ni(111), and fcc sites consisting of three Au atoms bind H nearly as weakly as on Au(111). Sites with one or two Au atoms show intermediate binding energies. The preference of hydrogen for three-fold Ni hollow sites alters the relative stabilities of different surface metal atom arrangements, and may provide a driving force for adsorbate-induced surface rearrangement.« less

Stability of surface and subsurface hydrogen on and in Au/Ni near-surface alloys

NASA Astrophysics Data System (ADS)

Celik, Fuat E.; Mavrikakis, Manos

2015-10-01

Periodic, self-consistent DFT-GGA (PW91) calculations were used to study the interaction of hydrogen atoms with the (111) surfaces of substitutional near-surface alloys (NSAs) of Au and Ni with different surface layer compositions and different arrangements of Au atoms in the surface layer. The effect of hydrogen adsorption on the surface and in the first and second subsurface layers of the NSAs was studied. Increasing the Au content in the surface layer weakens hydrogen binding on the surface, but strengthens subsurface binding, suggesting that the distribution of surface and subsurface hydrogen will be different than that on pure Ni(111). While the metal composition of the surface layer has an effect on the binding energy of hydrogen on NSA surfaces, the local composition of the binding site has a stronger effect. For example, fcc hollow sites consisting of three Ni atoms bind H nearly as strongly as on Ni(111), and fcc sites consisting of three Au atoms bind H nearly as weakly as on Au(111). Sites with one or two Au atoms show intermediate binding energies. The preference of hydrogen for three-fold Ni hollow sites alters the relative stabilities of different surface metal atom arrangements, and may provide a driving force for adsorbate-induced surface rearrangement.

Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole.3H2O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies

NASA Astrophysics Data System (ADS)

Murthy, P. Krishna; Smitha, M.; Sheena Mary, Y.; Armaković, Stevan; Armaković, Sanja J.; Rao, R. Sreenivasa; Suchetan, P. A.; Giri, L.; Pavithran, Rani; Van Alsenoy, C.

2017-12-01

Crystal and molecular structure of newly synthesized compound 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole (BMMBI) has been authenticated by single crystal X-ray diffraction, FT-IR, FT-Raman, 1H NMR, 13C NMR and UV-Visible spectroscopic techniques; compile both experimental and theoretical results which are performed by DFT/B3LYP/6-311++G(d,p) method at ground state in gas phase. Visualize nature and type of intermolecular interactions and crucial role of these interactions in supra-molecular architecture has been investigated by use of a set of graphical tools 3D-Hirshfeld surfaces and 2D-fingerprint plots analysis. The title compound stabilized by strong intermolecular hydrogen bonds N⋯Hsbnd O and O⋯Hsbnd O, which are envisaged by dark red spots on dnorm mapped surfaces and weak Br⋯Br contacts envisaged by red spot on dnorm mapped surface. The detailed fundamental vibrational assignments of wavenumbers were aid by with help of Potential Energy distribution (PED) analysis by using GAR2PED program and shows good agreement with experimental values. Besides frontier orbitals analysis, global reactivity descriptors, natural bond orbitals and Mullikan charges analysis were performed by same basic set at ground state in gas phase. Potential reactive sites of the title compound have been identified by ALIE, Fukui functions and MEP, which are mapped to the electron density surfaces. Stability of BMMBI have been investigated from autoxidation process and pronounced interaction with water (hydrolysis) by using bond dissociation energies (BDE) and radial distribution functions (RDF), respectively after MD simulations. In order to identify molecule's most important reactive spots we have used a combination of DFT calculations and MD simulations. Reactivity study encompassed calculations of a set of quantities such as: HOMO-LUMO gap, MEP and ALIE surfaces, Fukui functions, bond dissociation energies and radial distribution functions. To confirm the potential of title molecule in the area of pharmaceutics, we have also calculated a series of drug likeness parameters. Possibly important biological activity of BMMBI molecule was also confirmed by molecular docking study.

Air-sea heat exchange, an element of the water cycle

NASA Technical Reports Server (NTRS)

Chahine, M. T.

1984-01-01

The distribution and variation of water vapor, clouds and precipitation are examined. Principal driving forces for these distributions are energy exchange and evaporation at the air-sea interface, which are also important elements of air-sea interaction studies. The overall aim of air-sea interaction studies is to quantitatively determine mass, momentum and energy fluxes, with the goal of understanding the mechanisms controlling them. The results of general circulation simulations indicate that the atmosphere in mid-latitudes responds to changes in the oceanic surface conditions in the tropics. This correlation reflects the strong interaction between tropical and mid-latitude conditions caused by the transport of heat and momentum from the tropics. Studies of air-sea exchanges involve a large number of physica, chemical and dynamical processes including heat flux, radiation, sea-surface temperature, precipitation, winds and ocean currents. The fluxes of latent heat are studied and the potential use of satellite data in determining them evaluated. Alternative ways of inferring heat fluxes will be considered.

Phonon Surface Scattering and Thermal Energy Distribution in Superlattices.

PubMed

Kothari, Kartik; Maldovan, Martin

2017-07-17

Thermal transport at small length scales has attracted significant attention in recent years and various experimental and theoretical methods have been developed to establish the reduced thermal conductivity. The fundamental understanding of how phonons move and the physical mechanisms behind nanoscale thermal transport, however, remains poorly understood. Here we move beyond thermal conductivity calculations and provide a rigorous and comprehensive physical description of thermal phonon transport in superlattices by solving the Boltzmann transport equation and using the Beckman-Kirchhoff surface scattering theory with shadowing to precisely describe phonon-surface interactions. We show that thermal transport in superlattices can be divided in two different heat transport modes having different physical properties at small length scales: layer-restricted and extended heat modes. We study how interface conditions, periodicity, and composition can be used to manipulate the distribution of thermal energy flow among such layer-restricted and extended heat modes. From predicted frequency and mean free path spectra of superlattices, we also investigate the existence of wave effects. The results and insights in this paper advance the fundamental understanding of heat transport in superlattices and the prospects of rationally designing thermal systems with tailored phonon transport properties.

Surface Modification and Damage of MeV-Energy Heavy Ion Irradiation on Gold Nanowires.

PubMed

Cheng, Yaxiong; Yao, Huijun; Duan, Jinglai; Xu, Lijun; Zhai, Pengfei; Lyu, Shuangbao; Chen, Yonghui; Maaz, Khan; Mo, Dan; Sun, Youmei; Liu, Jie

2017-05-15

Gold nanowires with diameters ranging from 20 to 90 nm were fabricated by the electrochemical deposition technique in etched ion track polycarbonate templates and were then irradiated by Xe and Kr ions with the energy in MeV range. The surface modification of nanowires was studied by scanning electron microscopy (SEM) and transmission electron microscopy (TEM) characterizations. Different craters with and without protrusion on the gold nanowires were analyzed, and the two corresponding formation mechanisms, i.e., plastic flow and micro-explosion, were investigated. In addition, the sputtered gold nanoparticles caused by ion irradiation were studied and it was confirmed that the surface damage produced in gold nanowires was increased as the diameter of the nanowires decreased. It was also found that heavy ion irradiation can also create stacking fault tetrahedrons (SFTs) in gold nanowires and three different SFTs were confirmed in irradiated nanowires. A statistical analysis of the size distribution of SFTs in gold nanowires proved that the average size distribution of SFT was positively related to the nuclear stopping power of incident ions, i.e., the higher nuclear stopping power of incident ions could generate SFT with a larger average size in gold nanowires.

Surface Modification and Damage of MeV-Energy Heavy Ion Irradiation on Gold Nanowires

PubMed Central

Cheng, Yaxiong; Yao, Huijun; Duan, Jinglai; Xu, Lijun; Zhai, Pengfei; Lyu, Shuangbao; Chen, Yonghui; Maaz, Khan; Mo, Dan; Sun, Youmei; Liu, Jie

2017-01-01

Gold nanowires with diameters ranging from 20 to 90 nm were fabricated by the electrochemical deposition technique in etched ion track polycarbonate templates and were then irradiated by Xe and Kr ions with the energy in MeV range. The surface modification of nanowires was studied by scanning electron microscopy (SEM) and transmission electron microscopy (TEM) characterizations. Different craters with and without protrusion on the gold nanowires were analyzed, and the two corresponding formation mechanisms, i.e., plastic flow and micro-explosion, were investigated. In addition, the sputtered gold nanoparticles caused by ion irradiation were studied and it was confirmed that the surface damage produced in gold nanowires was increased as the diameter of the nanowires decreased. It was also found that heavy ion irradiation can also create stacking fault tetrahedrons (SFTs) in gold nanowires and three different SFTs were confirmed in irradiated nanowires. A statistical analysis of the size distribution of SFTs in gold nanowires proved that the average size distribution of SFT was positively related to the nuclear stopping power of incident ions, i.e., the higher nuclear stopping power of incident ions could generate SFT with a larger average size in gold nanowires. PMID:28505116

Biomimetic Water-Collecting Fabric with Light-Induced Superhydrophilic Bumps.

PubMed

Wang, Yuanfeng; Wang, Xiaowen; Lai, Chuilin; Hu, Huawen; Kong, Yeeyee; Fei, Bin; Xin, John H

2016-02-10

To develop an efficient water-collecting surface that integrates both fast water-capturing and easy drainage properties is of high current interest for addressing global water issues. In this work, a superhydrophobic surface was fabricated on cotton fabric via manipulation of both the surface roughness and surface energy. This was followed by a subsequent spray coating of TiO2 nanosol that created light-induced superhydrophilic bumps with a unique raised structure as a result of the interfacial tension of the TiO2 nanosol sprayed on the superhydrophobic fiber surface. These raised TiO2 bumps induce both a wettability gradient and a shape gradient, synergistically accelerating water coalescence and water collection. The in-depth study revealed that the quantity and the distribution of the TiO2 had a significant impact on the final water collection efficiency. This inexpensive and facilely fabricated fabric biomimicks the desert beetle's back and spider silk, which are capable of fog harvesting without additional energy consumption.

Black Hole Magnetospheres

NASA Astrophysics Data System (ADS)

Nathanail, Antonios; Contopoulos, Ioannis

2014-06-01

We investigate the structure of the steady-state force-free magnetosphere around a Kerr black hole in various astrophysical settings. The solution Ψ(r, θ) depends on the distributions of the magnetic field line angular velocity ω(Ψ) and the poloidal electric current I(Ψ). These are obtained self-consistently as eigenfunctions that allow the solution to smoothly cross the two singular surfaces of the problem, the inner light surface inside the ergosphere, and the outer light surface, which is the generalization of the pulsar light cylinder. Magnetic field configurations that cross both singular surfaces (e.g., monopole, paraboloidal) are uniquely determined. Configurations that cross only one light surface (e.g., the artificial case of a rotating black hole embedded in a vertical magnetic field) are degenerate. We show that, similar to pulsars, black hole magnetospheres naturally develop an electric current sheet that potentially plays a very important role in the dissipation of black hole rotational energy and in the emission of high-energy radiation.

The WCRP/GEWEX Surface Radiation Budget Project Release 2: An Assessment of Surface Fluxes at 1 Degree Resolution

NASA Technical Reports Server (NTRS)

Stackhouse, P. W., Jr.; Gupta, S. K.; Cox, S. J.; Chiacchio, M.; Mikovitz, J. C.

2004-01-01

The U.S. National Aeronautics and Space Administration (NASA) based Surface Radiation Budget (SRB) Project in association with the World Climate Research Programme Global Energy and Water Cycle Experiment (WCRP/GEWEX) is preparing a new 1 deg x 1 deg horizontal resolution product for distribution scheduled for release in early 2001. The new release contains several significant upgrades from the previous version. This paper summarizes the most significant upgrades and presents validation results as an assessment of the new data set.

Wear of carbide inserts with complex surface treatment when milling nickel alloy

NASA Astrophysics Data System (ADS)

Fedorov, Sergey; Swe, Min Htet; Kapitanov, Alexey; Egorov, Sergey

2018-03-01

One of the effective ways of strengthening hard alloys is the creating structure layers on their surface with the gradient distribution of physical and mechanical properties between the wear-resistant coating and the base material. The article discusses the influence of the near-surface layer which is modified by low-energy high-current electron-beam alloying and the upper anti-friction layer in a multi-component coating on the wear mechanism of the replaceable multifaceted plates in the dry milling of the difficult to machine nickel alloys.

Ion scattering and electron spectroscopy of the chemical species at a HF-prepared Si(211) surface

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

Jaime-Vasquez, M.; Martinka, M.; Groenert, M.

2006-01-16

The species and the nature of their chemical bonds at the surface of a hydrogen-terminated Si(211) wafer were characterized using temperature desorption spectroscopy, ion scattering spectroscopy, and electron spectroscopy. The surface region is dominated by monohydride species with dihydrides present in small amounts. Fluorine is distributed across the top layer as largely a physisorbed species to the Si substrate. Low-energy {sup 3}He{sup +} ions remove the H and F species with only minimal damage to the underlying region.

Improving wind energy forecasts using an Ensemble Kalman Filter data assimilation technique in a fully coupled hydrologic and atmospheric model

NASA Astrophysics Data System (ADS)

Williams, J. L.; Maxwell, R. M.; Delle Monache, L.

2012-12-01

Wind power is rapidly gaining prominence as a major source of renewable energy. Harnessing this promising energy source is challenging because of the chaotic nature of wind and its propensity to change speed and direction over short time scales. Accurate forecasting tools are critical to support the integration of wind energy into power grids and to maximize its impact on renewable energy portfolios. Numerous studies have shown that soil moisture distribution and land surface vegetative processes profoundly influence atmospheric boundary layer development and weather processes on local and regional scales. Using the PF.WRF model, a fully-coupled hydrologic and atmospheric model employing the ParFlow hydrologic model with the Weather Research and Forecasting model coupled via mass and energy fluxes across the land surface, we have explored the connections between the land surface and the atmosphere in terms of land surface energy flux partitioning and coupled variable fields including hydraulic conductivity, soil moisture and wind speed, and demonstrated that reductions in uncertainty in these coupled fields propagate through the hydrologic and atmospheric system. We have adapted the Data Assimilation Research Testbed (DART), an implementation of the robust Ensemble Kalman Filter data assimilation algorithm, to expand our capability to nudge forecasts produced with the PF.WRF model using observational data. Using a semi-idealized simulation domain, we examine the effects of assimilating observations of variables such as wind speed and temperature collected in the atmosphere, and land surface and subsurface observations such as soil moisture on the quality of forecast outputs. The sensitivities we find in this study will enable further studies to optimize observation collection to maximize the utility of the PF.WRF-DART forecasting system.

Distribución superficial de impactos en Iapetus originada por el remanente de una colisión

NASA Astrophysics Data System (ADS)

Zoppetti, F. A.; Leiva, A. M.; Briozzo, C. B.

2015-08-01

By means of Circular Restricted Three Body Problem Saturn--Iapetus, we analize potential impact distributions on the surface of Iapetus, originated from considering a low-energy population generated as remnants of a collisional event occurred in the past on the surface of this satellite. The results are analized in order to offer a new approach to explain the origin of the albedo dichotomy observed on Iapetus.

An Ab Initio Based Potential Energy Surface for Water

NASA Technical Reports Server (NTRS)

Partridge, Harry; Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)

1996-01-01

We report a new determination of the water potential energy surface. A high quality ab initio potential energy surface (PES) and dipole moment function of water have been computed. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base. The adjustment is small, nonetheless including an estimate of core (oxygen 1s) electron correlation greatly improves the agreement with experiment. Of the 27,245 assigned transitions in the HITRAN 92 data base for H2(O-16), the overall root mean square (rms) deviation between the computed and observed line positions is 0.125/cm. However the deviations do not correspond to a normal distribution: 69% of the lines have errors less than 0.05/cm. Overall, the agreement between the line intensities computed in the present work and those contained in the data base is quite good, however there are a significant number of line strengths which differ greatly.

Adsorption isotherms of some alkyl aromatic hydrocarbons and surface energies on partially dealuminated Y faujasite zeolite by inverse gas chromatography.

PubMed

Kondor, Anett; Dallos, András

2014-10-03

Adsorption isotherm data of some alkyl aromatic hydrocarbons (benzene, toluene, ethylbenzene, o-xylene, m-xylene and p-xylene) measured in the temperature range of 423-523K on a partially dealuminated faujasite type DAY F20 zeolite by inverse gas chromatography are presented in this work. The temperature dependent form of Tóth's equation has been fitted to the multiple temperature adsorption isotherms of benzene, toluene, ethylbenzene, o-xylene, m-xylene and p-xylene with standard deviations of 4.6, 5.0, 5.9, 4.3, 5.1 and 6.3mmolkg(-1) and coefficients of determinations (r(2)) of 0.977, 0.971, 0.974, 0.975, 0.991 and 0.991, respectively. The gas-solid equilibria and modeling were interpreted on the basis of the interfacial properties of the zeolite, by dispersive, specific and total surface energy heterogeneity profiles and distributions of the adsorbent measured by surface energy analysis. Copyright © 2014 Elsevier B.V. All rights reserved.

Molecular orbital imaging of cobalt phthalocyanine on native oxidized copper layers using STM.

PubMed

Guo, Qinmin; Huang, Min; Qin, Zhihui; Cao, Gengyu

2012-07-01

To observe molecular orbitals using scanning tunneling microscopy, well-ordered oxidized layers on Cu(001) were fabricated to screen the individual adsorbed cobalt phthalocyanine (CoPc) molecules from the electronic influence of the metal surface. Scanning tunneling microscope images of the molecule on this oxidized layer show similarities to the orbital distribution of the free molecule. The good match between the differential conductance mapping images and the calculated charge distribution at energy levels corresponding to the frontier orbitals of CoPc provides more evidence of the screening of the oxidized layer from interactions between the metal surface and supported molecules. Copyright © 2012 Elsevier B.V. All rights reserved.

Commercial applications of satellite oceanography

NASA Technical Reports Server (NTRS)

Montgomery, D. R.

1981-01-01

It is shown that in the next decade the oceans' commercial users will require an operational oceanographic satellite system or systems capable of maximizing real-time coverage over all ocean areas. Seasat studies suggest that three spacecraft are required to achieve this. Here, the sensor suite would measure surface winds, wave heights (and spectral energy distribution), ice characteristics, sea-surface temperature, ocean colorimetry, height of the geoid, salinity, and subsurface thermal structure. The importance of oceanographic data being distributed to commercial users within two hours of observation time is stressed. Also emphasized is the importance of creating a responsive oceanographic satellite data archive. An estimate of the potential dollar benefits of such an operational oceanographic satellite system is given.

Surface microstructure and high temperature corrosion resistance of arc-sprayed FeCrAl coating irradiated by high current pulsed electron beam

NASA Astrophysics Data System (ADS)

Hao, Shengzhi; Zhao, Limin; He, Dongyun

2013-10-01

The surface microstructure of arc-sprayed FeCrAl coating irradiated by high current pulsed electron beam (HCPEB) with long pulse duration of 200 μs was characterized by using optical microscopy, scanning electron microscopy and X-ray diffractometry. The distribution of chemical composition in modified surface layer was measured with electron probe micro-analyzer. The high temperature corrosion resistance of FeCrAl coating was tested in a saturated Na2SO4 and K2SO4 solution at 650 °C. After HCPEB irradiation, the coarse surface of arc-sprayed coating was changed as discrete bulged nodules with smooth and compact appearance. When using low energy density of 20 J/cm2, the surface modified layer was continuous entirely with an average melting depth of ˜30 μm. In the surface remelted layer, Fe and Cr elements gave a uniform distribution, while Al and O elements agglomerated particularly at the concave part between nodule structures to form α-Al2O3 phase. After high temperature corrosion tests, the FeCrAl coating treated with HCPEB of 20 J/cm2 remained a glossy surface with weight increment of ˜51 mg/cm2, decreased by 20% as compared to the initial sample. With the increasing energy density of HCPEB irradiation, the integrity of surface modified layer got segmented due to the formation of larger bulged nodules and cracks at the concave parts. For the HCPEB irradiation of 40 J/cm2, the high temperature corrosion resistance of FeCrAl coating was deteriorated drastically.

Design and testing of a uniformly solar energy TIR-R concentration lenses for HCPV systems.

PubMed

Shen, S C; Chang, S J; Yeh, C Y; Teng, P C

2013-11-04

In this paper, total internal reflection-refraction (TIR-R) concentration (U-TIR-R-C) lens module were designed for uniformity using the energy configuration method to eliminate hot spots on the surface of solar cell and increase conversion efficiency. The design of most current solar concentrators emphasizes the high-power concentration of solar energy, however neglects the conversion inefficiency resulting from hot spots generated by uneven distributions of solar energy concentrated on solar cells. The energy configuration method proposed in this study employs the concept of ray tracing to uniformly distribute solar energy to solar cells through a U-TIR-R-C lens module. The U-TIR-R-C lens module adopted in this study possessed a 76-mm diameter, a 41-mm thickness, concentration ratio of 1134 Suns, 82.6% optical efficiency, and 94.7% uniformity. The experiments demonstrated that the U-TIR-R-C lens module reduced the core temperature of the solar cell from 108 °C to 69 °C and the overall temperature difference from 45 °C to 10 °C, and effectively relative increased the conversion efficiency by approximately 3.8%. Therefore, the U-TIR-R-C lens module designed can effectively concentrate a large area of sunlight onto a small solar cell, and the concentrated solar energy can be evenly distributed in the solar cell to achieve uniform irradiance and effectively eliminate hot spots.

Simulation of the dynamical transmission of several-hundred-keV protons through a conical capillary

NASA Astrophysics Data System (ADS)

Yang, A. X.; Zhu, B. H.; Niu, S. T.; Pan, P.; Han, C. Z.; Song, H. Y.; Shao, J. X.; Chen, X. M.

2018-05-01

The time evolution of the trajectories, angular distributions, and two-dimensional images of intermediate-energy protons being transmitted through a conical capillary was simulated. The simulation results indicate that the charge deposited in the capillary significantly enhances the probability of surface specular scattering and thus greatly enhances the transmission rate. Furthermore, this deposited-charge-assisted specular reflection causes the transmission rate to exhibit an energy dependence proportional to E-1, which is very consistent with the experimental data. After transmission at nonzero tilt angles, the angular distribution of several-hundred-keV protons is far from symmetric, unlike in the case of keV protons.

Investigating cosmic rays and air shower physics with IceCube/IceTop

NASA Astrophysics Data System (ADS)

Dembinski, Hans

2017-06-01

IceCube is a cubic-kilometer detector in the deep ice at South Pole. Its square-kilometer surface array, IceTop, is located at 2800 m altitude. IceTop is large and dense enough to cover the cosmic-ray energy spectrum from PeV to EeV energies with a remarkably small systematic uncertainty, thanks to being close to the shower maximum. The experiment offers new insights into hadronic physics of air showers by observing three components: the electromagnetic signal at the surface, GeV muons in the periphery of the showers, and TeV muons in the deep ice. The cosmic-ray flux is measured with the surface signal. The mass composition is extracted from the energy loss of TeV muons observed in the deep ice in coincidence with signals at the surface. The muon lateral distribution is obtained from GeV muons identified in surface signals in the periphery of the shower. The energy spectrum of the most energetic TeV muons is also under study, as well as special events with laterally separated TeV muon tracks which originate from high-pT TeV muons. A combination of all these measurements opens the possibility to perform powerful new tests of hadronic interaction models used to simulate air showers. The latest results will be reviewed from this perspective.

A close-space sublimation driven pathway for the manipulation of substrate-supported micro- and nanostructures

NASA Astrophysics Data System (ADS)

Sundar, Aarthi

The ability to fabricate structures and engineer materials on the nanoscale leads to the development of new devices and the study of exciting phenomena. Nanostructures attached to the surface of a substrate, in a manner that renders them immobile, have numerous potential applications in a diverse number of areas. Substrate-supported nanostructures can be fabricated using numerous modalities; however the easiest and most inexpensive technique to create a large area of randomly distributed particles is by the technique of thermal dewetting. In this process a metastable thin film is deposited at room temperature and heated, causing the film to lower its surface energy by agglomerating into droplet-like nanostructures. The main drawbacks of nanostructure fabrication via this technique are the substantial size distributions realized and the lack of control over nanostructure placement. In this doctoral dissertation, a new pathway for imposing order onto the thermal dewetting process and for manipulating the size, placement, shape and composition of preformed templates is described. It sees the confinement of substrate-supported thin films or nanostructure templates by the free surface of a metal film or a second substrate surface. Confining the templates in this manner and heating them to elevated temperatures leads to changes in the characteristics of the nanostructures formed. Three different modalities are demonstrated which alters the preformed structures by: (i) subtracting atoms from the templates, (ii) adding atoms to the template or (iii) simultaneously adding and subtracting atoms. The ability to carry out such processes depends on the choice of the confining surface and the nanostructured templates used. A subtractive process occurs when an electroformed nickel mesh is placed in conformal contact with a continuous gold film while it dewets, resulting in the formation of a periodic array of gold microstructures on an oxide substrate surface. When heated the gold beneath the grid selectively attaches to it due to the surface energy gradient which drives gold from the low surface energy oxide surface to the higher surface energy nickel mesh. With this process being confined to areas adjacent to and in contact with the grid surface the film ruptures at well-defined locations to form isolated islands of gold and subsequently, a periodic array of microstructures. The process can be carried out on substrates of different crystallographic orientations leading to nanostructures which are formed epitaxially and have orientations based on underlying substrate orientations. The process can be extended by placing a metallic foil of Pt or Ni over preformed templates, in which case a reduction in the size of the initial structures is observed. Placing a foil on structures with random placement and a wide size distribution results, not only in a size reduction, but also a narrowed size distribution. Additive processes are carried out by using materials which possess high vapor pressures much below the sublimation temperature of the template materials. In this case a germanium substrate was used as a source of germanium adatoms while gold or silver nanostructures were used as heterogeneous nucleation sites. At elevated temperatures the adatoms collect in sufficient quantities to transform each site into a liquid alloy which, upon cooling, phase separates into elemental components sharing a common interface and, hence, resulting in the formation of heterodimers and hollowed metal nanocrescents upon etching away the Ge. A process which combined aspects of the additive and subtractive process was carried out by using a metallic foil with a high vapor pressure and higher surface energy than the substrate surface (in this case Pd foil). This process resulted in the initial preformed gold templates being annihilated and replaced by nanostructures of palladium, thereby altering their chemical composition. The assembly process relies on the concurrent sublimation of palladium and gold which results in the complete transfer of the templated gold from the substrate to the foil, but not before the templates act as heterogeneous nucleation sites for palladium adatoms arriving to the substrate surface. Thus, the process is not only subtractive, but also additive due to the addition of palladium and removal of gold.

Signatures of non-adiabatic dynamics in the fine-structure state distributions of the OH( X ˜ / A ˜ ) products in the B-band photodissociation of H2O

NASA Astrophysics Data System (ADS)

Zhou, Linsen; Xie, Daiqian; Guo, Hua

2015-03-01

A detailed quantum mechanical characterization of the photodissociation dynamics of H2O at 121.6 nm is presented. The calculations were performed using a full-dimensional wave packet method on coupled potential energy surfaces of all relevant electronic states. Our state-to-state model permits a detailed analysis of the OH( X ˜ / A ˜ ) product fine-structure populations as a probe of the non-adiabatic dissociation dynamics. The calculated rotational state distributions of the two Λ-doublet levels of OH( X ˜ , v = 0) exhibit very different characteristics. The A' states, produced mostly via the B ˜ → X ˜ conical intersection pathway, have significantly higher populations than the A″ counterparts, which are primarily from the B ˜ → A ˜ Renner-Teller pathway. The former features a highly inverted and oscillatory rotational state distribution, while the latter has a smooth distribution with much less rotational excitation. In good agreement with experiment, the calculated total OH( X ˜ ) rotational state distribution and anisotropy parameters show clear even-odd oscillations, which can be attributed to a quantum mechanical interference between waves emanating from the HOH and HHO conical intersections in the B ˜ → X ˜ non-adiabatic pathway. On the other hand, the experiment-theory agreement for the OH( A ˜ ) fragment is also satisfactory, although some small quantitative differences suggest remaining imperfections of the ab initio based potential energy surfaces.

Signatures of non-adiabatic dynamics in the fine-structure state distributions of the OH(X̃/Ã) products in the B-band photodissociation of H2O.

PubMed

Zhou, Linsen; Xie, Daiqian; Guo, Hua

2015-03-28

A detailed quantum mechanical characterization of the photodissociation dynamics of H2O at 121.6 nm is presented. The calculations were performed using a full-dimensional wave packet method on coupled potential energy surfaces of all relevant electronic states. Our state-to-state model permits a detailed analysis of the OH(X̃/Ã) product fine-structure populations as a probe of the non-adiabatic dissociation dynamics. The calculated rotational state distributions of the two Λ-doublet levels of OH(X̃, v = 0) exhibit very different characteristics. The A' states, produced mostly via the B̃→X̃ conical intersection pathway, have significantly higher populations than the A″ counterparts, which are primarily from the B̃→Ã Renner-Teller pathway. The former features a highly inverted and oscillatory rotational state distribution, while the latter has a smooth distribution with much less rotational excitation. In good agreement with experiment, the calculated total OH(X̃) rotational state distribution and anisotropy parameters show clear even-odd oscillations, which can be attributed to a quantum mechanical interference between waves emanating from the HOH and HHO conical intersections in the B̃→X̃ non-adiabatic pathway. On the other hand, the experiment-theory agreement for the OH(Ã) fragment is also satisfactory, although some small quantitative differences suggest remaining imperfections of the ab initio based potential energy surfaces.

Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111)

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

Kroes, Geert-Jan, E-mail: g.j.kroes@chem.leidenuniv.nl; Pavanello, Michele; Blanco-Rey, María

2014-08-07

Energy loss from the translational motion of an atom or molecule impinging on a metal surface to the surface may determine whether the incident particle can trap on the surface, and whether it has enough energy left to react with another molecule present at the surface. Although this is relevant to heterogeneous catalysis, the relative extent to which energy loss of hot atoms takes place to phonons or electron-hole pair (ehp) excitation, and its dependence on the system's parameters, remain largely unknown. We address these questions for two systems that present an extreme case of the mass ratio of themore » incident atom to the surface atom, i.e., H + Cu(111) and H + Au(111), by presenting adiabatic ab initio molecular dynamics (AIMD) predictions of the energy loss and angular distributions for an incidence energy of 5 eV. The results are compared to the results of AIMDEFp calculations modeling energy loss to ehp excitation using an electronic friction (“EF”) model applied to the AIMD trajectories, so that the energy loss to the electrons is calculated “post” (“p”) the computation of the AIMD trajectory. The AIMD calculations predict average energy losses of 0.38 eV for Cu(111) and 0.13-0.14 eV for Au(111) for H-atoms that scatter from these surfaces without penetrating the surface. These energies closely correspond with energy losses predicted with Baule models, which is suggestive of structure scattering. The predicted adiabatic integral energy loss spectra (integrated over all final scattering angles) all display a lowest energy peak at an energy corresponding to approximately 80% of the average adiabatic energy loss for non-penetrative scattering. In the adiabatic limit, this suggests a way of determining the approximate average energy loss of non-penetratively scattered H-atoms from the integral energy loss spectrum of all scattered H-atoms. The AIMDEFp calculations predict that in each case the lowest energy loss peak should show additional energy loss in the range 0.2-0.3 eV due to ehp excitation, which should be possible to observe. The average non-adiabatic energy losses for non-penetrative scattering exceed the adiabatic losses to phonons by 0.9-1.0 eV. This suggests that for scattering of hyperthermal H-atoms from coinage metals the dominant energy dissipation channel should be to ehp excitation. These predictions can be tested by experiments that combine techniques for generating H-atom beams that are well resolved in translational energy and for detecting the scattered atoms with high energy-resolution.« less

InN/GaN quantum dot superlattices: Charge-carrier states and surface electronic structure

NASA Astrophysics Data System (ADS)

Kanouni, F.; Brezini, A.; Djenane, M.; Zou, Q.

2018-03-01

We have theoretically investigated the electron energy spectra and surface states energy in the three dimensionally ordered quantum dot superlattices (QDSLs) made of InN and GaN semiconductors. The QDSL is assumed in this model to be a matrix of GaN containing cubic dots of InN of the same size and uniformly distributed. For the miniband’s structure calculation, the resolution of the effective mass Schrödinger equation is done by decoupling it in the three directions within the framework of Kronig-Penney model. We found that the electrons minibands in infinite ODSLs are clearly different from those in the conventional quantum-well superlattices. The electrons localization and charge-carrier states are very dependent on the quasicrystallographic directions, the size and the shape of the dots which play a role of the artificial atoms in such QD supracrystal. The energy spectrum of the electron states localized at the surface of InN/GaN QDSL is represented by Kronig-Penney like-model, calculated via direct matching procedure. The calculation results show that the substrate breaks symmetrical shape of QDSL on which some localized electronic surface states can be produced in minigap regions. Furthermore, we have noticed that the surface states degeneracy is achieved in like very thin bands located in the minigaps, identified by different quantum numbers nx, ny, nz. Moreover, the surface energy bands split due to the reduction of the symmetry of the QDSL in z-direction.

Reflection and refraction of hydromagnetic waves at the magnetopause

NASA Technical Reports Server (NTRS)

Verzariu, P.

1973-01-01

Reflection and transmission coefficients of MHD waves are obtained at a stable, plane interface which separates two compressible, perfectly conducting media in relative motion to each other. The coefficients are evaluated for representative conditions of the quiet-time, near-earth magnetopause. The transmission coefficient averaged over a hemispherical distribution of incident waves is found to be 1-2%. Yet the magnitude of the energy flux deposited into the magnetosphere in a day averaged over a hemispherical distribution of waves having amplitudes of say 2-3 gamma, is estimated to be of the order 10 to the 22-nd power erg. Therefore the energy input of MHD waves must contribute significantly to the energy budget of the magnetosphere. The assumption that the boundary surface is a tangential discontinuity with no curvature limits the present theory to hydromagnetic frequencies higher than about .1 Hz.

Optical model calculations of heavy-ion target fragmentation

NASA Technical Reports Server (NTRS)

Townsend, L. W.; Wilson, J. W.; Cucinotta, F. A.; Norbury, J. W.

1986-01-01

The fragmentation of target nuclei by relativistic protons and heavy ions is described within the context of a simple abrasion-ablation-final-state interaction model. Abrasion is described by a quantum mechanical formalism utilizing an optical model potential approximation. Nuclear charge distributions of the excited prefragments are calculated by both a hypergeometric distribution and a method based upon the zero-point oscillations of the giant dipole resonance. Excitation energies are estimated from the excess surface energy resulting from the abrasion process and the additional energy deposited by frictional spectator interactions of the abraded nucleons. The ablation probabilities are obtained from the EVA-3 computer program. Isotope production cross sections for the spallation of copper targets by relativistic protons and for the fragmenting of carbon targets by relativistic carbon, neon, and iron projectiles are calculated and compared with available experimental data.

Using all energy in a battery

DOE PAGES

Dudney, Nancy J.; Li, Juchuan

2015-01-09

It is not simple to pull all the energy from a battery. For a battery to discharge, electrons and ions have to reach the same place in the active electrode material at the same moment. To reach the entire volume of the battery and maximize energy use, internal pathways for both electrons and ions must be low-resistance and continuous, connecting all regions of the battery electrode. Traditional batteries consist of a randomly distributed mixture of conductive phases within the active battery material. In these materials, bottlenecks and poor contacts may impede effective access to parts of the battery. On pagemore » 149 of this issue, Kirshenbaum et al. (1) explore a different approach, in which silver electronic pathways form on internal surfaces as the battery is discharged. Finally, the electronic pathways are well distributed throughout the electrode, improving battery performance.« less

Early experience in using and 18 Me V linear accelerator for mycosis fungoides at Howard University Hospital.

PubMed

Kumar, P P; Henschke, K; Mandal, K P; Nibhanupudy, J R; Patel, I S

1977-04-01

This paper describes the problems and solutions in using 18 MeV linear accelerator, with minimum 6 MeV electron capability, for total skin irradiation for mycosis fungoides. The 6 MeV electron energy can be degraded to acceptable electron energy of 3.2 MeV by interposing a plexiglass sheet of 9.6 mm in the beam. To minimize the bremsstrahlung, the degrading plexiglass should be kept away from the machine head. A wide area with uniform dose distribution over single plane can be achieved by using dual fields but homogenous dose distribution over irregular body surface cannot be achieved mainly because of self-shielding. The nails and the ocular lens can be easily shielded from the low energy electrons with 1.5 mm lead shield.

Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics.

PubMed

Bonomi, M; Barducci, A; Parrinello, M

2009-08-01

Metadynamics is a widely used and successful method for reconstructing the free-energy surface of complex systems as a function of a small number of suitably chosen collective variables. This is achieved by biasing the dynamics of the system. The bias acting on the collective variables distorts the probability distribution of the other variables. Here we present a simple reweighting algorithm for recovering the unbiased probability distribution of any variable from a well-tempered metadynamics simulation. We show the efficiency of the reweighting procedure by reconstructing the distribution of the four backbone dihedral angles of alanine dipeptide from two and even one dimensional metadynamics simulation. 2009 Wiley Periodicals, Inc.

Molecular dynamics simulations of Si etching in Cl- and Br-based plasmas: Cl{sup +} and Br{sup +} ion incidence in the presence of Cl and Br neutrals

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

Nakazaki, Nobuya, E-mail: nakazaki.nobuya.58x@st.kyoto-u.ac.jp; Takao, Yoshinori; Eriguchi, Koji

Classical molecular dynamics (MD) simulations have been performed for Cl{sup +} and Br{sup +} ions incident on Si(100) surfaces with Cl and Br neutrals, respectively, to gain a better understanding of the ion-enhanced surface reaction kinetics during Si etching in Cl- and Br-based plasmas. The ions were incident normally on surfaces with translational energies in the range E{sub i} = 20–500 eV, and low-energy neutrals of E{sub n} = 0.01 eV were also incident normally thereon with the neutral-to-ion flux ratio in the range Γ{sub n}{sup 0}/Γ{sub i}{sup 0} = 0–100, where an improved Stillinger--Weber potential form was employed for the interatomic potential concerned. The etch yieldsmore » and thresholds presently simulated were in agreement with the experimental results previously reported for Si etching in Cl{sub 2} and Br{sub 2} plasmas as well as in Cl{sup +}, Cl{sub 2}{sup +}, and Br{sup +} beams, and the product stoichiometry simulated was consistent with that observed during Ar{sup +} beam incidence on Si in Cl{sub 2}. Moreover, the surface coverage of halogen atoms, halogenated layer thickness, surface stoichiometry, and depth profile of surface products simulated for Γ{sub n}{sup 0}/Γ{sub i}{sup 0} = 100 were in excellent agreement with the observations depending on E{sub i} reported for Si etching in Cl{sub 2} plasmas. The MD also indicated that the yield, coverage, and surface layer thickness are smaller in Si/Br than in Si/Cl system, while the percentage of higher halogenated species in product and surface stoichiometries is larger in Si/Br. The MD further indicated that in both systems, the translational energy distributions of products and halogen adsorbates desorbed from surfaces are approximated by two Maxwellians of temperature T{sub 1} ≈ 2500 K and T{sub 2} ≈ 7000–40 000 K. These energy distributions are discussed in terms of the desorption or evaporation from hot spots formed through chemically enhanced physical sputtering and physically enhanced chemical sputtering, which have so far been speculated to both occur in the ion-enhanced surface reaction kinetics of plasma etching.« less

Dehydrogenation involved Coulomb explosion of molecular C2H4FBr in an intense laser field

NASA Astrophysics Data System (ADS)

Pei, Minjie; Yang, Yan; Zhang, Jian; Sun, Zhenrong

2018-04-01

The dissociative double ionization (DDI) of molecular 1-fluo-2-bromoethane (FBE) in an intense laser field has been investigated by dc-slice imaging technology. The DDI channels involved with dehydrogenation are revealed and it's believed both the charge distribution and the bound character of real potential energy surfaces of parent ions play important roles in the dissociation process. The relationship between the potential energy surfaces of the precursor species and the photofragment ejection angles are also discussed and analyzed. Furthermore, the competition between the DDI channels has been studied and the Csbnd C bond cleavages dominate the DDI process at relative higher laser intensity.

Scattering of hydrogen, nitrogen and water ions from micro pore optic plates for application in spaceborne plasma instrumentation

NASA Astrophysics Data System (ADS)

Stude, Joan; Wieser, Martin; Barabash, Stas

2016-10-01

Time-of-flight mass spectrometers for upcoming space missions into enhanced radiation environments need to be small, light weight and energy efficient. Time-of-flight systems using surface interactions as start-event generation can be smaller than foil-type instruments. Start surfaces for such applications need to provide narrow angular scattering, high ionization yields and high secondary electron emissions to be effective. We measured the angular scattering, energy distribution and positive ionization yield of micro pore optics for incident hydrogen, nitrogen and water ions at 2 keV. Positive ionization yields of 2% for H+ , 0.5% for N+ and 0.2% for H2O+ were detected.

Characterization of a Gafchromic film for the two-dimensional profile measurement of low-energy heavy-ion beams

NASA Astrophysics Data System (ADS)

Yuri, Yosuke; Narumi, Kazumasa; Yuyama, Takahiro

2016-08-01

The feasibility of the transverse intensity distribution measurement of low-energy (keV/u range) heavy-ion beams using radiochromic films is experimentally explored. We employ a Gafchromic radiochromic film, HD-V2, whose active layer is not laminated by a surface-protection layer. The coloration response of films irradiated with several ion beams is characterized in terms of optical density (OD) by reading the films with a general-purpose scanner. To explore the energy dependence of the film response widely, the kinetic energy of the beams is varied from 1.5 keV/u to 27 MeV/u. We have found that the coloration of HD-V2 films is induced by irradiation with low-energy ion beams of the order of 10 keV/u. The range of the beams is considerably shorter than the thickness of the film's active layer. The dependence of OD response on ion species is also discussed. We demonstrate that the Gafchromic film used here is useful for measuring the intensity distribution of such low-energy ion beams.

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.

Effects of Geostrophic Kinetic Energy on the Distribution of Mesopelagic Fish Larvae in the Southern Gulf of California in Summer/Fall Stratified Seasons.

PubMed

Contreras-Catala, Fernando; Sánchez-Velasco, Laura; Beier, Emilio; Godínez, Victor M; Barton, Eric D; Santamaría-Del-Angel, Eduardo

2016-01-01

Effects of geostrophic kinetic energy flux on the three-dimensional distribution of fish larvae of mesopelagic species (Vinciguerria lucetia, Diogenichthys laternatus, Benthosema panamense and Triphoturus mexicanus) in the southern Gulf of California during summer and fall seasons of stronger stratification were analyzed. The greatest larval abundance was found at sampling stations in geostrophic kinetic energy-poor areas (<7.5 J/m3), where the distribution of the dominant species tended to be stratified. Larvae of V. lucetia (average abundance of 318 larvae/10m2) and B. panamense (174 larvae/10m2) were mostly located in and above the pycnocline (typically ~ 40 m depth). In contrast, larvae of D. laternatus (60 larvae/10m2) were mainly located in and below the pycnocline. On the other hand, in sampling stations from geostrophic kinetic energy-rich areas (> 21 J/m3), where mesoscale eddies were present, the larvae of the dominant species had low abundance and were spread more evenly through the water column, in spite of the water column stratification. For example, in a cyclonic eddy, V. lucetia larvae (34 larvae/10m2) extended their distribution to, at least, the limit of sampling 200 m depth below the pycnocline, while D. laternatus larvae (29 larvae/10m2) were found right up to the surface, both probably as a consequence mixing and secondary circulation in the eddy. Results showed that the level of the geostrophic kinetic energy flux affects the abundance and the three-dimensional distribution of mesopelagic fish larvae during the seasons of stronger stratification, indicating that areas with low geostrophic kinetic energy may be advantageous for feeding and development of mesopelagic fish larvae because of greater water column stability.

Effects of Geostrophic Kinetic Energy on the Distribution of Mesopelagic Fish Larvae in the Southern Gulf of California in Summer/Fall Stratified Seasons

PubMed Central

Contreras-Catala, Fernando; Beier, Emilio; Godínez, Victor M.; Barton, Eric D.; Santamaría-del-Angel, Eduardo

2016-01-01

Effects of geostrophic kinetic energy flux on the three-dimensional distribution of fish larvae of mesopelagic species (Vinciguerria lucetia, Diogenichthys laternatus, Benthosema panamense and Triphoturus mexicanus) in the southern Gulf of California during summer and fall seasons of stronger stratification were analyzed. The greatest larval abundance was found at sampling stations in geostrophic kinetic energy-poor areas (<7.5 J/m3), where the distribution of the dominant species tended to be stratified. Larvae of V. lucetia (average abundance of 318 larvae/10m2) and B. panamense (174 larvae/10m2) were mostly located in and above the pycnocline (typically ~ 40 m depth). In contrast, larvae of D. laternatus (60 larvae/10m2) were mainly located in and below the pycnocline. On the other hand, in sampling stations from geostrophic kinetic energy-rich areas (> 21 J/m3), where mesoscale eddies were present, the larvae of the dominant species had low abundance and were spread more evenly through the water column, in spite of the water column stratification. For example, in a cyclonic eddy, V. lucetia larvae (34 larvae/10m2) extended their distribution to, at least, the limit of sampling 200 m depth below the pycnocline, while D. laternatus larvae (29 larvae/10m2) were found right up to the surface, both probably as a consequence mixing and secondary circulation in the eddy. Results showed that the level of the geostrophic kinetic energy flux affects the abundance and the three-dimensional distribution of mesopelagic fish larvae during the seasons of stronger stratification, indicating that areas with low geostrophic kinetic energy may be advantageous for feeding and development of mesopelagic fish larvae because of greater water column stability. PMID:27760185

Establishment and analysis of a High-Resolution Assimilation Dataset of the water-energy cycle in China

NASA Astrophysics Data System (ADS)

Wen, Xiaohang; Dong, Wenjie; Yuan, Wenping; Zheng, Zhiyuan

For better prediction and understanding of land-atmospheric interaction, in-situ observed meteorological data acquired from the China Meteorological Administration (CMA) were assimilated in the Weather Research and Forecasting (WRF) model and the monthly Green Vegetation Coverage (GVF) data, which was calculated using the Normalized Difference Vegetation Index (NDVI) of the Earth Observing System Moderate-Resolution Imaging Spectroradiometer (EOS-MODIS) and Digital Elevation Model (DEM) data of the Shuttle Radar Topography Mission (SRTM) system. Furthermore, the WRF model produced a High-Resolution Assimilation Dataset of the water-energy cycle in China (HRADC). This dataset has a horizontal resolution of 25 km for near surface meteorological data, such as air temperature, humidity, wind vectors and pressure (19 levels); soil temperature and moisture (four levels); surface temperature; downward/upward short/long radiation; 3-h latent heat flux; sensible heat flux; and ground heat flux. In this study, we 1) briefly introduce the cycling 3D-Var assimilation method and 2) compare results of meteorological elements, such as 2 m temperature and precipitation generated by the HRADC with the gridded observation data from CMA, and surface temperature and specific humidity with Global Land Data Assimilation System (GLDAS) output data from the National Aeronautics and Space Administration (NASA). We find that the simulated results of monthly 2 m temperature from HRADC is improved compared with the control simulation and has effectively reproduced the observed patterns. The simulated special distribution of ground surface temperature and specific humidity from HRADC are much closer to GLDAS outputs. The spatial distribution of root mean square errors (RMSE) and bias of 2 m temperature between observations and HRADC is reduced compared with the bias between observations and the control run. The monthly spatial distribution of surface temperature and specific humidity from HRADC is consistent with the GLDAS outputs over China. This study could improve the land surface parameters by utilizing remote sensing data and could further improve atmospheric elements with a data assimilation system. This work provides an effective attempt at combining multi-source data with different spatial and temporal scales into numerical simulations, and the simulated results could be used in further research on the long-term climatic effects and characteristics of the water-energy cycle over China.

Effects of Droplet Size on Intrusion of Sub-Surface Oil Spills

NASA Astrophysics Data System (ADS)

Adams, Eric; Chan, Godine; Wang, Dayang

2014-11-01

We explore effects of droplet size on droplet intrusion and transport in sub-surface oil spills. Negatively buoyant glass beads released continuously to a stratified ambient simulate oil droplets in a rising multiphase plume, and distributions of settled beads are used to infer signatures of surfacing oil. Initial tests used quiescent conditions, while ongoing tests simulate currents by towing the source and a bottom sled. Without current, deposited beads have a Gaussian distribution, with variance increasing with decreasing particle size. Distributions agree with a model assuming first order particle loss from an intrusion layer of constant thickness, and empirically determined flow rate. With current, deposited beads display a parabolic distribution similar to that expected from a source in uniform flow; we are currently comparing observed distributions with similar analytical models. Because chemical dispersants have been used to reduce oil droplet size, our study provides one measure of their effectiveness. Results are applied to conditions from the `Deep Spill' field experiment, and the recent Deepwater Horizon oil spill, and are being used to provide ``inner boundary conditions'' for subsequent far field modeling of these events. This research was made possible by grants from Chevron Energy Technology Co., through the Chevron-MITEI University Partnership Program, and BP/The Gulf of Mexico Research Initiative, GISR.

Nonlinear functional for solvation in Density Functional Theory

NASA Astrophysics Data System (ADS)

Gunceler, Deniz; Sundararaman, Ravishankar; Schwarz, Kathleen; Letchworth-Weaver, Kendra; Arias, T. A.

2013-03-01

Density functional calculations of molecules and surfaces in a liquid can accelerate the development of many technologies ranging from solar energy harvesting to lithium batteries. Such studies require the development of robust functionals describing the liquid. Polarizable continuum models (PCM's) have been applied to some solvated systems; but they do not sufficiently capture solvation effects to describe highly polar systems like surfaces of ionic solids. In this work, we present a nonlinear fluid functional within the framework of Joint Density Functional Theory. The fluid is treated not as a linear dielectric, but as a distribution of dipoles that responds to the solute, which we describe starting from the exact free energy functional for point dipoles. We also show PCM's can be recovered as the linear limit of our functional. Our description is of similar computational cost to PCM's, and captures complex solvation effects like dielectric saturation without requiring new fit parameters. For polar and nonpolar molecules, it achieves millihartree level agreement with experimental solvation energies. Furthermore, our functional now makes it possible to investigate chemistry on the surface of lithium battery materials, which PCM's predict to be unstable. Supported as part of the Energy Materials Center at Cornell, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001086

A sputtering derived atomic oxygen source for studying fast atom reactions

NASA Technical Reports Server (NTRS)

Ferrieri, Richard A.; Yung, Y. Chu; Wolf, Alfred P.

1987-01-01

A technique for the generation of fast atomic oxygen was developed. These atoms are created by ion beam sputtering from metal oxide surfaces. Mass resolved ion beams at energies up to 60 KeV are produced for this purpose using a 150 cm isotope separator. Studies have shown that particles sputtered with 40 KeV Ar(+) on Ta2O5 were dominantly neutral and exclusively atomic. The atomic oxygen also resided exclusively in its 3P ground state. The translational energy distribution for these atoms peaked at ca 7 eV (the metal-oxygen bond energy). Additional measurements on V2O5 yielded a bimodal distribution with the lower energy peak at ca 5 eV coinciding reasonably well with the metal-oxygen bond energy. The 7 eV source was used to investigate fast oxygen atom reactions with the 2-butene stereoisomers. Relative excitation functions for H-abstraction and pi-bond reaction were measured with trans-2-butene. The abstraction channel, although of minor relative importance at thermal energy, becomes comparable to the addition channel at 0.9 eV and dominates the high-energy regime. Structural effects on the specific channels were also found to be important at high energy.

Nitrogen termination of single crystal (100) diamond surface by radio frequency N{sub 2} plasma process: An in-situ x-ray photoemission spectroscopy and secondary electron emission studies

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

Chandran, Maneesh, E-mail: maneesh@tx.technion.ac.il, E-mail: choffman@tx.technion.ac.il; Shasha, Michal; Michaelson, Shaul

2015-09-14

In this letter, we report the electronic and chemical properties of nitrogen terminated (N-terminated) single crystal (100) diamond surface, which is a promising candidate for shallow NV{sup −} centers. N-termination is realized by an indirect RF nitrogen plasma process without inducing a large density of surface defects. Thermal stability and electronic property of N-terminated diamond surface are systematically investigated under well-controlled conditions by in-situ x-ray photoelectron spectroscopy and secondary electron emission. An increase in the low energy cut-off of the secondary electron energy distribution curve (EDC), with respect to a bare diamond surface, indicates a positive electron affinity of themore » N-terminated diamond. Exposure to atomic hydrogen results in reorganization of N-terminated diamond to H-terminated diamond, which exhibited a negative electron affinity surface. The change in intensity and spectral features of the secondary electron EDC of the N-terminated diamond is discussed.« less

UV and IR laser radiation's interaction with metal film and teflon surfaces

NASA Astrophysics Data System (ADS)

Fedenev, A. V.; Alekseev, S. B.; Goncharenko, I. M.; Koval', N. N.; Lipatov, E. I.; Orlovskii, V. M.; Shulepov, M. A.; Tarasenko, V. F.

2003-04-01

The interaction of Xe ([lambda] [similar] 1.73 [mu]m) and XeCl (0.308 [mu]m) laser radiation with surfaces of metal and TiN-ceramic coatings on glass and steel substrates has been studied. Correlation between parameters of surface erosion versus laser-specific energy was investigated. Monitoring of laser-induced erosion on smooth polished surfaces was performed using optical microscopy. The correlation has been revealed between characteristic zones of thin coatings damaged by irradiation and energy distribution over the laser beam cross section allowing evaluation of defects and adhesion of coatings. The interaction of pulsed periodical CO2 ([lambda] [similar] 10.6 [mu]m), and Xe ([lambda] [similar] 1.73 [mu]m) laser radiation with surfaces of teflon (polytetrafluoroethylene—PTFE) has been studied. Monitoring of erosion track on surfaces was performed through optical microscopy. It has been shown that at pulsed periodical CO2-radiation interaction with teflon the sputtering of polymer with formation of submicron-size particles occurs. Dependencies of particle sizes, form, and sputtering velocity on laser pulse duration and target temperature have been obtained.

Role of Surface Chemistry on Catalyst/Ionomer Interactions for Transition Metal–Nitrogen–Carbon Electrocatalysts

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

Artyushkova, Kateryna; Workman, Michael J.; Matanovic, Ivana

The role of the interaction between doped carbon-based materials and ionic conductors is essential in multiple technologies, from fuel cells and energy storage devices to conductive polymer composites. In this paper, we report how the surface chemistry of transition metal–nitrogen–carbon (MNC) electrocatalysts affects catalyst–ionomer interaction and the resulting structure of cathodes. The cathode structure resulting from these interactions is directly related to the performance in membrane electrode assembly (MEA) fuel cells. To advance the development of platinum group metal (PGM)-free electrodes for the oxygen reduction reaction it is necessary to understand the structure of the catalyst layers with focus onmore » chemistry and distribution of active sites and ionomer morphology. To assess catalyst interaction with an ionomer, X-ray photoelectron spectroscopy is applied to study the chemistry of catalyst layers while density functional theory (DFT) is used to calculate adsorption energies of the ionomer side chain on different nitrogen species. We report that a high surface concentration of hydrogenated nitrogen at the surface of MNC catalysts causes inefficient ionomer morphology, while an abundance of surface oxides promotes both an efficient distribution of active sites and an optimal ionomer–catalyst interface. The critical role of protonation of nitrogen within catalytic layers in inhibiting proton transport during fuel cell operation is also suggested. As a result, this is the first report of the effect the surface chemistry of MNC catalysts, in the presence of the ionomer, has on the structure and performance of MEA electrodes.« less

Role of Surface Chemistry on Catalyst/Ionomer Interactions for Transition Metal–Nitrogen–Carbon Electrocatalysts

DOE PAGES

Artyushkova, Kateryna; Workman, Michael J.; Matanovic, Ivana; ...

2017-12-18

The role of the interaction between doped carbon-based materials and ionic conductors is essential in multiple technologies, from fuel cells and energy storage devices to conductive polymer composites. In this paper, we report how the surface chemistry of transition metal–nitrogen–carbon (MNC) electrocatalysts affects catalyst–ionomer interaction and the resulting structure of cathodes. The cathode structure resulting from these interactions is directly related to the performance in membrane electrode assembly (MEA) fuel cells. To advance the development of platinum group metal (PGM)-free electrodes for the oxygen reduction reaction it is necessary to understand the structure of the catalyst layers with focus onmore » chemistry and distribution of active sites and ionomer morphology. To assess catalyst interaction with an ionomer, X-ray photoelectron spectroscopy is applied to study the chemistry of catalyst layers while density functional theory (DFT) is used to calculate adsorption energies of the ionomer side chain on different nitrogen species. We report that a high surface concentration of hydrogenated nitrogen at the surface of MNC catalysts causes inefficient ionomer morphology, while an abundance of surface oxides promotes both an efficient distribution of active sites and an optimal ionomer–catalyst interface. The critical role of protonation of nitrogen within catalytic layers in inhibiting proton transport during fuel cell operation is also suggested. As a result, this is the first report of the effect the surface chemistry of MNC catalysts, in the presence of the ionomer, has on the structure and performance of MEA electrodes.« less

Evolving faceted surfaces: From continuum modeling, to geometric simulation, to mean-field theory

NASA Astrophysics Data System (ADS)

Norris, Scott A.

We first consider the directional solidification, in two dimensions, of a dilute binary alloy having a large anisotropy of surface energy, where the sample is pulled in a high-energy direction such that the planar state is thermodynamically prohibited. Analyses including reduction of dynamics, matched asymptotic analysis, and energy minimization are used to show that the interface assumes a faceted profile with small wavelength. Questions on stability and other dynamic behavior lead to the derivation of a facet-velocity law. This shows the that faceted steady solutions are stable in the absence of constitutional supercooling, while in its presence, coarsening replaces cell formation as the mechanism of instability. We next proceed to introduce a computational-geometry tool which, given a facet-velocity law, performs large-scale simulations of fully-faceted coarsening surfaces, first in the special case with only three allowed facet orientations (threefold symmetry), and then for arbitrary surfaces. Topological events including coarsening are comprehensively considered, and are treated explicitly by our method using both a priori knowledge of event outcomes and a novel graph-rewriting algorithm. While careful attention must be paid to both non-unique topological events and the imposition of a discrete time-stepping scheme, the resulting method allows rapid simulation of large surfaces and easy extraction of statistical data. Example statistics are provided for the threefold case based on simulations totaling one million facets. Finally, a mean-field theory is developed for the scale-invariant length distributions observed during the coarsening of one-dimensional faceted surfaces. This theory closely follows the LSW theory of Ostwald ripening in two-phase systems, but the mechanism of coarsening in faceted surfaces requires the derivation of additional terms to model the coalescence of facets. The model is solved by the exponential distribution, but agreement with experiment is limited by the assumption that neighboring facet lengths are uncorrelated. However, the method concisely describes the essential processes operating in the scaling state, illuminates a clear path for future refinement, and offers a generic framework for the investigation of faceted surfaces evolving under arbitrary dynamics.

The Influence of Soil Moisture and Wind on Rainfall Distribution and Intensity in Florida

NASA Technical Reports Server (NTRS)

Baker, R. David; Lynn, Barry H.; Boone, Aaron; Tao, Wei-Kuo

1998-01-01

Land surface processes play a key role in water and energy budgets of the hydrological cycle. For example, the distribution of soil moisture will affect sensible and latent heat fluxes, which in turn may dramatically influence the location and intensity of precipitation. However, mean wind conditions also strongly influence the distribution of precipitation. The relative importance of soil moisture and wind on rainfall location and intensity remains uncertain. Here, we examine the influence of soil moisture distribution and wind distribution on precipitation in the Florida peninsula using the 3-D Goddard Cumulus Ensemble (GCE) cloud model Coupled with the Parameterization for Land-Atmosphere-Cloud Exchange (PLACE) land surface model. This study utilizes data collected on 27 July 1991 in central Florida during the Convection and Precipitation Electrification Experiment (CaPE). The idealized numerical experiments consider a block of land (the Florida peninsula) bordered on the east and on the west by ocean. The initial soil moisture distribution is derived from an offline PLACE simulation, and the initial environmental wind profile is determined from the CaPE sounding network. Using the factor separation technique, the precise contribution of soil moisture and wind to rainfall distribution and intensity is determined.

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the F(-) + CH3F SN2 and proton-abstraction reactions.

PubMed

Szabó, István; Telekes, Hajnalka; Czakó, Gábor

2015-06-28

We develop a full-dimensional global analytical potential energy surface (PES) for the F(-) + CH3F reaction by fitting about 50 000 energy points obtained by an explicitly correlated composite method based on the second-order Møller-Plesset perturbation-F12 and coupled-cluster singles, doubles, and perturbative triples-F12a methods and the cc-pVnZ-F12 [n = D, T] basis sets. The PES accurately describes the (a) back-side attack Walden inversion mechanism involving the pre- and post-reaction (b) ion-dipole and (c) hydrogen-bonded complexes, the configuration-retaining (d) front-side attack and (e) double-inversion substitution pathways, as well as (f) the proton-abstraction channel. The benchmark quality relative energies of all the important stationary points are computed using the focal-point analysis (FPA) approach considering electron correlation up to coupled-cluster singles, doubles, triples, and perturbative quadruples method, extrapolation to the complete basis set limit, core-valence correlation, and scalar relativistic effects. The FPA classical(adiabatic) barrier heights of (a), (d), and (e) are -0.45(-0.61), 46.07(45.16), and 29.18(26.07) kcal mol(-1), respectively, the dissociation energies of (b) and (c) are 13.81(13.56) and 13.73(13.52) kcal mol(-1), respectively, and the endothermicity of (f) is 42.54(38.11) kcal mol(-1). Quasiclassical trajectory computations of cross sections, scattering (θ) and initial attack (α) angle distributions, as well as translational and internal energy distributions are performed for the F(-) + CH3F(v = 0) reaction using the new PES. Apart from low collision energies (Ecoll), the SN2 excitation function is nearly constant, the abstraction cross sections rapidly increase with Ecoll from a threshold of ∼40 kcal mol(-1), and retention trajectories via double inversion are found above Ecoll = ∼ 30 kcal mol(-1), and at Ecoll = ∼ 50 kcal mol(-1), the front-side attack cross sections start to increase very rapidly. At low Ecoll, the indirect mechanism dominates (mainly isotropic backward-forward symmetric θ distribution and translationally cold products) and significant long-range orientation effects (isotropic α distribution) and barrier recrossings are found. At higher Ecoll, the SN2 reaction mainly proceeds with direct rebound mechanism (backward scattering and hot product translation).

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the F- + CH3F SN2 and proton-abstraction reactions

NASA Astrophysics Data System (ADS)

Szabó, István; Telekes, Hajnalka; Czakó, Gábor

2015-06-01

We develop a full-dimensional global analytical potential energy surface (PES) for the F- + CH3F reaction by fitting about 50 000 energy points obtained by an explicitly correlated composite method based on the second-order Møller-Plesset perturbation-F12 and coupled-cluster singles, doubles, and perturbative triples-F12a methods and the cc-pVnZ-F12 [n = D, T] basis sets. The PES accurately describes the (a) back-side attack Walden inversion mechanism involving the pre- and post-reaction (b) ion-dipole and (c) hydrogen-bonded complexes, the configuration-retaining (d) front-side attack and (e) double-inversion substitution pathways, as well as (f) the proton-abstraction channel. The benchmark quality relative energies of all the important stationary points are computed using the focal-point analysis (FPA) approach considering electron correlation up to coupled-cluster singles, doubles, triples, and perturbative quadruples method, extrapolation to the complete basis set limit, core-valence correlation, and scalar relativistic effects. The FPA classical(adiabatic) barrier heights of (a), (d), and (e) are -0.45(-0.61), 46.07(45.16), and 29.18(26.07) kcal mol-1, respectively, the dissociation energies of (b) and (c) are 13.81(13.56) and 13.73(13.52) kcal mol-1, respectively, and the endothermicity of (f) is 42.54(38.11) kcal mol-1. Quasiclassical trajectory computations of cross sections, scattering (θ) and initial attack (α) angle distributions, as well as translational and internal energy distributions are performed for the F- + CH3F(v = 0) reaction using the new PES. Apart from low collision energies (Ecoll), the SN2 excitation function is nearly constant, the abstraction cross sections rapidly increase with Ecoll from a threshold of ˜40 kcal mol-1, and retention trajectories via double inversion are found above Ecoll = ˜ 30 kcal mol-1, and at Ecoll = ˜ 50 kcal mol-1, the front-side attack cross sections start to increase very rapidly. At low Ecoll, the indirect mechanism dominates (mainly isotropic backward-forward symmetric θ distribution and translationally cold products) and significant long-range orientation effects (isotropic α distribution) and barrier recrossings are found. At higher Ecoll, the SN2 reaction mainly proceeds with direct rebound mechanism (backward scattering and hot product translation).

High-Contrast Near-Infrared Imaging Polarimetry of the Protoplanetary Disk around RY Tau

NASA Technical Reports Server (NTRS)

Takami, Michihiro; Karr, Jennifer L.; Hashimoto, Jun; Kim, Hyosun; Wisenewski, John; Henning, Thomas; Grady, Carol; Kandori, Ryo; Hodapp, Klaus W.; Kudo, Tomoyuki;

Remote Sensing and Geochemistry of Planetary Surfaces

NASA Technical Reports Server (NTRS)

Jakosky, Bruce M.

2002-01-01

We have been examining the resources required to support potential life on Mars, as a way of understanding the possible abundance and distribution of life. Based on our understanding of the Earth, the necessary requirements for the environment to allow it to support life are (i) presence of liquid water, (ii) access to the biogenic elements (C, H, O, N, S, P, Ca, Fe, etc.), and (iii) a source of energy to drive chemical disequilibrium, such that the reactions back toward equilibrium can release energy to support metabolism. While even demonstrating that all of these requirements have been met would not mean that life would necessarily exist on Mars, they provide the context in which a search for life or analysis of geochemical characteristics that might be indicative of life might be carried out. Our previous work has focused on the first and third of these characteristics determine where and when liquid water might have been present, and understanding the availability of chemical energy from weathering reactions that might ID support life. In the analysis supported by this grant (covering the time period 2/15/01-2/14/02), we have been examining the second requirement--the abundance of the necessary biogenic elements, their geographical distribution on Mars and the information on the possible vertical distribution within the crust, and their geochemical accessibility and mobility within the crust and at the surface. In particular, our work during the performance period has emphasized phosphorous.

Electron beam charging of insulators: A self-consistent flight-drift model

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

Touzin, M.; Goeuriot, D.; Guerret-Piecourt, C.

2006-06-01

Electron beam irradiation and the self-consistent charge transport in bulk insulating samples are described by means of a new flight-drift model and an iterative computer simulation. Ballistic secondary electron and hole transport is followed by electron and hole drifts, their possible recombination and/or trapping in shallow and deep traps. The trap capture cross sections are the Poole-Frenkel-type temperature and field dependent. As a main result the spatial distributions of currents j(x,t), charges {rho}(x,t), the field F(x,t), and the potential slope V(x,t) are obtained in a self-consistent procedure as well as the time-dependent secondary electron emission rate {sigma}(t) and the surfacemore » potential V{sub 0}(t). For bulk insulating samples the time-dependent distributions approach the final stationary state with j(x,t)=const=0 and {sigma}=1. Especially for low electron beam energies E{sub 0}<4 keV the incorporation of mainly positive charges can be controlled by the potential V{sub G} of a vacuum grid in front of the target surface. For high beam energies E{sub 0}=10, 20, and 30 keV high negative surface potentials V{sub 0}=-4, -14, and -24 kV are obtained, respectively. Besides open nonconductive samples also positive ion-covered samples and targets with a conducting and grounded layer (metal or carbon) on the surface have been considered as used in environmental scanning electron microscopy and common SEM in order to prevent charging. Indeed, the potential distributions V(x) are considerably small in magnitude and do not affect the incident electron beam neither by retarding field effects in front of the surface nor within the bulk insulating sample. Thus the spatial scattering and excitation distributions are almost not affected.« less

Turbulent flow and scalar transport in a large wind farm

NASA Astrophysics Data System (ADS)

Porte-Agel, F.; Markfort, C. D.; Zhang, W.

2012-12-01

Wind energy is one of the fastest growing sources of renewable energy world-wide, and it is expected that many more large-scale wind farms will be built and cover a significant portion of land and ocean surfaces. By extracting kinetic energy from the atmospheric boundary layer and converting it to electricity, wind farms may affect the transport of momentum, heat, moisture and trace gases (e.g. CO_2) between the atmosphere and the land surface locally and globally. Understanding wind farm-atmosphere interaction is complicated by the effects of turbine array configuration, wind farm size, land-surface characteristics, and atmospheric thermal stability. A wind farm of finite length may be modeled as an added roughness or as a canopy in large-scale weather and climate models. However, it is not clear which analogy is physically more appropriate. Also, surface scalar flux is affected by wind farms and needs to be properly parameterized in meso-scale and/or high-resolution numerical models. Experiments involving model wind farms, with perfectly aligned and staggered configurations, having the same turbine distribution density, were conducted in a thermally-controlled boundary-layer wind tunnel. A neutrally stratified turbulent boundary layer was developed with a surface heat source. Measurements of the turbulent flow and fluxes over and through the wind farm were made using a custom x-wire/cold-wire anemometer; and surface scalar flux was measured with an array of surface-mounted heat flux sensors far within the quasi-developed region of the wind-farm. The turbulence statistics exhibit similar properties to those of canopy-type flows, but retain some characteristics of surface-layer flows in a limited region above the wind farms as well. The flow equilibrates faster and the overall momentum absorption is higher for the staggered compared to the aligned farm, which is consistent with canopy scaling and leads to a larger effective roughness. Although the overall surface heat flux change produced by the wind farms is found to be small, with a net reduction of 4% for the staggered wind farm and nearly zero change for the aligned wind farm, the highly heterogeneous spatial distribution of the surface heat flux, dependent on wind farm layout, is significant. This comprehensive first wind-tunnel dataset on turbulent flow and scalar transport in wind farms will be further used to develop and validate new parameterizations of surface fluxes in numerical models.

Electrochemical impedance spectroscopy for study of electronic structure in disordered organic semiconductors—Possibilities and limitations

NASA Astrophysics Data System (ADS)

Schauer, F.; Nádaždy, V.; Gmucová, K.

2018-04-01

There is potential in applying conjugated polymers in novel organic optoelectronic devices, where a comprehensive understanding of the fundamental processes and energetics involved during transport and recombination is still lacking, limiting further device optimization. The electronic transport modeling and its optimization need the energy distribution of transport and defect states, expressed by the energy distribution of the Density of States (DOS) function, as input/comparative parameters. We present the Energy Resolved-Electrochemical Impedance Spectroscopy (ER-EIS) method for the study of transport and defect electronic states in organic materials. The method allows mapping over unprecedentedly wide energy and DOS ranges. The ER-EIS spectroscopic method is based on the small signal interaction between the surface of the organic film and the liquid electrolyte containing reduction-oxidation (redox) species, which is similar to the extraction of an electron by an acceptor and capture of an electron by a donor at a semiconductor surface. The desired DOS of electronic transport and defect states can be derived directly from the measured redox response signal to the small voltage perturbation at the instantaneous position of the Fermi energy, given by the externally applied voltage. The theory of the ER-EIS method and conditions for its validity for solid polymers are presented in detail. We choose four case studies on poly(3-hexylthiophene-2,5-diyl) and poly[methyl(phenyl)silane] to show the possibilities of the method to investigate the electronic structure expressed by DOS of polymers with a high resolution of about 6 orders of magnitude and in a wide energy range of 6 eV.

The anomalous circulation associated with the ENSO-related west Pacific sea surface temperature gradient

USGS Publications Warehouse

Hoell, Andrew; Funk, Christopher C.

2013-01-01

The temporal evolution and distribution of Pacific SST as well as the near-surface tropical Pacific zonal wind, tropical divergence and vertical velocity are considerably different during ENSO events partitioned according to the strength of the WPG. Modifications to the tropical circulation result in changes to the Indo-west Pacific precipitation and vertically integrated energy budgets and are linked to strong and consistent circulation and precipitation modifications throughout the Northern Hemisphere during winter.

Variations in debris distribution and thickness on Himalayan debris-covered glaciers

NASA Astrophysics Data System (ADS)

Gibson, Morgan; Rowan, Ann; Irvine-Fynn, Tristram; Quincey, Duncan; Glasser, Neil

2016-04-01

Many Himalayan glaciers are characterised by extensive supraglacial debris coverage; in Nepal 33% of glaciers exhibit a continuous layer of debris covering their ablation areas. The presence of such a debris layer modulates a glacier's response to climatic change. However, the impact of this modulation is poorly constrained due to inadequate quantification of the impact of supraglacial debris on glacier surface energy balance. Few data exist to describe spatial and temporal variations in parameters such as debris thickness, albedo and surface roughness in energy balance calculations. Consequently, improved understanding of how debris affects Himalayan glacier ablation requires the assessment of surface energy balance model sensitivity to spatial and temporal variability in these parameters. Measurements of debris thickness, surface temperature, reflectance and roughness were collected across Khumbu Glacier during the pre- and post-monsoon seasons of 2014 and 2015. The extent of the spatial variation in each of these parameters are currently being incorporated into a point-based glacier surface energy balance model (CMB-RES, Collier et al., 2014, The Cryosphere), applied on a pixel-by-pixel basis to the glacier surface, to ascertain the sensitivity of glacier surface energy balance and ablation values to these debris parameters. A time series of debris thickness maps have been produced for Khumbu Glacier over a 15-year period (2000-2015) using Mihalcea et al.'s (2008, Cold Reg. Sci. Technol.) method, which utilised multi-temporal ASTER thermal imagery and our in situ debris surface temperature and thickness measurements. Change detection between these maps allowed the identification of variations in debris thickness that could be compared to discrete measurements, glacier surface velocity and morphology of the debris-covered area. Debris thickness was found to vary spatially between 0.1 and 4 metres within each debris thickness map, and temporally on the order of 1 to 2 m. Temporal variability was a result of differential surface lowering, spatial variability in glacier surface velocities and intermittent input of debris to the glacier surface through mass movement. Most debris thickening is seen in initially thin areas of debris (< 0.4 m) or within ~1 km of the glacier terminus. Surface energy balance modelling is currently underway to determine the effect of these variations in debris thickness, and other parameters mentioned previously. Future work will be to calculate debris transport flux on the surface of Khumbu Glacier using the time series of debris thickness maps. Debris flux and refined energy balance calculations will then be incorporated into a 3-D ice flow model to determine the response of Khumbu Glacier to debris transport and climatic changes.

Energy Costs of Urban Water Supply Systems: Evidence from India (Invited)

NASA Astrophysics Data System (ADS)

Malghan, D.; Mehta, V. K.; Goswami, R.

2013-12-01

For the first time in human history more people around the globe now live in urban centres rather than in rural settings. Although India's urban population proportion at 31% is still below the global average, it has been urbanizing rapidly. The population growth rate in urban India is more than two-and-half times that of rural India. The current Indian urban population, of over 370 million people, exceeds that of the total population of every other country on the planet with the exception of China. Supplying water to India's burgeoning urban agglomerations poses a challenge in terms of social equity, biophysical sustainability, and economic efficiency. A typical Indian city relies on both surface and ground water sources. Several Indian cities import surface water from distances that now exceed a hundred kilometres and across gradients of up to three thousand metres. While the depleting groundwater levels as a result of rapidly growing demand from urban India is at least anecdotally understood even when reliable estimates are not available, the energy costs of supplying water to urban India has thus far not received academic or policy attention it deserves. We develop a simple framework to integrate distributed groundwater models with water consumption data to estimate the energy and emissions associated with supplying water to urban centres. We assemble a unique data set from seventy five of the largest urban agglomerations in India and derive estimated values of energy consumption and carbon emissions associated with water provision in urban India. Our analysis shows that in every major city, the energy cost associated with long distance import of surface water significantly exceeds groundwater extraction. However, with rapidly depleting groundwater levels, we estimate inflection points for select cities when energy costs of groundwater extraction will exceed energy required to import surface water into the city. In addition to the national snapshot, we also perform detailed, spatially explicit analysis for the city of Bangalore which is an urban agglomeration that is home to more than ten million people. Combining a distributed groundwater model with data from the public utility supplying water to the city, and a large primary household survey data (n=29000), we develop a high resolution map for the city showing the water-energy nexus for across different parts of the city. The city of Bangalore imports nearly as much surface water (from a river source hundred kilometres away and across a gradient of 500 metres) as the annual rainfall falling on the city. The leakage from the vast wast water supply network and return flows are major components of the groundwater recharge budget, and our case study helps highlight how a nuanced understanding of urban hydrology is crucial to estimating the energy costs of urban water supply.

Self-consistent simulation of high-frequency driven plasma sheaths

NASA Astrophysics Data System (ADS)

Shihab, Mohammed; Eremin, Denis; Mussenbrock, Thomas; Brinkmann, Ralf

2011-10-01

Low pressure capacitively coupled plasmas are widely used in plasma processing and microelectronics industry. Understanding the dynamics of the boundary sheath is a fundamental problem. It controls the energy and angular distribution of ions bombarding the electrode, which in turn affects the surface reaction rate and the profile of microscopic features. In this contribution, we investigate the dynamics of plasma boundary sheaths by means of a kinetic self-consistent model, which is able to resolve the ion dynamics. Asymmetric sheath dynamics is observed for the intermediate RF regime, i.e., in the regime where the ion plasma frequency is equal to the driving frequency. The ion inertia causes an additional phase difference between the expansion and the contraction phase of the plasma sheath and an asymmetry for the ion energy distribution bimodal shape. A comparison with experimental results and particle in cell simulations is performed. Low pressure capacitively coupled plasmas are widely used in plasma processing and microelectronics industry. Understanding the dynamics of the boundary sheath is a fundamental problem. It controls the energy and angular distribution of ions bombarding the electrode, which in turn affects the surface reaction rate and the profile of microscopic features. In this contribution, we investigate the dynamics of plasma boundary sheaths by means of a kinetic self-consistent model, which is able to resolve the ion dynamics. Asymmetric sheath dynamics is observed for the intermediate RF regime, i.e., in the regime where the ion plasma frequency is equal to the driving frequency. The ion inertia causes an additional phase difference between the expansion and the contraction phase of the plasma sheath and an asymmetry for the ion energy distribution bimodal shape. A comparison with experimental results and particle in cell simulations is performed. The financial support from the Federal Ministry of Education and Research within the frame of the project ``Plasma-Technology-Grid'' and the support of the DFG via the collaborative research center SFB-TR87 is gratefully acknowledged.

Vacancy defect and defect cluster energetics in ion-implanted ZnO

NASA Astrophysics Data System (ADS)

Dong, Yufeng; Tuomisto, F.; Svensson, B. G.; Kuznetsov, A. Yu.; Brillson, Leonard J.

2010-02-01

We have used depth-resolved cathodoluminescence, positron annihilation, and surface photovoltage spectroscopies to determine the energy levels of Zn vacancies and vacancy clusters in bulk ZnO crystals. Doppler broadening-measured transformation of Zn vacancies to vacancy clusters with annealing shifts defect energies significantly lower in the ZnO band gap. Zn and corresponding O vacancy-related depth distributions provide a consistent explanation of depth-dependent resistivity and carrier-concentration changes induced by ion implantation.

Electromagnetic Energy Absorption and Its Distribution for Man and Animals at Different Frequencies under Various Conditions.

DTIC Science & Technology

1978-11-01

the Proceedings of the IEEE (January 1980) Special Issue on Biologi - cal and Ecoigical Effects and Medical Applications of Electromag- netic Energy...prolate spheroidal and ellipsoidal equivalents of biologi - cal bodies, theoretical calculations have recently been given in a dosimetry handbook3 for...surface layers, e.g., skin, fat, muscle, which normally occur in biologi - cal bodies. It is found that the layering resonance for three-dimensional bodies

Mode-specific multi-channel dynamics of the F- + CHD2Cl reaction on a global ab initio potential energy surface

NASA Astrophysics Data System (ADS)

Szabó, István; Czakó, Gábor

2016-10-01

We report a detailed quasiclassical trajectory study for the dynamics of the ground-state and CH/CD stretching-excited F- + CHD2Cl(vCH/CD = 0, 1) → Cl- + CHD2F, HF + CD2Cl-, and DF + CHDCl- SN2, proton-, and deuteron-abstraction reactions using a full-dimensional global ab initio analytical potential energy surface. The simulations show that (a) CHD2Cl(vCH/CD = 1), especially for vCH = 1, maintains its mode-specific excited character prior to interaction, (b) the SN2 reaction is vibrationally mode-specific, (c) double inversion can occur and is enhanced upon CH/CD stretching excitations, (d) in the abstraction reactions the HF channel is preferred and the vCH/CD = 1 excitations significantly promote the HF/DF channels, (e) back-side rebound, back-side stripping, and front-side stripping are the dominant direct abstraction mechanisms based on correlated scattering- and attack-angle distributions, (f) the exact classical vibrational energy-based Gaussian binning (1GB) provides realistic mode-specific polyatomic product state distributions, (g) in the abstraction reactions CH and CD stretchings are not pure spectator modes and mainly ground-state products are produced, thus most of the initial energy transfers into product translation, and (h) the HF and DF product molecules are rotationally cold without any significant dependence on the reactant's and HF/DF vibrational states.

An energy balance approach for mapping crop waterstress and yield impacts over the Czech Republic

USDA-ARS?s Scientific Manuscript database

There is a growing demand for timely, spatially distributed information regarding crop condition and water use to inform agricultural decision making and yield forecasting efforts. Remote sensing of land-surface temperature has proven valuable for mapping evapotranspiration (ET) and crop stress from...

Laser precipitation monitor for measurement of drop size and velocity of moving spray-plate sprinklers

USDA-ARS?s Scientific Manuscript database

Sprinkler drop size distribution and associated drop velocities have a major influence on sprinkler performance in regards to application intensity, uniformity of water application, wind drift, evaporation losses and kinetic energy transferred to the soil surface. Sprinkler drop size measurements a...

NREL: Renewable Resource Data Center - Solar Resource Related Links

Science.gov Websites

the world. Baseline Surface Radiation Network (BSRN) Measures solar and atmospheric radiation at change. EnergyPlus Weather Data Offers weather data, arranged by World Meteorological Organization region and country, for more than 1,300 locations throughout the world. NASA Langley Distributed Active

Composition and distribution of elements and ultrastructural topography of a human cardiac calculus.

PubMed

Cheng, Ching-Li; Chang, Hsiao-Huang; Huang, Pei-Jung; Chu, Yu-Ting; Lin, Shan-Yang

2013-04-01

Trace elements (TEs) may contribute to the formation of calculi or stones or be involved in the aetiopathogenesis of stone diseases. The compositions and spatial distribution of elements from the inner nucleus to outer crust of the cardiac calculus were investigated by energy-dispersive X-ray fluorescence (EDXRF) spectrometer. The surface topograph, distribution map of elements, elemental and chemical compositions were also determined by environmental scanning electron microscope (ESEM)-energy-dispersive X-ray (EDX) analysis. Twenty-five elements were identifiable from 18 positions on the cardiac calculus by EDXRF spectrometer, in which the highest concentrations of toxic TEs (Ni, Pt, Hg, Sn, Pb, W, Au, Al, Si) and higher levels of essential TEs (Ca, Sr, Cr, P) were detected. A moderate positive Pearson's correlation between TEs concentrations of Mg, Ca or P and location differences from centre to periphery in the cardiac calculus was observed. A positive correlation was also found for Ca/Zn and Ca/Cu, indicating the gradual increase of calcium concentration from inner nucleus to outer crust of cardiac calculus. The drop-like nodules/crystals on the surface of petrous part of cardiac calculus were observed from ESEM analysis. ESEM-EDX analysis determined the calculus to be predominantly composed of calcium hydroxyapatite and cholesterol, as indicated by the petrous surface and drop-like nodules/crystals, respectively. This composition was confirmed using a portable Raman analyser. The spatial distribution analysis indicated a gradual increase in Mg, P and Ca concentrations from the inner nucleus to the outer crust of the cardiac calculus. The major chemical compositions of calcium hydroxyapatite and cholesterol were detected on this cardiac calculus.

Scanning Electron Microscopy and Energy-Dispersive X-Ray Microanalysis of Set CEM Cement after Application of Different Bleaching Agents.

PubMed

Samiei, Mohammad; Janani, Maryam; Vahdati, Amin; Alemzadeh, Yalda; Bahari, Mahmoud

2017-01-01

The present study evaluated the element distribution in completely set calcium-enriched mixture (CEM) cement after application of 35% carbamide peroxide, 40% hydrogen peroxide and sodium perborate as commercial bleaching agents using an energy-dispersive x-ray microanalysis (EDX) system. The surface structure was also observed using the scanning electron microscope (SEM). Twenty completely set CEM cement samples, measuring 4×4 mm 2 , were prepared in the present in vitro study and randomly divided into 4 groups based on the preparation technique as follows: the control group; 35% carbamide peroxide group in contact for 30-60 min for 4 times; 40% hydrogen peroxide group with contact time of 15-20 min for 3 times; and sodium perborate group, where the powder and liquid were mixed and placed on CEM cement surface 4 times. Data were analyzed at a significance level of 0.05 through the one Way ANOVA and Tukey's post hoc tests. EDX showed similar element distribution of oxygen, sodium, calcium and carbon in CEM cement with the use of carbamide peroxide and hydroxide peroxide; however, the distribution of silicon was different ( P <0.05). In addition, these bleaching agents resulted in significantly higher levels of oxygen and carbon ( P <0.05) and a lower level of calcium ( P <0.05) compared to the control group. SEM of the control group showed plate-like and globular structure. Sodium perborate was similar to control group due to its weak oxidizing properties. Globular structures and numerous woodpecker holes were observed on the even surface on the carbamide peroxide group. The mean elemental distribution of completely set CEM cement was different when exposed to sodium perborate, carbamide peroxide and hydrogen peroxide.

Star-dust geometries in galaxies: The effect of interstellar matter distributions on optical and infrared properties of late-type galaxies

NASA Technical Reports Server (NTRS)

Capuano, J. M., Jr.; Thronson, H. A., Jr.; Witt, A. N.

1993-01-01

The presence of substantial amounts of interstellar dust in late-type galaxies affects observable parameters such as the optical surface brightness, the color, and the ratio of far-infrared to optical luminosity of these galaxies. We conducted radiative transfer calculations for late-type galaxy environments to examine two different scenarios: (1) the effects of increasing amounts of dust in two fixed geometries with different star distributions; and (2) the effects of an evolving dust-star geometry in which the total amount of dust is held constant, for three different star distributions. The calculations were done for ten photometric bands, ranging from the far-ultraviolet to the near-infrared (K), and scattered light was included in the galactic surface brightness at each wavelength. The energy absorbed throughout these ten photometric bands was assumed to re-emerge in the far-infrared as thermal dust emission. We also considered the evolutionary contraction of a constant amount of dust relative to pre-existing star distributions.

Delayed fission and multifragmentation in sub-keV C60 - Au(0 0 1) collisions via molecular dynamics simulations: Mass distributions and activated statistical decay

NASA Astrophysics Data System (ADS)

Bernstein, V.; Kolodney, E.

2017-10-01

We have recently observed, both experimentally and computationally, the phenomenon of postcollision multifragmentation in sub-keV surface collisions of a C60 projectile. Namely, delayed multiparticle breakup of a strongly impact deformed and vibrationally excited large cluster collider into several large fragments, after leaving the surface. Molecular dynamics simulations with extensive statistics revealed a nearly simultaneous event, within a sub-psec time window. Here we study, computationally, additional essential aspects of this new delayed collisional fragmentation which were not addressed before. Specifically, we study here the delayed (binary) fission channel for different impact energies both by calculating mass distributions over all fission events and by calculating and analyzing lifetime distributions of the scattered projectile. We observe an asymmetric fission resulting in a most probable fission channel and we find an activated exponential (statistical) decay. Finally, we also calculate and discuss the fragment mass distribution in (triple) multifragmentation over different time windows, in terms of most abundant fragments.

On the strain energy of laminated composite plates

NASA Technical Reports Server (NTRS)

Atilgan, Ali R.; Hodges, Dewey H.

1991-01-01

The present effort to obtain the asymptotically correct form of the strain energy in inhomogeneous laminated composite plates proceeds from the geometrically nonlinear elastic theory-based three-dimensional strain energy by decomposing the nonlinear three-dimensional problem into a linear, through-the-thickness analysis and a nonlinear, two-dimensional analysis analyzing plate formation. Attention is given to the case in which each lamina exhibits material symmetry about its middle surface, deriving closed-form analytical expressions for the plate elastic constants and the displacement and strain distributions through the plate's thickness. Despite the simplicity of the plate strain energy's form, there are no restrictions on the magnitudes of displacement and rotation measures.

Modelling of heat transfer during torrefaction of large lignocellulosic biomass

NASA Astrophysics Data System (ADS)

Regmi, Bharat; Arku, Precious; Tasnim, Syeda Humaira; Mahmud, Shohel; Dutta, Animesh

2018-02-01

Preparation of feedstock is a major energy intensive process for the thermochemical conversion of biomass into fuel. By eliminating the need to grind biomass prior to the torrefaction process, there would be a potential gain in the energy requirements as the entire step would be eliminated. In regards to a commercialization of torrefaction technology, this study has examined heat transfer inside large cylindrical biomass both numerically and experimentally during torrefaction. A numerical axis-symmetrical 2-D model for heat transfer during torrefaction at 270°C for 1 h was created in COMSOL Multiphysics 5.1 considering heat generation evaluated from the experiment. The model analyzed the temperature distribution within the core and on the surface of biomass during torrefaction for various sizes. The model results showed similarities with experimental results. The effect of L/D ratio on temperature distribution within biomass was observed by varying length and diameter and compared with experiments in literature to find out an optimal range of cylindrical biomass size suitable for torrefaction. The research demonstrated that a cylindrical biomass sample of 50 mm length with L/D ratio of 2 can be torrefied with a core-surface temperature difference of less than 30 °C. The research also demonstrated that sample length has a negligible effect on core-surface temperature difference during torrefaction when the diameter is fixed at 25 mm. This information will help to design a torrefaction processing system and develop a value chain for biomass supply without using an energy-intensive grinding process.

Modelling of heat transfer during torrefaction of large lignocellulosic biomass

NASA Astrophysics Data System (ADS)

Regmi, Bharat; Arku, Precious; Tasnim, Syeda Humaira; Mahmud, Shohel; Dutta, Animesh

2018-07-01

Preparation of feedstock is a major energy intensive process for the thermochemical conversion of biomass into fuel. By eliminating the need to grind biomass prior to the torrefaction process, there would be a potential gain in the energy requirements as the entire step would be eliminated. In regards to a commercialization of torrefaction technology, this study has examined heat transfer inside large cylindrical biomass both numerically and experimentally during torrefaction. A numerical axis-symmetrical 2-D model for heat transfer during torrefaction at 270°C for 1 h was created in COMSOL Multiphysics 5.1 considering heat generation evaluated from the experiment. The model analyzed the temperature distribution within the core and on the surface of biomass during torrefaction for various sizes. The model results showed similarities with experimental results. The effect of L/D ratio on temperature distribution within biomass was observed by varying length and diameter and compared with experiments in literature to find out an optimal range of cylindrical biomass size suitable for torrefaction. The research demonstrated that a cylindrical biomass sample of 50 mm length with L/D ratio of 2 can be torrefied with a core-surface temperature difference of less than 30 °C. The research also demonstrated that sample length has a negligible effect on core-surface temperature difference during torrefaction when the diameter is fixed at 25 mm. This information will help to design a torrefaction processing system and develop a value chain for biomass supply without using an energy-intensive grinding process.

Snow cover distribution over elevation zones in a mountainous catchment

NASA Astrophysics Data System (ADS)

Panagoulia, D.; Panagopoulos, Y.

2009-04-01

A good understanding of the elevetional distribution of snow cover is necessary to predict the timing and volume of runoff. In a complex mountainous terrain the snow cover distribution within a watershed is highly variable in time and space and is dependent on elevation, slope, aspect, vegetation type, surface roughness, radiation load, and energy exchange at the snow-air interface. Decreases in snowpack due to climate change could disrupt the downstream urban and agricultural water supplies, while increases could lead to seasonal flooding. Solar and longwave radiation are dominant energy inputs driving the ablation process. Turbulent energy exchange at the snow cover surface is important during the snow season. The evaporation of blowing and drifting snow is strongly dependent upon wind speed. Much of the spatial heterogeneity of snow cover is the result of snow redistribution by wind. Elevation is important in determining temperature and precipitation gradients along hillslopes, while the temperature gradients determine where precipitation falls as rain and snow and contribute to variable melt rates within the hillslope. Under these premises, the snow accumulation and ablation (SAA) model of the US National Weather Service (US NWS) was applied to implement the snow cover extent over elevation zones of a mountainous catchment (the Mesochora catchment in Western-Central Greece), taking also into account the indirectly included processes of sublimation, interception, and snow redistribution. The catchment hydrology is controlled by snowfall and snowmelt and the simulated discharge was computed from the soil moisture accounting (SMA) model of the US NWS and compared to the measured discharge. The elevationally distributed snow cover extent presented different patterns with different time of maximization, extinction and return during the year, producing different timing of discharge that is a crucial factor for the control and management of water resources systems.

Using supramolecular binding motifs to provide precise control over the ratio and distribution of species in multiple component films grafted on surfaces: demonstration using electrochemical assembly from aryl diazonium salts.

PubMed

Gui, Alicia L; Yau, Hon Man; Thomas, Donald S; Chockalingam, Muthukumar; Harper, Jason B; Gooding, J Justin

2013-04-16

Supramolecular interactions between two surface modification species are explored to control the ratio and distribution of these species on the resultant surface. A binary mixture of aryl diazonium salts bearing oppositely charged para-substituents (either -SO3(-) or -N(+)(Me)3), which also reduce at different potentials, has been examined on glassy carbon surfaces using cyclic voltammetry and X-ray photoelectron spectroscopy (XPS). Striking features were observed: (1) the two aryl diazonium salts in the mixed solution undergo reductive adsorption at the same potential which is distinctively less negative than the potential required for the reduction of either of the two aryl diazonium salts alone; (2) the surface ratio of the two phenyl derivatives is consistently 1:1 regardless of the ratio of the two aryl diazonium salts in the modification solutions. Homogeneous distribution of the two oppositely charged phenyl species on the modified surface has also been suggested by XPS survey spectra. Diffusion coefficient measurements by DOSY NMR and DFT based computation have indicated the association of the two aryl diazonium species in the solution, which has led to changes in the molecular orbital energies of the two species. This study highlights the potential of using intermolecular interactions to control the assembly of multicomponent thin layers.

Validation of a Novel Technique and Evaluation of the Surface Free Energy of Food

PubMed Central

Senturk Parreidt, Tugce; Schmid, Markus; Hauser, Carolin

2017-01-01

Characterizing the physical properties of a surface is largely dependent on determining the contact angle exhibited by a liquid. Contact angles on the surfaces of rough and irregularly-shaped food samples are difficult to measure using a contact angle meter (goniometer). As a consequence, values for the surface energy and its components can be mismeasured. The aim of this work was to use a novel contact angle measurement method, namely the snake-based ImageJ program, to accurately measure the contact angles of rough and irregular shapes, such as food samples, and so enable more accurate calculation of the surface energy of food materials. In order to validate the novel technique, the contact angles of three different test liquids on four different smooth polymer films were measured using both the ImageJ software with the DropSnake plugin and the widely used contact angle meter. The distributions of the values obtained by the two methods were different. Therefore, the contact angles, surface energies, and polar and dispersive components of plastic films obtained using the ImageJ program and the Drop Shape Analyzer (DSA) were interpreted with the help of simple linear regression analysis. As case studies, the superficial characteristics of strawberry and endive salad epicarp were measured with the ImageJ program and the results were interpreted with the Drop Shape Analyzer equivalent according to our regression models. The data indicated that the ImageJ program can be successfully used for contact angle determination of rough and strongly hydrophobic surfaces, such as strawberry epicarp. However, for the special geometry of droplets on slightly hydrophobic surfaces, such as salad leaves, the program code interpolation part can be altered. PMID:28425932

Earthquake mechanism and predictability shown by a laboratory fault

USGS Publications Warehouse

King, C.-Y.

1994-01-01

Slip events generated in a laboratory fault model consisting of a circulinear chain of eight spring-connected blocks of approximately equal weight elastically driven to slide on a frictional surface are studied. It is found that most of the input strain energy is released by a relatively few large events, which are approximately time predictable. A large event tends to roughen stress distribution along the fault, whereas the subsequent smaller events tend to smooth the stress distribution and prepare a condition of simultaneous criticality for the occurrence of the next large event. The frequency-size distribution resembles the Gutenberg-Richter relation for earthquakes, except for a falloff for the largest events due to the finite energy-storage capacity of the fault system. Slip distributions, in different events are commonly dissimilar. Stress drop, slip velocity, and rupture velocity all tend to increase with event size. Rupture-initiation locations are usually not close to the maximum-slip locations. ?? 1994 Birkha??user Verlag.

Climate Inferences From Geothermal Measurements in South America

NASA Astrophysics Data System (ADS)

Gurza Fausto, Edmundo; Harris, Robert; Montenegro, Alvaro; Tassara, Andrés; Beltrami, Hugo

2013-04-01

We present the data and analysis of 26 borehole temperature logs from South America. The dataset consists of a combination of 15 new borehole logs measured during 2012 distributed between three sites in Chile. These sites are located near Vallenar, Sierra Gorda and Sierra Limon Verde. Six temperature logs were measured during 1994 at sites near Michilla, Mansa Mina and the region of El Loa (Springer et al., Tectonophysics, 1998). Four logs were obtained from the NOAA Paleoclimatology Borehole Database located in Villa Staff, Toquepala and Talara in Peru. These data were analyzed for climate variability signals of the surface temperature and changes in the earth's surface energy balance. The analysis suggests regionalized temperature changes in ground surface temperatures with anomalies ranging from -0.1 to -0.3 K for Vallenar, -0.2 to -0.9 K in Sierra Gorda and 0.0 to 0.5 K for Sierra Limon Verde. We place the results within the context of surface air temperature yearly means obtained from existing meteorological and proxy paleoclimatic data between Peru and Northern Chile. The use of geothermal measurements for climate variability studies provides a further understanding of the climatic and energy cycles of the Southern Hemisphere, where meteorological data can be scarce to non-existent. Analysis of borehole temperature data have contributed significantly to estimating the last millennium surface temperature changes. Additionally, recent analysis have contributed to evaluate the Earth's energy balance by providing a quantitative value for the energy absorbed by the continents in the later part of the 20th century. Knowledge of the surface energy flux is important for understanding the solid Earth - atmosphere boundary condition, land cover changes, and their impact on regional and global climate models.

Reduced atomic shadowing in HiPIMS: Role of the thermalized metal ions

NASA Astrophysics Data System (ADS)

Oliveira, João Carlos; Ferreira, Fábio; Anders, André; Cavaleiro, Albano

2018-03-01

In magnetron sputtering, the ability to tailor film properties depends primarily on the control of the flux of particles impinging on the growing film. Among deposition mechanisms, the shadowing effect leads to the formation of a rough surface and a porous, columnar microstructure. Re-sputtered species may be re-deposited in the valleys of the films surface and thereby contribute to a reduction of roughness and to fill the underdense regions. Both effects are non-local and they directly compete to shape the final properties of the deposited films. Additional control of the bombarding flux can be obtained by ionizing the sputtered flux, because ions can be controlled with respect to their energy and impinging direction, such as in High-Power Impulse Magnetron Sputtering (HiPIMS). In this work, the relation between ionization of the sputtered species and thin film properties is investigated in order to identify the mechanisms which effectively influence the shadowing effect in Deep Oscillation Magnetron Sputtering (DOMS), a variant of HiPIMS. The properties of two Cr films deposited using the same averaged target power by d.c. magnetron sputtering and DOMS have been compared. Additionally, the angle distribution of the Cr species impinging on the substrate was simulated using Monte Carlo-based programs while the energy distribution of the energetic particles bombarding the substrate was evaluated by energy-resolved mass analysis. It was found that the acceleration of the thermalized chromium ions at the substrate sheath in DOMS significantly reduces the high angle component of their impinging angle distribution and, thus, efficiently reduces atomic shadowing. Therefore, a high degree of ionization in HiPIMS results in almost shadowing effect-free film deposition and allows us to deposit dense and compact films without the need of high energy particle bombardment during growth.

Sumatra-Andaman Megathrust Earthquake Slip: Insights From Mechanical Modeling of ICESat Surface Deformation Measurements

NASA Astrophysics Data System (ADS)

Harding, D. J.; Miuller, J. R.

2005-12-01

Modeling the kinematics of the 2004 Great Sumatra-Andaman earthquake is limited in the northern two-thirds of the rupture zone by a scarcity of near-rupture geodetic deformation measurements. Precisely repeated Ice, Cloud, and Land Elevation Satellite (ICESat) profiles across the Andaman and Nicobar Islands provide a means to more fully document the spatial pattern of surface vertical displacements and thus better constrain geomechanical modeling of the slip distribution. ICESat profiles that total ~45 km in length cross Car Nicobar, Kamorta, and Katchall in the Nicobar chain. Within the Andamans, the coverage includes ~350 km on North, Central, and South Andaman Islands along two NNE and NNW-trending profiles that provide elevations on both the east and west coasts of the island chain. Two profiles totaling ~80 km in length cross South Sentinel Island, and one profile ~10 km long crosses North Sentinel Island. With an average laser footprint spacing of 175 m, the total coverage provides over 2700 georeferenced surface elevations measurements for each operations period. Laser backscatter waveforms recorded for each footprint enable detection of forest canopy top and underlying ground elevations with decimeter vertical precision. Surface elevation change is determined from elevation profiles, acquired before and after the earthquake, that are repeated with a cross-track separation of less than 100 m by precision pointing of the ICESat spacecraft. Apparent elevation changes associated with cross-track offsets are corrected according to local slopes calculated from multiple post-earthquake repeated profiles. The surface deformation measurements recorded by ICESat are generally consistent with the spatial distribution of uplift predicted by a preliminary slip distribution model. To predict co-seismic surface deformation, we apply a slip distribution, derived from the released energy distribution computed by Ishii et al. (2005), as the displacement discontinuity boundary condition on the Sumatra-Andaman subduction interface fault. The direction of slip on the fault surface is derived from the slip directions computed by Tsai et al. (in review) for centroid moment tensor focal mechanisms spatially distributed along the rupture. The slip model will be refined to better correspond to the observed surface deformation as additional results from the ICESat profiles become available.

Cathodoluminescence study on local high-energy emissions at dark spots in AlGaN/AlGaN multiple quantum wells

NASA Astrophysics Data System (ADS)

Kurai, Satoshi; Imura, Nobuto; Jin, Li; Miyake, Hideto; Hiramatsu, Kazumasa; Yamada, Yoichi

2018-06-01

We investigated the spatial distribution of luminescence near threading dislocations in AlGaN/AlGaN multiple quantum wells (MQWs) by cathodoluminescence mapping. Emission at the higher-energy side of the AlGaN MQW peak was locally observed near the threading dislocations, which were not accompanied by any surface V-pits. Such higher-energy emission was not observed in the AlGaN epilayers. The energy difference between the AlGaN MQW peak and the higher-energy emission peak increased with increasing barrier-layer Al composition. These results suggest that the origin of the higher-energy emission is likely local thickness fluctuation around dislocations in very thin AlGaN MQWs.

Methane dissociative chemisorption and detailed balance on Pt(111): Dynamical constraints and the modest influence of tunneling

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

Donald, S. B.; Navin, J. K.; Harrison, I., E-mail: harrison@virginia.edu

A dynamically biased (d-) precursor mediated microcanonical trapping (PMMT) model of the activated dissociative chemisorption of methane on Pt(111) is applied to a wide range of dissociative sticking experiments, and, by detailed balance, to the methane product state distributions from the thermal associative desorption of adsorbed hydrogen with coadsorbed methyl radicals. Tunneling pathways were incorporated into the d-PMMT model to better replicate the translational energy distribution of the desorbing methane product from the laser induced thermal reaction of coadsorbed hydrogen and methyl radicals occurring near T{sub s} = 395 K. Although tunneling is predicted to be inconsequential to the thermalmore » dissociative chemisorption of CH{sub 4} on Pt(111) at the high temperatures of catalytic interest, once the temperature drops to 395 K the tunneling fraction of the reactive thermal flux reaches 15%, and as temperatures drop below 275 K the tunneling fraction exceeds 50%. The d-PMMT model parameters of (E{sub 0} = 58.9 kJ/mol, s = 2, η{sub v} = 0.40) describe the apparent threshold energy for CH{sub 4}/Pt(111) dissociative chemisorption, the number of surface oscillators involved in the precursor complex, and the efficacy of molecular vibrational energy to promote reaction, relative to translational energy directed along the surface normal. Molecular translations parallel to the surface and rotations are treated as spectator degrees of freedom. Transition state vibrational frequencies are derived from generalized gradient approximation-density functional theory electronic structure calculations. The d-PMMT model replicates the diverse range of experimental data available with good fidelity, including some new effusive molecular beam and ambient gas dissociative sticking measurements. Nevertheless, there are some indications that closer agreement between theory and experiments could be achieved if a surface efficacy less than one was introduced into the modeling as an additional dynamical constraint.« less

Distribution of the near-inertial kinetic energy inside mesoscale eddies: Observations in the Gulf of Mexico

NASA Astrophysics Data System (ADS)

Ixetl Garcia Gomez, Beatriz; Pallas Sanz, Enric; Candela Perez, Julio

2017-04-01

The near-inertial oscillations (NIOs), generated by the wind stress on the surface mixed layer, are the inertia gravity waves with the lowest frequency and the highest kinetic energy. NIOs are important because they drive vertical mixing in the interior ocean during wave breaking events. Although the interaction between NIOs and mesoscale eddies has been reported by several authors, these studies are mostly analytical and numerical, and only few observational studies have attempted to show the differences in near-inertial kinetic energy (KEi) between anticyclonic and cyclonic eddies. In this work the spatial structure of the KEi inside the mesoscale eddies is computed using daily satellite altimetry and observations of horizontal velocity from 23 moorings equipped with acoustic Doppler current profilers in the western Gulf of Mexico. Consistent to theory, the obtained four-year KEi-composites show two times more KEi inside the anticyclonic eddies than inside the cyclonic ones. The vertical and horizontal cross-sections of the KEi-composites show that the KEi is mainly located near to the surface of the cyclonic eddies (positive vorticity), whereas the KEi in anticyclonic eddies (negative vorticity) is maximum in the eddy's center near to the base of the eddy where the NIOs become more inertial, are trapped, and amplified. The mean vertical profiles show that the cyclonic eddies present a maximum of KEi near to the surface at 50, while the maximum of KEi in the anticyclonic eddies occurs between 900 and 1100 m. Inside anticyclonic eddies another two relative maximums are observed, one in the mixed layer and the second at 300 m. In contrast, the mean profile of KEi outside the mesoscale eddies has the maximum value at the surface ( 50 m), with high values of KEi in the first 200 m and negligible energy beneath that depth. A different mean distribution of the KEi is observed depending on the type of wind generator: tropical storms or unidirectional wind.

User's Manual: Routines for Radiative Heat Transfer and Thermometry

NASA Technical Reports Server (NTRS)

Risch, Timothy K.

2016-01-01

Determining the intensity and spectral distribution of radiation emanating from a heated surface has applications in many areas of science and engineering. Areas of research in which the quantification of spectral radiation is used routinely include thermal radiation heat transfer, infrared signature analysis, and radiation thermometry. In the analysis of radiation, it is helpful to be able to predict the radiative intensity and the spectral distribution of the emitted energy. Presented in this report is a set of routines written in Microsoft Visual Basic for Applications (VBA) (Microsoft Corporation, Redmond, Washington) and incorporating functions specific to Microsoft Excel (Microsoft Corporation, Redmond, Washington) that are useful for predicting the radiative behavior of heated surfaces. These routines include functions for calculating quantities of primary importance to engineers and scientists. In addition, the routines also provide the capability to use such information to determine surface temperatures from spectral intensities and for calculating the sensitivity of the surface temperature measurements to unknowns in the input parameters.

Effect of Index of Refraction on Radiation Characteristics in a Heated Absorbing, Emitting, and Scattering Layer

NASA Technical Reports Server (NTRS)

Siegel, R.; Spuckler, C. M.

1992-01-01

The index of refraction can considerably influence the temperature distribution and radiative heat flow in semitransparent materials such as some ceramics. For external radiant heating, the refractive index influences the amount of energy transmitted into the interior of the material. Emission within a material depends on the square of its refractive index, and hence this emission can be many times that for a biackbody radiating into a vacuum. Since radiation exiting through an interface into a vacuum cannot exceed that of a blackbody, there is extensive reflection at the internal surface of an interface, mostly by total internal reflection. This redistributes energy within the layer and tends to make its temperature distribution more uniform. The purpose of the present analysis is to show that, for radiative equilibrium in a gray layer with diffuse interfaces, the temperature distribution and radiative heat flux for any index of refraction can be obtained very simply from the results for an index of refraction of unity. For the situation studied here, the layer is subjected to external radiative heating incident on each of its surfaces. The material emits, absorbs, and isotropically scatters radiation. For simplicity the index of refraction is unity in the medium surrounding the layer. The surfaces of the layer are assumed diffuse. This is probably a reasonable approximation for a ceramic layer that has not been polished. When transmitted radiation or radiation emitted from the interior reaches the inner surface of an interface, the radiation is diffused and some of it thereby placed into angular directions for which there is total internal reflection. This provides a trapping effect for retaining energy within the layer and tends to equalize its temperature distribution. An analysis of temperature distributions in absorbing-emitting layers, including index of refraction effects, was developed by Gardon (1958) to predict cooling and heat treating of glass plates. The interfaces were optically smooth; the resulting specular reflections were computed from the Fresnel reflection laws. This provides a somewhat different behavior than for diffuse interfaces. A similar application was for heating that occurs in a window of a re-entry vehicle (Fowle et al., 1969). A number of recent papers (Rokhsaz and Dougherty, 1989; Ping and Lallemand, 1989; Crosbie and Shieh, 1990) further examined the effects of Fresnel boundary reflections and nonunity refractive index. Other examples of analyses of both steady and transient heat transfer to single or multiple plane layers (Amlin and Korpela, 1979; Tarshis et al., 1969) have used diffuse assumptions at the interfaces as in the present study

Stereodynamics in state-resolved scattering at the gas–liquid interface

PubMed Central

Perkins, Bradford G.; Nesbitt, David J.

2008-01-01

Stereodynamics at the gas–liquid interface provides insight into the important physical interactions that directly influence heterogeneous chemistry at the surface and within the bulk liquid. We investigate molecular beam scattering of CO2 from a liquid perfluoropolyether (PFPE) surface in vacuum [incident energy Einc = 10.6(8) kcal/mol, incident angle θinc = 60°] to specifically reveal rotational angular-momentum directions for scattered molecules. Experimentally, internal quantum state populations and MJ distributions are probed by high-resolution polarization-modulated infrared laser spectroscopy. Analysis of J-state populations reveals dual-channel scattering dynamics characterized by a two-temperature Boltzmann distribution for trapping–desorption and impulsive scattering. In addition, molecular dynamics simulations of CO2 + fluorinated self-assembled monolayers have been used to model CO2 + PFPE dynamics. Experimental results and molecular dynamics simulations reveal highly oriented CO2 distributions that preferentially scatter with “top spin” as a strongly increasing function of J state. PMID:18678907

Determination of oligomeric chain length distributions at surfaces using ToF-SIMS: segregation effects and polymer properties

NASA Astrophysics Data System (ADS)

Gardella, Joseph A.; Mahoney, Christine M.

2004-06-01

While many XPS and SIMS studies of polymers have detected and quantified segregation of low surface energy blocks or components in copolymers and polymer blends [D. Briggs, in: D.R. Clarke, S. Suresh, I.M. Ward (Eds.), Surface Analysis of Polymers by XPS and Static SIMS, Cambridge University Press, Cambridge, 1998 (Chapter 5).], this paper reports ToF-SIMS studies of direct measurement of the segment length distribution at the surface of siloxane copolymers. These data allow insight into the segregation of particular portions of the oligomeric distribution; specifically, in this study, longer PDMS oligomers segregated at the expense of shorter PDMS chains. We have reported XPS analysis of competitive segregation effects for short PDMS chains [Macromolecules 35 (13) (2002) 5256]. In this study, a series of poly(ureaurethane)-poly(dimethylsiloxane) (PUU-PDMS) copolymers have been synthesized containing varying ratios of G-3 and G-9 (G- X describes the average segment length of the PDMS added), while maintaining a constant overall siloxane weight percentage (10, 30, and 60%). These copolymers were utilized as model systems to study the preferential segregation of certain siloxane segment lengths to the surface over others. ToF-SIMS analysis of PUU-PDMS copolymers has yielded high-mass range copolymer fragmentation patterns containing intact PDMS segments. For the first time, this information is utilized to determine PDMS segment length distributions at the copolymer surface as compared to the bulk. The results show that longer siloxane segment lengths are preferentially segregating to the surface over shorter chain lengths. These results also show the importance of ToF-SIMS and mass spectrometry in the development of new materials containing low molecular weight amino-propyl-terminated siloxanes.