Refraction-reflection of electrons at lateral metallic interfaces

NASA Astrophysics Data System (ADS)

Kher-Elden, M. A.; El-Fattah, Z. M. Abd; Yassin, O.; El-Okr, M. M.

2017-11-01

Electron boundary element method (EBEM) has been employed to simulate electron refraction at the lateral interface between two homogenous metals featuring surface states characterized by isotropic constant energy surfaces. A decent agreement was achieved between the real-space EBEM simulations and the wave-space analysis obtained from electron plane wave expansion (EPWE) method. Calculations were performed for three different electron energies, being -0.05, -0.15, and -0.25 eV, where the reference energy is set to -0.4 eV, i.e., the band minimum of the Cu(111) surface state. For an interface separating two metals with the same effective mass (0.41 me) and a potential difference of 0.2 eV, we demonstrate that electrons with the first two energies exhibit refraction at the interface, following the Snell's law, and total internal reflections occur beyond energy-dependent critical angles, whereas for the third electron energy, a total internal reflection occurs at all incident angles. These findings were used to simulate optical elements such as convex lenses and possible guiding through perfect electron mirrors, in contrast to Bragg-based guiding. Given the varieties of possible means of manipulating the dispersion parameters via surface adsorbates and thin-film growth, the degree of electron refraction-reflection at metallic interfaces could be precisely tuned.

Converged three-dimensional quantum mechanical reaction probabilities for the F + H2 reaction on a potential energy surface with realistic entrance and exit channels and comparisons to results for three other surfaces

NASA Technical Reports Server (NTRS)

Lynch, Gillian C.; Halvick, Philippe; Zhao, Meishan; Truhlar, Donald G.; Yu, Chin-Hui; Kouri, Donald J.; Schwenke, David W.

1991-01-01

Accurate three-dimensional quantum mechanical reaction probabilities are presented for the reaction F + H2 yields HF + H on the new global potential energy surface 5SEC for total angular momentum J = 0 over a range of translational energies from 0.15 to 4.6 kcal/mol. It is found that the v-prime = 3 HF vibrational product state has a threshold as low as for v-prime = 2.

A theoretical study for mechanical contact between carbon nanotubes

NASA Astrophysics Data System (ADS)

Takagi, Yoshiteru; Uda, Tsuyoshi; Ohno, Takahisa

2005-03-01

We have theoretically investigated motions of single-walled carbon nanotubes (SWNTs) which are mounted on a flat substrate layer of SWNTs by tight-binding molecular dynamics simulations. One of the most interesting motions is the conversion of force and torque, where the force and torque acting initially on the mounted tube finally results in the lateral motion and rolling of the supporting tubes in the substrate. This motion is well understood in terms of the total energy surface of the SWNT/SWNT system. It is suggested that an undulation of the total energy surface plays a role as an atomic-scale gear tooth in the field of nanomechanics, in spite of the atomically smooth surface of SWNT.

Synoptic, Global Mhd Model For The Solar Corona

NASA Astrophysics Data System (ADS)

Cohen, Ofer; Sokolov, I. V.; Roussev, I. I.; Gombosi, T. I.

2007-05-01

The common techniques for mimic the solar corona heating and the solar wind acceleration in global MHD models are as follow. 1) Additional terms in the momentum and energy equations derived from the WKB approximation for the Alfv’en wave turbulence; 2) some empirical heat source in the energy equation; 3) a non-uniform distribution of the polytropic index, γ, used in the energy equation. In our model, we choose the latter approach. However, in order to get a more realistic distribution of γ, we use the empirical Wang-Sheeley-Arge (WSA) model to constrain the MHD solution. The WSA model provides the distribution of the asymptotic solar wind speed from the potential field approximation; therefore it also provides the distribution of the kinetic energy. Assuming that far from the Sun the total energy is dominated by the energy of the bulk motion and assuming the conservation of the Bernoulli integral, we can trace the total energy along a magnetic field line to the solar surface. On the surface the gravity is known and the kinetic energy is negligible. Therefore, we can get the surface distribution of γ as a function of the final speed originating from this point. By interpolation γ to spherically uniform value on the source surface, we use this spatial distribution of γ in the energy equation to obtain a self-consistent, steady state MHD solution for the solar corona. We present the model result for different Carrington Rotations.

Determination of the mean solid-liquid interface energy of pivalic acid

NASA Technical Reports Server (NTRS)

Singh, N. B.; Gliksman, M. E.

1989-01-01

A high-confidence solid-liquid interfacial energy is determined for an anisotropic material. A coaxial composite having a cylindrical specimen chamber geometry provides a thermal gradient with an axial heating wire. The surface energy is derived from measurements of grain boundary groove shapes. Applying this method to pivalic acid, a surface energy of 2.84 erg/sq cm was determined with a total systematic and random error less than 10 percent. The value of interfacial energy corresponds to 24 percent of the latent heat of fusion per molecule.

Streptococcus mutans adhesion on nickel titanium (NiTi) and copper-NiTi archwires: A comparative prospective clinical study.

PubMed

Abraham, Kirubaharan S; Jagdish, Nithya; Kailasam, Vignesh; Padmanabhan, Sridevi

2017-05-01

To compare the adhesion of Streptococcus mutans to nickel titanium (NiTi) and copper-NiTi (Cu-NiTi) archwires and to correlate the adhesion to surface characteristics (surface free energy and surface roughness) of these wires. A total of 16 patients undergoing orthodontic treatment with preadjusted edgewise appliances were included in the study. 0.016" and 0.016" × 0.022" NiTi and Cu-NiTi archwires in as-received condition and after 4 weeks of intraoral use were studied for S mutans adhesion using real-time polymerase chain reaction. Surface roughness and surface free energy were studied by three-dimensional surface profilometry and dynamic contact angle analysis, respectively. S mutans adhesion was more in Cu-NiTi archwires. These wires exhibited rougher surface and higher surface free energy when compared to NiTi archwires. S mutans adhesion, surface roughness, and surface free energy were greater in Cu-NiTi than NiTi archwires. Surface roughness and surface free energy increased after 4 weeks of intraoral exposure for all of the archwires studied. A predominantly negative correlation was seen between the cycle threshold value of adherent bacteria and surface characteristics.

Quantitative assessment of interfacial interactions with rough membrane surface and its implications for membrane selection and fabrication in a MBR.

PubMed

Chen, Jianrong; Mei, Rongwu; Shen, Liguo; Ding, Linxian; He, Yiming; Lin, Hongjun; Hong, Huachang

2015-03-01

The interfacial interactions between a foulant particle and rough membrane surface in a submerged membrane bioreactor (MBR) were quantitatively assessed by using a new-developed method. It was found that the profile of total interaction versus separation distance was complicated. There were an energy barrier and two negative energy ranges in the profile. Further analysis showed that roughness scale significantly affected the strength and properties of interfacial interactions. It was revealed that there existed a critical range of roughness scale within which the total energy in the separation distance ranged from 0 to several nanometers was continually repulsive. Decrease in foulant size would increase the strength of specific interaction energy, but did not change the existence of a critical roughness scale range. These findings suggested the possibility to "tailor" membrane surface morphology for membrane fouling mitigation, and thus gave significant implications for membrane selection and fabrication in MBRs. Copyright © 2014 Elsevier Ltd. All rights reserved.

Surface Fractal Analysis for Estimating the Fracture Energy Absorption of Nanoparticle Reinforced Composites

PubMed Central

Pramanik, Brahmananda; Tadepalli, Tezeswi; Mantena, P. Raju

2012-01-01

In this study, the fractal dimensions of failure surfaces of vinyl ester based nanocomposites are estimated using two classical methods, Vertical Section Method (VSM) and Slit Island Method (SIM), based on the processing of 3D digital microscopic images. Self-affine fractal geometry has been observed in the experimentally obtained failure surfaces of graphite platelet reinforced nanocomposites subjected to quasi-static uniaxial tensile and low velocity punch-shear loading. Fracture energy and fracture toughness are estimated analytically from the surface fractal dimensionality. Sensitivity studies show an exponential dependency of fracture energy and fracture toughness on the fractal dimensionality. Contribution of fracture energy to the total energy absorption of these nanoparticle reinforced composites is demonstrated. For the graphite platelet reinforced nanocomposites investigated, surface fractal analysis has depicted the probable ductile or brittle fracture propagation mechanism, depending upon the rate of loading. PMID:28817017

Lighting Condition Analysis for Mars Moon Phobos

NASA Technical Reports Server (NTRS)

Li, Zu Qun; Crues, Edwin Z.; Bielski, Paul; De Carufel, Guy

2016-01-01

A manned mission to Phobos may be an important precursor and catalyst for the human exploration of Mars, as it will fully demonstrate the technologies for a successful Mars mission. A comprehensive understanding of Phobos' environment such as lighting condition and gravitational acceleration are essential to the mission success. The lighting condition is one of many critical factors for landing zone selection, vehicle power subsystem design, and surface mobility vehicle path planning. Due to the orbital characteristic of Phobos, the lighting condition will change dramatically from one Martian season to another. This study uses high fidelity computer simulation to investigate the lighting conditions, specifically the solar radiation flux over the surface, on Phobos. Ephemeris data from the Jet Propulsion Laboratory (JPL) DE405 model was used to model the state of the Sun, the Earth, and Mars. An occultation model was developed to simulate Phobos' self-shadowing and its solar eclipses by Mars. The propagated Phobos' state was compared with data from JPL's Horizon system to ensure the accuracy of the result. Results for Phobos lighting condition over one Martian year are presented in this paper, which include length of solar eclipse, average solar radiation intensity, surface exposure time, total maximum solar energy, and total surface solar energy (constrained by incident angle). The results show that Phobos' solar eclipse time changes throughout the Martian year with the maximum eclipse time occurring during the Martian spring and fall equinox and no solar eclipse during the Martian summer and winter solstice. Solar radiation intensity is close to minimum at the summer solstice and close to maximum at the winter solstice. Total surface exposure time is longer near the north pole and around the anti- Mars point. Total maximum solar energy is larger around the anti-Mars point. Total surface solar energy is higher around the anti-Mars point near the equator. The results from this study and others like it will be important in determining landing site selection, vehicle system design and mission operations for the human exploration of Phobos and subsequently Mars.

Positrons in surface physics

NASA Astrophysics Data System (ADS)

Hugenschmidt, Christoph

2016-12-01

Within the last decade powerful methods have been developed to study surfaces using bright low-energy positron beams. These novel analysis tools exploit the unique properties of positron interaction with surfaces, which comprise the absence of exchange interaction, repulsive crystal potential and positron trapping in delocalized surface states at low energies. By applying reflection high-energy positron diffraction (RHEPD) one can benefit from the phenomenon of total reflection below a critical angle that is not present in electron surface diffraction. Therefore, RHEPD allows the determination of the atom positions of (reconstructed) surfaces with outstanding accuracy. The main advantages of positron annihilation induced Auger-electron spectroscopy (PAES) are the missing secondary electron background in the energy region of Auger-transitions and its topmost layer sensitivity for elemental analysis. In order to enable the investigation of the electron polarization at surfaces low-energy spin-polarized positrons are used to probe the outermost electrons of the surface. Furthermore, in fundamental research the preparation of well defined surfaces tailored for the production of bound leptonic systems plays an outstanding role. In this report, it is envisaged to cover both the fundamental aspects of positron surface interaction and the present status of surface studies using modern positron beam techniques.

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

Surface energy effect on nonlinear buckling and postbuckling behavior of functionally graded piezoelectric cylindrical nanoshells under lateral pressure

NASA Astrophysics Data System (ADS)

Fang, Xue-Qian; Zhu, Chang-Song; Liu, Jin-Xi; Zhao, Jing

2018-04-01

In this paper, the surface energy effect on the nonlinear buckling and postbuckling behavior of functionally graded piezoelectric (FGP) cylindrical nanoshells subjected to lateral pressure is studied based on the electro-elastic surface/interface theory together with von-Kármán-Donnell-type kinematics of nonlinearity. The total strain energy of the FGP nanoshell, including surface energy, is derived by considering the constitutive formulations of surface phase. The principle of minimum potential energy is utilized to establish the nonlinear governing differential equations, and the singular perturbation technique is employed to obtain the asymptotic solutions. Then, two sets of comparison are conducted to validate the present work, and some numerical examples are given to study the effects of surface parameters, power law index and aspect ratio on the buckling and postbuckling behavior of FGP nanoshells. The results show that the critical buckling load and postbuckling path of FGP nanoshell are significantly size-dependent.

Ions in water: Free energies, surface effects, and geometrical constraints

NASA Astrophysics Data System (ADS)

Herce, Henry David

In this work, we present our results for ion solvation in finite and infinite water clusters. Molecular Dynamic simulations are used to connect the fundamental macroscopic quantities such as free energy, internal energy and entropy with the underlying microscopic description. Molecular dynamics studies complement experimental results and lead to a deeper insight into the solvation and diffusion of ionic species. Beyond its intrinsic interest, the ion solvation problem has practical relevance because of its role as ideal model system with which to construct and test ion-water interaction potentials. The ionic charging free energy is a very sensitive probe for the treatment of electrostatics in any given simulation setting. In this work, we present methods to compute the ionic charging free energy in systems characterized by atomic charges, and higher-order multipoles, mainly dipoles and quadrupoles. The results of these methods under periodic boundary conditions and spherical boundary conditions are then compared. For the treatment of spherical boundary conditions, we introduce a generalization of Gauss' law that links the microscopic variables to the relevant thermodynamic quantities. Ionic solvation in finite clusters is a problem relevant for many areas of chemistry and biology, such as the gas-liquid interface of tropospheric aerosol particles, or the interphase between water and proteins, membranes, etc. Careful evaluations of the free energy, internal energy and entropy are used to address controversial or unresolved issues, related to the underlying physical cause of surface solvation, and the basic assumptions that go with it. Our main conclusions are the following: (i) The main cause of surface solvation of a single ion in a water cluster is both water and ion polarization, coupled to the charge and size of the ion. Interestingly, the total energy of the ion increases near the cluster surface, while the total energy of water decreases. Also, our analysis clearly shows that the cause of surface solvation is not the size of the total water dipole (unless this is too small). (ii) The entropic contribution is the same order of magnitude as the energetic contribution, and therefore cannot be neglected for quantitative results. (iii) A pure energetic analysis can give a qualitative description of the ion position at room temperature. (iv) We have observed surface solvation of a large positive iodine-like ion in a polarizable water cluster, but not in a non-polarizable water cluster.

Small Au clusters on a defective MgO(1 0 0) surface

NASA Astrophysics Data System (ADS)

Barcaro, Giovanni; Fortunelli, Alessandro

2008-05-01

The lowest energy structures of small T]>rndm where rndm is a random number (Metropolis criterion), the new configuration is accepted, otherwise the old configuration is kept, and the process is iterated. For each size we performed 3-5 BH runs, each one composed of 20-25 Monte Carlo steps, using a value of 0.5 eV as kT in the Metropolis criterion. Previous experience [13-15] shows that this is sufficient to single out the global minimum for adsorbed clusters of this size, and that the BH approach is more efficient as a global optimization algorithm than other techniques such as simulated annealing [18]. The MgO support was described via an (Mg 12O 12) cluster embedded in an array of ±2.0 a.u. point charges and repulsive pseudopotentials on the positive charges in direct contact with the cluster (see Ref. [15] for more details on the method). The atoms of the oxide cluster and the point charges were located at the lattice positions of the MgO rock-salt bulk structure using the experimental lattice constant of 4.208 Å. At variance with the ), evaluated by subtracting the energy of the oxide surface and of the metal cluster, both frozen in their interacting configuration, from the value of the total energy of the system, and by taking the absolute value; (ii) the binding energy of the metal cluster (E), evaluated by subtracting the energy of the isolated metal atoms from the total energy of the metal cluster in its interacting configuration, and by taking the absolute value; (iii) the metal cluster distortion energy (E), which corresponds to the difference between the energy of the metal cluster in the configuration interacting with the surface minus the energy of the cluster in its lowest-energy gas-phase configuration (a positive quantity); (iv) the oxide distortion energy (ΔE), evaluated subtracting the energy of the relaxed isolated defected oxide from the energy of the isolated defected oxide in the interacting configuration; and (v) the total binding energy (E), which is the sum of the binding energy of the metal cluster, the adhesion energy and the oxide distortion energy (E=E+E-ΔE). Note that the total binding energy of gas-phase clusters in their global minima can be obtained by summing E+E.

Work-function calculations for a symmetrical total-charge-density profile at the metallic surface

NASA Astrophysics Data System (ADS)

Wojciechowski, K. F.; Sobańska-Nowotnik, M.

1983-07-01

It is shown that, if the total-charge-density profile nT(x) at the surface of jellium satisfies the Budd-Vannimenus constraint and also is a symmetrical function of x, relative to the ordinate axis, then the work-function variation versus the Wigner-Seitz radius rs does not depend on the form of nT(x). Also the simple linear-density profile is used to calculate the work function by application of the variational principle for the energy, including the first and second density-gradient corrections to the kinetic energy and the first gradient correction to the exchange and correlation energy. The results for the work function are in good agreement with the polycrystalline values for low-density metals.

Influence of application method on surface free-energy and bond strength of universal adhesive systems to enamel.

PubMed

Imai, Arisa; Takamizawa, Toshiki; Sai, Keiichi; Tsujimoto, Akimasa; Nojiri, Kie; Endo, Hajime; Barkmeier, Wayne W; Latta, Mark A; Miyazaki, Masashi

2017-10-01

The aim of the present study was to determine the influence of different adhesive application methods and etching modes on enamel bond effectiveness of universal adhesives using shear bond strength (SBS) testing and surface free-energy (SFE) measurements. The adhesives Scotchbond Universal, All-Bond Universal, Adhese Universal, and G-Premio Bond were used. Prepared bovine enamel specimens were divided into four groups, based on type of adhesive, and subjected to the following surface treatments: (i) total-etch mode with active application; (ii) total-etch mode with inactive application; (iii) self-etch mode with active application; and (iv) self-etch mode with inactive application. Bonded specimens were subjected to SBS testing. The SFE of the enamel surfaces with adhesive was measured after rinsing with acetone and water. The SBS values in total-etch mode were significantly higher than those in self-etch mode. In total-etch mode, significantly lower SBS values were observed with active application compared with inactive application; in contrast, in self-etch mode there were no significant differences in SBS between active and inactive applications. A reduction in total SFE was observed for active application compared with inactive application. The interaction between etching mode and application method was statistically significant, and the application method significantly affected enamel bond strength in total-etch mode. © 2017 Eur J Oral Sci.

Estimating the actual ET from a pecan farm using the OPEC energy-balance and Penman- Monteith methods

NASA Astrophysics Data System (ADS)

Debele, B.; Bawazir, S. A.

2006-12-01

Accurate estimation of ET from field crops/orchards is the basis for better irrigation water management. In areas like Mesilla Valley, NM, where water is scarce, it is even more important to precisely determine the crop ET. An OPEC energy balance system was run for 117 days (June 22 October 14, 2001) in a matured pecan farm at Mesilla Valley, NM. The actual evapotranspiration (ET) from pecan orchards was determined from the surface energy balance as a residual, having measured the net radiation, soil heat flux, and sensible heat components using the OPEC method. Since pecans are large trees, we have also examined the effect of including thermal energies stored in the air (Ga) and plant canopy (Gc), on top of the commonly used thermal energy stored in the soil (Gs), on surface energy balance, and hence ET. The results indicate that incorporating thermal energies stored in the air and canopy has a significant effect on total energy storage for shorter temporal resolutions, such as 30-minutes and an hour. Conversely, for longer temporal resolutions (e.g., diurnal and monthly averages), the effect of including thermal energies stored in the air and vegetation on total thermal energy storage is negligible. Our results also showed that the bulk of the total thermal energy storage (G = Gs + Ga + Gc) in the surface energy balance was stored in the soil (Gs). In addition, we have also determined the crop coefficient (Kc) of pecan by combining the actual ET obtained from the OPEC method and potential ET (ET0) calculated using weather data in the surrounding area. Our average pecan Kc values were comparable with the ones reported by other researchers using different methods. We conclude that the OPEC energy balance method can be used to calculate Kc values for pecan whereby farmers and extension agents use the calculated Kc values in combination with ET0 to determine the consumptive use of pecan trees.

Embodied energy comparison of surface water and groundwater supply options.

PubMed

Mo, Weiwei; Zhang, Qiong; Mihelcic, James R; Hokanson, David R

2011-11-01

The embodied energy associated with water provision comprises an important part of water management, and is important when considering sustainability. In this study, an input-output based hybrid analysis integrated with structural path analysis was used to develop an embodied energy model. The model was applied to a groundwater supply system (Kalamazoo, Michigan) and a surface water supply system (Tampa, Florida). The two systems evaluated have comparable total energy embodiments based on unit water production. However, the onsite energy use of the groundwater supply system is approximately 27% greater than the surface water supply system. This was primarily due to more extensive pumping requirements. On the other hand, the groundwater system uses approximately 31% less indirect energy than the surface water system, mainly because of fewer chemicals used for treatment. The results from this and other studies were also compiled to provide a relative comparison of embodied energy for major water supply options. Copyright © 2011 Elsevier Ltd. All rights reserved.

Partitioning of Electromagnetic Energy Inputs to the Thermosphere during Geomagnetic Disturbances

DTIC Science & Technology

2012-06-01

boundary of a local flux tube volume is an equipotential . Figure 4 contains maps of Poynting flux normal to a 500 km altitude surface and maps of height...as a cell quantity throughout its computational volume, we are able to generate maps of the Poynting flux, ⃗ ⃗⃗⃗⃗⃗⃗ , on altitude surfaces at...the top of the thermosphere. We used separate modules to integrate the Poynting flux over this surface to compute the total electromagnetic energy

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.

Inelastic scattering of electrons at real metal surfaces

NASA Astrophysics Data System (ADS)

Ding, Z.-J.

1997-04-01

A theory is presented to calculate the electron inelastic scattering cross section for a moving electron near the surface region at an arbitrary takeoff angle. The theory is based on using a bulk plasmon-pole approximation to derive the numerically computable expression of the electron self-energy in the random-phase approximation for a surface system, through the use of experimental optical constants. It is shown that the wave-vector-dependent surface dielectric function satisfies the surface sum rules in this scheme. The theory provides a detailed knowledge of electron self-energy depending on the kinetic energy, distance from surface, and velocity vector of an electron moving in any metal of a known dielectric constant, accommodating the formulation to practical situation in surface electron spectroscopies. Numerical computations of the energy-loss cross section have been made for Si and Au. The contribution to the total differential scattering cross section from each component is analyzed. The depth dependence informs us in detail how the bulk excitation mode changes to a surface excitation mode with an electron approaching the surface from the interior of a medium.

Nanoscale Phase Stability Reversal During the Nucleation and Growth of Titanium Oxide Minerals

NASA Astrophysics Data System (ADS)

Hummmer, D. R.; Heaney, P. J.; Kubicki, J. D.; Kent, P. R.; Post, J. E.

2008-12-01

Fine-grained titanium oxide minerals are important in soils, where they affect a variety of geochemical processes. They are also industrially important as catalysts, pigments, food additives, and dielectrics. Recent research has indicated an apparent reversal of thermodynamic stability between TiO2 phases at the nanoscale thought to be caused by an increased contribution of surface energy to the total free energy. Time-resolved X-ray diffraction (XRD) experiments in which titanium oxides crystallize from aqueous TiCl4 solutions confirm that anatase, a metastable phase, is always the first phase to nucleate under our range of initial conditions. Rutile peaks are observed only minutes after the first appearance of anatase, after which anatase abundance slowly decreases while rutile continues to form. Whole pattern refinement of diffraction data reveals that lattice constants of both phases increase throughout the crystallization process. In addition, transmission electron microscope (TEM) observations and kinetic modeling indicate that anatase does not undergo a solid-state transformation to the rutile structure as once thought. Instead, anatase appears to re-dissolve and then feed the growth of already nucleated rutile nanocrystals. Density functional theory (DFT) calculations were employed to model 1, 2, and 3 nm particles of both mineral phases. The total surface energies calculated from these models did yield lower values for anatase than for rutile by 8-13 kJ/mol depending on particle size, indicating that surface free energy is sufficient to account for stability reversal. However, these whole-particle surface energies were much higher than the sum of energies of each particle's constituent crystallographic surfaces. We attribute the excess energy to defects associated with the edges and corners of nanoparticles, which are not present on a 2-D periodic surface. This previously unreported edge and corner energy may play a dominant role in the stability reversal of nanocrystalline titanium oxides, as well as other mineral systems susceptible to reversals in phase stability at the nanoscale.

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.

Optical properties and light irradiance of monolithic zirconia at variable thicknesses.

PubMed

Sulaiman, Taiseer A; Abdulmajeed, Aous A; Donovan, Terrence E; Ritter, André V; Vallittu, Pekka K; Närhi, Timo O; Lassila, Lippo V

2015-10-01

The aims of this study were to: (1) estimate the effect of polishing on the surface gloss of monolithic zirconia, (2) measure and compare the translucency of monolithic zirconia at variable thicknesses, and (3) determine the effect of zirconia thickness on irradiance and total irradiant energy. Four monolithic partially stabilized zirconia (PSZ) brands; Prettau® (PRT, Zirkonzahn), Bruxzir® (BRX, Glidewell), Zenostar® (ZEN, Wieland), Katana® (KAT, Noritake), and one fully stabilized zirconia (FSZ); Prettau Anterior® (PRTA, Zirkonzahn) were used to fabricate specimens (n=5/subgroup) with different thicknesses (0.5, 0.7, 1.0, 1.2, 1.5, and 2.0mm). Zirconia core material ICE® Zircon (ICE, Zirkonzahn) was used as a control. Surface gloss and translucency were evaluated using a reflection spectrophotometer. Irradiance and total irradiant energy transmitted through each specimen was quantified using MARC® Resin Calibrator. All specimens were then subjected to a standardized polishing method and the surface gloss, translucency, irradiance, and total irradiant energy measurements were repeated. Statistical analysis was performed using two-way ANOVA and post-hoc Tukey's tests (p<0.05). Surface gloss was significantly affected by polishing (p<0.05), regardless of brand and thickness. Translucency values ranged from 5.65 to 20.40 before polishing and 5.10 to 19.95 after polishing. The ranking from least to highest translucent (after polish) was: BRX=ICE=PRT

Cherenkov imaging for Total Skin Electron Therapy (TSET)

NASA Astrophysics Data System (ADS)

Xie, Yunhe; Petroccia, Heather; Maity, Amit; Miao, Tianshun; Zhu, Yihua; Bruza, Petr; Pogue, Brian W.; Andreozzi, Jacqueline M.; Plastaras, John P.; Dong, Lei; Zhu, Timothy C.

2018-03-01

Total Skin Electron Therapy (TSET) utilizes high-energy electrons to treat cancers on the entire body surface. The otherwise invisible radiation beam can be observed via the optical Cherenkov photons emitted from interaction between the high-energy electron beam and tissue. Using a specialized camera-system, the Cherenkov emission can thus be used to evaluate the dose uniformity on the surface of the patient in real-time. Each patient was also monitored during TSET via in-vivo detectors (IVD) in nine locations. Patients undergoing TSET in various conditions (whole body and half body) were imaged and analyzed, and the viability of the system to provide clinical feedback was established.

Universal binding energy relation for cleaved and structurally relaxed surfaces.

PubMed

Srirangarajan, Aarti; Datta, Aditi; Gandi, Appala Naidu; Ramamurty, U; Waghmare, U V

2014-02-05

The universal binding energy relation (UBER), derived earlier to describe the cohesion between two rigid atomic planes, does not accurately capture the cohesive properties when the cleaved surfaces are allowed to relax. We suggest a modified functional form of UBER that is analytical and at the same time accurately models the properties of surfaces relaxed during cleavage. We demonstrate the generality as well as the validity of this modified UBER through first-principles density functional theory calculations of cleavage in a number of crystal systems. Our results show that the total energies of all the relaxed surfaces lie on a single (universal) energy surface, that is given by the proposed functional form which contains an additional length-scale associated with structural relaxation. This functional form could be used in modelling the cohesive zones in crack growth simulation studies. We find that the cohesive law (stress-displacement relation) differs significantly in the case where cracked surfaces are allowed to relax, with lower peak stresses occurring at higher displacements.

The fcc - bcc structural transition: I. A band theoretical study for Li, K, Rb, Ca, Sr, and the transition metals Ti and V

NASA Astrophysics Data System (ADS)

Sliwko, V. L.; Mohn, P.; Schwarz, K.; Blaha, P.

1996-02-01

Employing a high-precision band structure method (FP LAPW - full potential linearized augmented plane wave) we calculate the total energy variation along the tetragonal distortion path connecting the body centred cubic (bcc) and the face centred cubic (fcc) structures. The total energy along this Bain transformation is calculated, varying c/a and volume, providing a first-principles energy surface which has two minima as a function of c/a. These are shallow and occur for the sp metals at the two cubic structures, while Ti (V) has a minimum at fcc (bcc) but a saddle point (i.e. a minimum in volume and a maximum with respect to c/a) at the other cubic structure. These features can be analysed in terms of an interplay between the Madelung contribution and the band energies. Our total energy results allow us to calculate the elastic constants 0953-8984/8/7/006/img1 and 0953-8984/8/7/006/img2 and to study the influence of pressure on the phase stability. These energy surfaces will be used in part II of this paper to investigate finite-temperature effects by mapping them to a Landau - Ginzburg expansion.

The balance of kinetic and total energy simulated by the OSU two-level atmospheric general circulation model for January and July

NASA Technical Reports Server (NTRS)

Wang, J.-T.; Gates, W. L.; Kim, J.-W.

1984-01-01

A three-year simulation which prescribes seasonally varying solar radiation and sea surface temperature is the basis of the present study of the horizontal structure of the balances of kinetic and total energy simulated by Oregon State University's two-level atmospheric general circulation model. Mechanisms responsible for the local energy changes are identified, and the energy balance requirement's fulfilment is examined. In January, the vertical integral of the total energy shows large amounts of external heating over the North Pacific and Atlantic, together with cooling over most of the land area of the Northern Hemisphere. In July, an overall seasonal reversal is found. Both seasons are also characterized by strong energy flux divergence in the tropics, in association with the poleward transport of heat and momentum.

Decomposing Shortwave Top-of-Atmosphere Radiative Flux Variability in Terms of Surface and Atmospheric Contributions Using CERES Observations

NASA Astrophysics Data System (ADS)

Loeb, N. G.; Wong, T.; Wang, H.

2017-12-01

Earth's climate is determined by the exchange of radiant energy between the Sun, Earth and space. The absorbed solar radiation (ASR) fuels the climate system, providing the energy required for atmospheric and oceanic motions, while the system cools by emitting outgoing longwave (LW) radiation to space. A central objective of the Clouds and the Earth's Radiant Energy System (CERES) is to produce a long-term global climate data record of Earth's radiation budget along with the associated atmospheric and surface properties that influence it. CERES data products utilize a number of data sources, including broadband radiometers measuring incoming and reflected solar radiation and OLR, polar orbiting and geostationary spectral imagers, meteorological, aerosol and ozone assimilation data, and snow/sea-ice maps based on microwave radiometer data. Here we use simple diagnostic model of Earth's albedo and CERES Energy Balanced and Filled (EBAF) Ed4.0 data for March 2000-February 2016 to quantify interannual variations in SW TOA flux associated with surface albedo and atmospheric reflectance and transmittance variations. Surface albedo variations account for <0.5% of the total SW TOA flux variance over the tropics and 4% globally. Variations in atmospheric reflectance and transmittance account for virtually all of the total SW TOA flux variance over the tropics and only 81% globally. The remaining 15% of the global SW TOA flux variance is explained by the co-variance of surface albedo and atmospheric reflectance/transmittance. Equatorward of 60-degree latitude, the atmospheric contribution exceeds that of the surface by at least an order-of-magnitude. In contrast, the surface and atmospheric variations contribute equally poleward of 60S and surface variations account for twice as much as the atmosphere poleward of 60N. However, as much as 40% of the total SW TOA flux variance poleward of 60N is explained by the covariance of surface albedo and atmospheric reflectance/transmittance, highlighting the tight coupling between sea-ice concentration and cloud properties over the Arctic Ocean.

Regulations of irrigation on regional climate in the Heihe watershed, China, and its implications to water budget

NASA Astrophysics Data System (ADS)

Zhang, X.

2015-12-01

In the arid area, such as the Heihe watershed in Northwest China, agriculture is heavily dependent on the irrigation. Irrigation suggests human-induced hydro process, which modifies the local climate and water budget. In this study, we simulated the irrigation-induced changes in surface energy/moisture budgets and modifications on regional climate, using the WRF-NoahMP modle with an irrigation scheme. The irrigation scheme was implemented following the roles that soil moisture is assigned a saturated value once the mean soil moisture of all root layers is lower than 70% of fileld capacity. Across the growth season refering from May to September, the simulated mean irrigation amount of the 1181 cropland gridcells is ~900 mm, wihch is close to the field measurments of around 1000 mm. Such an irrigation largely modified the surface energy budget. Due to irrigation, the surface net solar radiation increased by ~76.7 MJ (~11 Wm-2) accouting for ~2.3%, surface latent and senbile heat flux increased by 97.7 Wm-2 and decreased by ~79.7 Wm-2 respectively; and local daily mean surface air temperature was thereby cooling by ~1.1°C. Corresponding to the surface energy changes, wind and circulation were also modified and regional water budget is therefore regulated. The total rainfall in the irrigation area increased due to more moisture from surface. However, the increased rainfall is only ~6.5mm (accounting for ~5% of background rainfall) which is much less than the increased evaporation of ~521.5mm from surface. The ~515mm of water accounting for 57% of total irrigation was transported outward by wind. The other ~385 mm accounting for 43% of total irrigation was transformed to be runoff and soil water. These results suggest that in the Heihe watershed irrigation largely modify local energy budget and cooling surface. This study also implicate that the existing irrigation may waste a large number of water. It is thereby valuable to develope effective irrigation scheme to save water resources.

An optimized surface plasmon photovoltaic structure using energy transfer between discrete nano-particles.

PubMed

Lin, Albert; Fu, Sze-Ming; Chung, Yen-Kai; Lai, Shih-Yun; Tseng, Chi-Wei

2013-01-14

Surface plasmon enhancement has been proposed as a way to achieve higher absorption for thin-film photovoltaics, where surface plasmon polariton(SPP) and localized surface plasmon (LSP) are shown to provide dense near field and far field light scattering. Here it is shown that controlled far-field light scattering can be achieved using successive coupling between surface plasmonic (SP) nano-particles. Through genetic algorithm (GA) optimization, energy transfer between discrete nano-particles (ETDNP) is identified, which enhances solar cell efficiency. The optimized energy transfer structure acts like lumped-element transmission line and can properly alter the direction of photon flow. Increased in-plane component of wavevector is thus achieved and photon path length is extended. In addition, Wood-Rayleigh anomaly, at which transmission minimum occurs, is avoided through GA optimization. Optimized energy transfer structure provides 46.95% improvement over baseline planar cell. It achieves larger angular scattering capability compared to conventional surface plasmon polariton back reflector structure and index-guided structure due to SP energy transfer through mode coupling. Via SP mediated energy transfer, an alternative way to control the light flow inside thin-film is proposed, which can be more efficient than conventional index-guided mode using total internal reflection (TIR).

Ultralow energy ion beam surface modification of low density polyethylene.

PubMed

Shenton, Martyn J; Bradley, James W; van den Berg, Jaap A; Armour, David G; Stevens, Gary C

2005-12-01

Ultralow energy Ar+ and O+ ion beam irradiation of low density polyethylene has been carried out under controlled dose and monoenergetic conditions. XPS of Ar+-treated surfaces exposed to ambient atmosphere show that the bombardment of 50 eV Ar+ ions at a total dose of 10(16) cm(-2) gives rise to very reactive surfaces with oxygen incorporation at about 50% of the species present in the upper surface layer. Using pure O+ beam irradiation, comparatively low O incorporation is achieved without exposure to atmosphere (approximately 13% O in the upper surface). However, if the surface is activated by Ar+ pretreatment, then large oxygen contents can be achieved under subsequent O+ irradiation (up to 48% O). The results show that for very low energy (20 eV) oxygen ions there is a dose threshold of about 5 x 10(15) cm(-2) before surface oxygen incorporation is observed. It appears that, for both Ar+ and O+ ions in this regime, the degree of surface modification is only very weakly dependent on the ion energy. The results suggest that in the nonequilibrium plasma treatment of polymers, where the ion flux is typically 10(18) m(-2) s(-1), low energy ions (<50 eV) may be responsible for surface chemical modification.

Surface treatment of polypropylene (PP) film by 50 Hz dielectric barrier discharge produced in air and argon/air mixture at atmospheric pressure

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

Joshi, Ujjwal Man, E-mail: umjoshi@gmail.com; Subedi, Deepak Prasad, E-mail: deepaksubedi2001@yahoo.com

Thin films of polypropylene (PP) are treated for improving hydrophilicity using non-thermal plasma generated by 50 Hz line frequency dielectric barrier discharge produced in air and argon/air mixture at atmospheric pressure. PP samples before and after the treatments are studied using contact angle measurements, surface free energy calculations and scanning electron microscopy (SEM). Distilled water (H{sub 2}O), glycerol (C{sub 3}H{sub 8}O{sub 3}) and diiodomethane (CH{sub 2}I{sub 2}) are used as test liquids. The contact angle measurements between test liquids and PP samples are used to determine total surface free energy using sessile drop technique. PP films show a remarkable increase inmore » surface free energy after plasma treatment. SEM analysis of the plasma-treated PP films shows that plasma treatment introduces greater roughness on the surface leading to the increased surface free energy. Furthermore, it is found that introducing a small quantity of argon can enhance the surface treatment remarkably.« less

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.

High Resolution Ecosystem Structure, Biomass and Blue Carbon stocks in Mangrove Ecosystems- Methods and Applications of Lidar, radar Interferometry and High Resolution imagery

NASA Astrophysics Data System (ADS)

Lagomasino, D.; Fatoyinbo, T. E.; Lee, S. K.; Feliciano, E. A.; Simard, M.; Trettin, C.

2016-12-01

Earth's climate is determined by the exchange of radiant energy between the Sun, Earth and space. The absorbed solar radiation (ASR) fuels the climate system, providing the energy required for atmospheric and oceanic motions, while the system cools by emitting outgoing longwave (LW) radiation to space. A central objective of the Clouds and the Earth's Radiant Energy System (CERES) is to produce a long-term global climate data record of Earth's radiation budget along with the associated atmospheric and surface properties that influence it. CERES data products utilize a number of data sources, including broadband radiometers measuring incoming and reflected solar radiation and OLR, polar orbiting and geostationary spectral imagers, meteorological, aerosol and ozone assimilation data, and snow/sea-ice maps based on microwave radiometer data. Here we use simple diagnostic model of Earth's albedo and CERES Energy Balanced and Filled (EBAF) Ed4.0 data for March 2000-February 2016 to quantify interannual variations in SW TOA flux associated with surface albedo and atmospheric reflectance and transmittance variations. Surface albedo variations account for <0.5% of the total SW TOA flux variance over the tropics and 4% globally. Variations in atmospheric reflectance and transmittance account for virtually all of the total SW TOA flux variance over the tropics and only 81% globally. The remaining 15% of the global SW TOA flux variance is explained by the co-variance of surface albedo and atmospheric reflectance/transmittance. Equatorward of 60-degree latitude, the atmospheric contribution exceeds that of the surface by at least an order-of-magnitude. In contrast, the surface and atmospheric variations contribute equally poleward of 60S and surface variations account for twice as much as the atmosphere poleward of 60N. However, as much as 40% of the total SW TOA flux variance poleward of 60N is explained by the covariance of surface albedo and atmospheric reflectance/transmittance, highlighting the tight coupling between sea-ice concentration and cloud properties over the Arctic Ocean.

A spatial-temporal method for assessing the energy balance dynamics of partially sealed surfaces.

NASA Astrophysics Data System (ADS)

Pipkins, Kyle; Kleinschmit, Birgit; Wessolek, Gerd

2017-04-01

The effects of different types of sealed surfaces on the surface energy balance have been well-studied in the past. However, these field studies typically aggregate these surfaces into continuous units. The proposed method seeks to disaggregate such surfaces into paving and seam areas using spatial methods, and to consider the temperature dynamics under wet and dry conditions between these two components. This experimental work is undertaken using a thermal camera to record a time series of images over two lysimeters with differing levels of surface sealing. The images are subsequently decomposed into component materials using object-based image analysis and compared on the basis of both the surface materials as well as the spatial configuration of materials. Finally, a surface energy balance method is used to estimate evaporation rates from the surfaces, both separately for the different surface components as well as using the total surface mean. Results are validated using the output of the weighing lysimeter. Our findings will determine whether the explicitly spatial method is an improvement over the mean aggregate method.

Spectroscopic analysis of transition state energy levels - Bending-rotational spectrum and lifetime analysis of H3 quasibound states

NASA Technical Reports Server (NTRS)

Zhao, Meishan; Mladenovic, Mirjana; Truhlar, Donald G.; Schwenke, David W.; Sharafeddin, Omar

1989-01-01

Converged quantum mechanical calculations of scattering matrices and transition probabilities are reported for the reaction of H with H2 with total angular momentum 0, 1, and 4 as functions of total energy in the range 0.85-1.15 eV on an accurate potential energy surface. The resonance structure is illustrated with Argand diagrams. State-to-state reactive collision delay times and lifetimes are presented. For J = 0, 1, and 4, the lowest-energy H3 resonance is at total energies of 0.983, 0.985, and 1.01 eV, respectively, with lifetimes of about 16-17 fs. For J = 1 and 4 there is a higher-energy resonance at 1.10-1.11 eV. For J = 1 the lifetime is about 4 fs and for J = 4 it is about 1 fs.

Structure, bonding nature, and binding energy of alkanethiolate on As-rich GaAs (001) surface: a density functional theory study.

PubMed

Voznyy, Oleksandr; Dubowski, Jan J

2006-11-30

Chemisorption of alkanethiols on As-rich GaAs (001) surface under a low coverage condition was studied using first principles density functional calculations in a periodic supercell approach. The thiolate adsorption site, tilt angle and its direction are dictated by the high directionality of As dangling bond and sulfur 3p orbital participating in bonding and steric repulsion of the first three CH2 units from the surface. Small charge transfer between thiolate and surface, strong dependence of total energy on tilt angle, and a relatively short length of 2.28 A of the S-As bond indicate the highly covalent nature of the bonding. Calculated binding energy of 2.1 eV is consistent with the available experimental data.

Vibrational inelastic and charge transfer processes in H++H2 system: An ab initio study

NASA Astrophysics Data System (ADS)

Amaran, Saieswari; Kumar, Sanjay

2007-12-01

State-resolved differential cross sections, total and integral cross sections, average vibrational energy transfer, and the relative probabilities are computed for the H++H2 system using the newly obtained ab initio potential energy surfaces at the full CI/cc-pVQZ level of accuracy which allow for both the direct vibrational inelastic and the charge transfer processes. The quantum dynamics is treated within the vibrational close-coupling infinite-order-sudden approximation approach using the two ab initio quasidiabatic potential energy surfaces. The computed collision attributes for both the processes are compared with the available state-to-state scattering experiments at Ec.m.=20eV. The results are in overall good agreement with most of the observed scattering features such as rainbow positions, integral cross sections, and relative vibrational energy transfers. A comparison with the earlier theoretical study carried out on the semiempirical surfaces (diatomics in molecules) is also made to illustrate the reliability of the potential energy surfaces used in the present work.

Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

DOE PAGES

Safi, E.; Valles, G.; Lasa, A.; ...

2017-03-27

Beryllium (Be) has been chosen as the plasma-facing material for the main wall of ITER, the next generation fusion reactor. Identifying the key parameters that determine Be erosion under reactor relevant conditions is vital to predict the ITER plasma-facing component lifetime and viability. To date, a certain prediction of Be erosion, focusing on the effect of two such parameters, surface temperature and D surface content, has not been achieved. In this paper, we develop the first multi-scale KMC-MD modeling approach for Be to provide a more accurate database for its erosion, as well as investigating parameters that affect erosion. First,more » we calculate the complex relationship between surface temperature and D concentration precisely by simulating the time evolution of the system using an object kinetic Monte Carlo (OKMC) technique. These simulations provide a D surface concentration profile for any surface temperature and incoming D energy. We then describe how this profile can be implemented as a starting configuration in molecular dynamics (MD) simulations. We finally use MD simulations to investigate the effect of temperature (300–800 K) and impact energy (10–200 eV) on the erosion of Be due to D plasma irradiations. The results reveal a strong dependency of the D surface content on temperature. Increasing the surface temperature leads to a lower D concentration at the surface, because of the tendency of D atoms to avoid being accommodated in a vacancy, and de-trapping from impurity sites diffuse fast toward bulk. At the next step, total and molecular Be erosion yields due to D irradiations are analyzed using MD simulations. The results show a strong dependency of erosion yields on surface temperature and incoming ion energy. The total Be erosion yield increases with temperature for impact energies up to 100 eV. However, increasing temperature and impact energy results in a lower fraction of Be atoms being sputtered as BeD molecules due to the lower D surface concentrations at higher temperatures. Finally, these findings correlate well with different experiments performed at JET and PISCES-B devices.« less

Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

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

Safi, E.; Valles, G.; Lasa, A.

Beryllium (Be) has been chosen as the plasma-facing material for the main wall of ITER, the next generation fusion reactor. Identifying the key parameters that determine Be erosion under reactor relevant conditions is vital to predict the ITER plasma-facing component lifetime and viability. To date, a certain prediction of Be erosion, focusing on the effect of two such parameters, surface temperature and D surface content, has not been achieved. In this paper, we develop the first multi-scale KMC-MD modeling approach for Be to provide a more accurate database for its erosion, as well as investigating parameters that affect erosion. First,more » we calculate the complex relationship between surface temperature and D concentration precisely by simulating the time evolution of the system using an object kinetic Monte Carlo (OKMC) technique. These simulations provide a D surface concentration profile for any surface temperature and incoming D energy. We then describe how this profile can be implemented as a starting configuration in molecular dynamics (MD) simulations. We finally use MD simulations to investigate the effect of temperature (300–800 K) and impact energy (10–200 eV) on the erosion of Be due to D plasma irradiations. The results reveal a strong dependency of the D surface content on temperature. Increasing the surface temperature leads to a lower D concentration at the surface, because of the tendency of D atoms to avoid being accommodated in a vacancy, and de-trapping from impurity sites diffuse fast toward bulk. At the next step, total and molecular Be erosion yields due to D irradiations are analyzed using MD simulations. The results show a strong dependency of erosion yields on surface temperature and incoming ion energy. The total Be erosion yield increases with temperature for impact energies up to 100 eV. However, increasing temperature and impact energy results in a lower fraction of Be atoms being sputtered as BeD molecules due to the lower D surface concentrations at higher temperatures. Finally, these findings correlate well with different experiments performed at JET and PISCES-B devices.« less

Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

NASA Astrophysics Data System (ADS)

Safi, E.; Valles, G.; Lasa, A.; Nordlund, K.

2017-05-01

Beryllium (Be) has been chosen as the plasma-facing material for the main wall of ITER, the next generation fusion reactor. Identifying the key parameters that determine Be erosion under reactor relevant conditions is vital to predict the ITER plasma-facing component lifetime and viability. To date, a certain prediction of Be erosion, focusing on the effect of two such parameters, surface temperature and D surface content, has not been achieved. In this work, we develop the first multi-scale KMC-MD modeling approach for Be to provide a more accurate database for its erosion, as well as investigating parameters that affect erosion. First, we calculate the complex relationship between surface temperature and D concentration precisely by simulating the time evolution of the system using an object kinetic Monte Carlo (OKMC) technique. These simulations provide a D surface concentration profile for any surface temperature and incoming D energy. We then describe how this profile can be implemented as a starting configuration in molecular dynamics (MD) simulations. We finally use MD simulations to investigate the effect of temperature (300-800 K) and impact energy (10-200 eV) on the erosion of Be due to D plasma irradiations. The results reveal a strong dependency of the D surface content on temperature. Increasing the surface temperature leads to a lower D concentration at the surface, because of the tendency of D atoms to avoid being accommodated in a vacancy, and de-trapping from impurity sites diffuse fast toward bulk. At the next step, total and molecular Be erosion yields due to D irradiations are analyzed using MD simulations. The results show a strong dependency of erosion yields on surface temperature and incoming ion energy. The total Be erosion yield increases with temperature for impact energies up to 100 eV. However, increasing temperature and impact energy results in a lower fraction of Be atoms being sputtered as BeD molecules due to the lower D surface concentrations at higher temperatures. These findings correlate well with different experiments performed at JET and PISCES-B devices.

Accurate study on the quantum dynamics of the He + HeH(+) (X1Σ+) reaction on a new ab initio potential energy surface for the lowest 1(1)A' electronic singlet state.

PubMed

Xu, Wenwu; Zhang, Peiyu

2013-02-21

A time-dependent quantum wave packet method is used to investigate the dynamics of the He + HeH(+)(X(1)Σ(+)) reaction based on a new potential energy surface [Liang et al., J. Chem. Phys.2012, 136, 094307]. The coupled channel (CC) and centrifugal-sudden (CS) reaction probabilities as well as the total integral cross sections are calculated. A comparison of the results with and without Coriolis coupling revealed that the number of K states N(K) (K is the projection of the total angular momentum J on the body-fixed z axis) significantly influences the reaction threshold. The effective potential energy profiles of each N(K) for the He + HeH(+) reaction in a collinear geometry indicate that the barrier height gradually decreased with increased N(K). The calculated time evolution of CC and CS probability density distribution over the collision energy of 0.27-0.36 eV at total angular momentum J = 50 clearly suggests a lower reaction threshold of CC probabilities. The CC cross sections are larger than the CS results within the entire energy range, demonstrating that the Coriolis coupling effect can effectively promote the He + HeH(+) reaction.

Cohesion and coordination effects on transition metal surface energies

NASA Astrophysics Data System (ADS)

Ruvireta, Judit; Vega, Lorena; Viñes, Francesc

2017-10-01

Here we explore the accuracy of Stefan equation and broken-bond model semiempirical approaches to obtain surface energies on transition metals. Cohesive factors are accounted for either via the vaporization enthalpies, as proposed in Stefan equation, or via cohesive energies, as employed in the broken-bond model. Coordination effects are considered including the saturation degree, as suggested in Stefan equation, employing Coordination Numbers (CN), or as the ratio of broken bonds, according to the bond-cutting model, considering as well the square root dependency of the bond strength on CN. Further, generalized coordination numbers CN bar are contemplated as well, exploring a total number of 12 semiempirical formulations on the three most densely packed surfaces of 3d, 4d, and 5d Transition Metals (TMs) displaying face-centered cubic (fcc), body-centered cubic (bcc), or hexagonal close-packed (hcp) crystallographic structures. Estimates are compared to available experimental surface energies obtained extrapolated to zero temperature. Results reveal that Stefan formula cohesive and coordination dependencies are only qualitative suited, but unadvised for quantitative discussion, as surface energies are highly overestimated, favoring in addition the stability of under-coordinated surfaces. Broken-bond cohesion and coordination dependencies are a suited basis for quantitative comparison, where square-root dependencies on CN to account for bond weakening are sensibly worse. An analysis using Wulff shaped averaged surface energies suggests the employment of broken-bond model using CN to gain surface energies for TMs, likely applicable to other metals.

Development of unbonded and bonded areas in relation to Populus species wood characteristics in grinding

Treesearch

L.K. Lehtonen; J.H. Lehto; A.W. Rudie

2004-01-01

In terms of fibre development in mechanical pulping, most of the energy is spent on the creation of specific surface area. The total surface area created can be divided into two categories: surface area that adds to the unbonded area (optical properties) and surface area that adds to the bonded area (strength properties) of mechanical papers. This paper considers these...

Seventh BES (Basic Energy Sciences) catalysis and surface chemistry research conference

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

Not Available

1990-03-01

Research programs on catalysis and surface chemistry are presented. A total of fifty-seven topics are included. Areas of research include heterogeneous catalysis; catalysis in hydrogenation, desulfurization, gasification, and redox reactions; studies of surface properties and surface active sites; catalyst supports; chemical activation, deactivation; selectivity, chemical preparation; molecular structure studies; sorption and dissociation. Individual projects are processed separately for the data bases. (CBS)

Composition and stability of the condensate observed at the Viking Lander 2 site on Mars

NASA Astrophysics Data System (ADS)

Hart, H. M.; Jakosky, B. M.

1986-04-01

Surface energy balance and near-surface temperature data from the Viking Lander 2 site taken during the first winter that condensated were observed and analyzed to determine the relative stability of CO2 and H2O frosts. The CO2 frost stability is calculated with an equilibrium surface energy balance model, i.e., the total energy incident on a frost surface is compared with the blackbody energy emitted by the surface. The energy sources considered were IR emission from the atmosphere, sunlight, and the sensible heat flux from the atmosphere. H2O stability was examined as a function of buoyant diffusion and turbulent mixing processes which could remove saturated near-surface gases. The CO2 frost is found to be sufficiently unstable at the time the condensate was observed on the ground, so all CO2 ice deposited at night would boil away in a few hours of sunlight. CO2 ice would not form during a dust storm. Water frost would be stable during the condensate observations, since sublimation would occur at a rate below 1 micron/day. A stable winter thickness of 10 microns is projected for the water ice.

Composition and stability of the condensate observed at the Viking Lander 2 site on Mars

NASA Technical Reports Server (NTRS)

Hart, H. M.; Jakosky, B. M.

1986-01-01

Surface energy balance and near-surface temperature data from the Viking Lander 2 site taken during the first winter that condensated were observed and analyzed to determine the relative stability of CO2 and H2O frosts. The CO2 frost stability is calculated with an equilibrium surface energy balance model, i.e., the total energy incident on a frost surface is compared with the blackbody energy emitted by the surface. The energy sources considered were IR emission from the atmosphere, sunlight, and the sensible heat flux from the atmosphere. H2O stability was examined as a function of buoyant diffusion and turbulent mixing processes which could remove saturated near-surface gases. The CO2 frost is found to be sufficiently unstable at the time the condensate was observed on the ground, so all CO2 ice deposited at night would boil away in a few hours of sunlight. CO2 ice would not form during a dust storm. Water frost would be stable during the condensate observations, since sublimation would occur at a rate below 1 micron/day. A stable winter thickness of 10 microns is projected for the water ice.

Improvement of one-nucleon removal and total reaction cross sections in the Liège intranuclear-cascade model using Hartree-Fock-Bogoliubov calculations

NASA Astrophysics Data System (ADS)

Rodríguez-Sánchez, Jose Luis; David, Jean-Christophe; Mancusi, Davide; Boudard, Alain; Cugnon, Joseph; Leray, Sylvie

2017-11-01

The prediction of one-nucleon-removal cross sections by the Liège intranuclear-cascade model has been improved using a refined description of the matter and energy densities in the nuclear surface. Hartree-Fock-Bogoliubov calculations with the Skyrme interaction are used to obtain a more realistic description of the radial-density distributions of protons and neutrons, as well as the excitation-energy uncorrelation at the nuclear surface due to quantum effects and short-range correlations. The results are compared with experimental data covering a large range of nuclei, from carbon to uranium, and projectile kinetic energies. We find that the new approach is in good agreement with experimental data of one-nucleon-removal cross sections covering a broad range in nuclei and energies. The new ingredients also improve the description of total reaction cross sections induced by protons at low energies, the production cross sections of heaviest residues close to the projectile, and the triple-differential cross sections for one-proton removal. However, other observables such as quadruple-differential cross sections of coincident protons do not present any sizable sensitivity to the new approach. Finally, the model is also tested for light-ion-induced reactions. It is shown that the new parameters can give a reasonable description of the nucleus-nucleus total reaction cross sections at high energies.

Stellar fibril magnetic systems. I - Reduced energy state

NASA Technical Reports Server (NTRS)

Parker, E. N.

1984-01-01

The remarkable fibril structure of the magnetic fields at the surface of the sun (with fibrils compressed to 1,000-2,000 gauss) lies outside existing statistical theories of magnetohydrodynamic turbulence. The total energy of the fibril field is enhanced by a factor of more than 100 above the energy for the mean field in a continuum state. The magnetic energy density within a fibril is of the order of 100 times the local kinetic energy density, so that no simple application of equipartition principles is possible. It is pointed out that the total energy of the atmosphere (thermal + gravitational + magnetic) is reduced by the fibril state of the field by avoiding the magnetic inhibition of the convective overturning, suggesting that the formation of the observed intense fibril state may be in response to the associated energy reduction. Calculation of the minimum total energy of a polytropic atmosphere permeated by magnetic fibrils yields theoretical fibril fields of the order of 1-5 kilogauss when characteristics appropriate to the solar convective zone are introduced, in rough agreement with the actual fields of 1-2 kilogauss. The polytrope model, although crude, establishes that a large reduction in total energy is made possible by the fibril state.

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.

A comparison of surface biophysical properties and remotely sensed variables from FIFE

NASA Technical Reports Server (NTRS)

Sellers, Piers; Heiser, Mark; Walthall, C. W.; Huemmrich, F.; Strebel, D. E.; Hall, F. G.

1990-01-01

A method for calculating surface energy balances is investigated which incorporates the vegetation index and/or other indicators of surface conductance at visible and near-IR channels. Data from the Konza Prairie are employed to confirm the hypothesized relationship between maximum canopy conductance and the observed simple-ratio vegetation index. The relationship is established, but more data regarding soil-surface contributions are required to estimate the total surface conductance to evapotranspiration.

Surface compositional profiles of self-assembled InAs/GaAs quantum rings

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

Magri, Rita; Heun, Stefan; Biasiol, Giorgio

2010-01-04

The surface composition profiles of self-assembled InAs/GaAs quantum rings (QR) are studied both experimentally and theoretically. By using X-ray Photoemission Electron Microscopy (XPEEM) we obtain a 2D composition mapping of unburied rings, which can be directly related to the QR topography measured by Atomic Force Microscopy (AFM). Top-surface composition mapping allows us to obtain information on structures which cannot be directly accessed with cross-sectional studies since overgrowing the QRs with a thick GaAs film alters both their morphology and composition. The 2D surface maps reveal a non-uniform distribution across the rings with an In richer InGaAs alloy in the centralmore » hole regions. Elastic energy calculations via a Valence Force Field (VFF) approach show that, for a given shape of the rings and a fixed total number of Ga and In atoms, an In enrichment of the alloy in the central hole region, together with an In enrichment of the surface layers, leads to a lowering of the total strain energy.« less

Floating and Tether-Coupled Adhesion of Bacteria to Hydrophobic and Hydrophilic Surfaces

PubMed Central

2018-01-01

Models for bacterial adhesion to substratum surfaces all include uncertainty with respect to the (ir)reversibility of adhesion. In a model, based on vibrations exhibited by adhering bacteria parallel to a surface, adhesion was described as a result of reversible binding of multiple bacterial tethers that detach from and successively reattach to a surface, eventually making bacterial adhesion irreversible. Here, we use total internal reflection microscopy to determine whether adhering bacteria also exhibit variations over time in their perpendicular distance above surfaces. Streptococci with fibrillar surface tethers showed perpendicular vibrations with amplitudes of around 5 nm, regardless of surface hydrophobicity. Adhering, nonfibrillated streptococci vibrated with amplitudes around 20 nm above a hydrophobic surface. Amplitudes did not depend on ionic strength for either strain. Calculations of bacterial energies from their distances above the surfaces using the Boltzman equation showed that bacteria with fibrillar tethers vibrated as a harmonic oscillator. The energy of bacteria without fibrillar tethers varied with distance in a comparable fashion as the DLVO (Derjaguin, Landau, Verwey, and Overbeek)-interaction energy. Distance variations above the surface over time of bacteria with fibrillar tethers are suggested to be governed by the harmonic oscillations, allowed by elasticity of the tethers, piercing through the potential energy barrier. Bacteria without fibrillar tethers “float” above a surface in the secondary energy minimum, with their perpendicular displacement restricted by their thermal energy and the width of the secondary minimum. The distinction between “tether-coupled” and “floating” adhesion is new, and may have implications for bacterial detachment strategies. PMID:29649869

Efficiency of the Inertia Friction Welding Process and Its Dependence on Process Parameters

NASA Astrophysics Data System (ADS)

Senkov, O. N.; Mahaffey, D. W.; Tung, D. J.; Zhang, W.; Semiatin, S. L.

2017-07-01

It has been widely assumed, but never proven, that the efficiency of the inertia friction welding (IFW) process is independent of process parameters and is relatively high, i.e., 70 to 95 pct. In the present work, the effect of IFW parameters on process efficiency was established. For this purpose, a series of IFW trials was conducted for the solid-state joining of two dissimilar nickel-base superalloys (LSHR and Mar-M247) using various combinations of initial kinetic energy ( i.e., the total weld energy, E o), initial flywheel angular velocity ( ω o), flywheel moment of inertia ( I), and axial compression force ( P). The kinetics of the conversion of the welding energy to heating of the faying sample surfaces ( i.e., the sample energy) vs parasitic losses to the welding machine itself were determined by measuring the friction torque on the sample surfaces ( M S) and in the machine bearings ( M M). It was found that the rotating parts of the welding machine can consume a significant fraction of the total energy. Specifically, the parasitic losses ranged from 28 to 80 pct of the total weld energy. The losses increased (and the corresponding IFW process efficiency decreased) as P increased (at constant I and E o), I decreased (at constant P and E o), and E o (or ω o) increased (at constant P and I). The results of this work thus provide guidelines for selecting process parameters which minimize energy losses and increase process efficiency during IFW.

Geothermal pump down-hole energy regeneration system

DOEpatents

Matthews, Hugh B.

1982-01-01

Geothermal deep well energy extraction apparatus is provided of the general kind in which solute-bearing hot water is pumped to the earth's surface from a subterranean location by utilizing thermal energy extracted from the hot water for operating a turbine motor for driving an electrical power generator at the earth 3 s surface, the solute bearing water being returned into the earth by a reinjection well. Efficiency of operation of the total system is increased by an arrangement of coaxial conduits for greatly reducing the flow of heat from the rising brine into the rising exhaust of the down-well turbine motor.

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.

Thermodynamic stability in elastic systems: Hard spheres embedded in a finite spherical elastic solid.

PubMed

Solano-Altamirano, J M; Goldman, Saul

2015-12-01

We determined the total system elastic Helmholtz free energy, under the constraints of constant temperature and volume, for systems comprised of one or more perfectly bonded hard spherical inclusions (i.e. "hard spheres") embedded in a finite spherical elastic solid. Dirichlet boundary conditions were applied both at the surface(s) of the hard spheres, and at the outer surface of the elastic solid. The boundary conditions at the surface of the spheres were used to describe the rigid displacements of the spheres, relative to their initial location(s) in the unstressed initial state. These displacements, together with the initial positions, provided the final shape of the strained elastic solid. The boundary conditions at the outer surface of the elastic medium were used to ensure constancy of the system volume. We determined the strain and stress tensors numerically, using a method that combines the Neuber-Papkovich spherical harmonic decomposition, the Schwartz alternating method, and Least-squares for determining the spherical harmonic expansion coefficients. The total system elastic Helmholtz free energy was determined by numerically integrating the elastic Helmholtz free energy density over the volume of the elastic solid, either by a quadrature, or a Monte Carlo method, or both. Depending on the initial position of the hard sphere(s) (or equivalently, the shape of the un-deformed stress-free elastic solid), and the displacements, either stationary or non-stationary Helmholtz free energy minima were found. The non-stationary minima, which involved the hard spheres nearly in contact with one another, corresponded to lower Helmholtz free energies, than did the stationary minima, for which the hard spheres were further away from one another.

Computational screening of biomolecular adsorption and self-assembly on nanoscale surfaces.

PubMed

Heinz, Hendrik

2010-05-01

The quantification of binding properties of ions, surfactants, biopolymers, and other macromolecules to nanometer-scale surfaces is often difficult experimentally and a recurring challenge in molecular simulation. A simple and computationally efficient method is introduced to compute quantitatively the energy of adsorption of solute molecules on a given surface. Highly accurate summation of Coulomb energies as well as precise control of temperature and pressure is required to extract the small energy differences in complex environments characterized by a large total energy. The method involves the simulation of four systems, the surface-solute-solvent system, the solute-solvent system, the solvent system, and the surface-solvent system under consideration of equal molecular volumes of each component under NVT conditions using standard molecular dynamics or Monte Carlo algorithms. Particularly in chemically detailed systems including thousands of explicit solvent molecules and specific concentrations of ions and organic solutes, the method takes into account the effect of complex nonbond interactions and rotational isomeric states on the adsorption behavior on surfaces. As a numerical example, the adsorption of a dodecapeptide on the Au {111} and mica {001} surfaces is described in aqueous solution. Copyright 2009 Wiley Periodicals, Inc.

Topography and surface free energy of DPPC layers deposited on a glass, mica, or PMMA support.

PubMed

Jurak, Malgorzata; Chibowski, Emil

2006-08-15

An investigation of energetic properties of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) layers deposited on glass, mica, and PMMA (poly(methyl methacrylate)) surfaces was carried out by means of contact angles measurements (advancing and receding) for three probe liquids (diiodomethane, water, and formamide). DPPC was deposited on the surfaces from water (on glass and mica) or methanol (on PMMA) solutions. The topography of the tested surfaces was determined with a help of scanning electron microscopy (SEM) and atomic force microscopy (AFM). Using the measured contact angles, the total apparent surface free energy and its components of the studied layers were determined from van Oss et al.'s (Lifshitz-van der Waals and acid-base components, LWAB) and contact angle hysteresis (CAH) approaches. It allowed us to learn about changes in the surface free energy of the layers (hydrophobicity/hydrophilicity) depending on their number and kind of support. It was found that the changes in the energy greatly depended on the surface properties of the substrate as well as the statistical number of monolayers of DPPC. However, principal changes took place for first three monolayers.

The relative energy of fcc and hcp foams

NASA Astrophysics Data System (ADS)

Whyte, D.; Weaire, D.; Drenckhan, W.; Hutzler, S.

2015-06-01

The energies of face-centred cubic (fcc) and hexagonal close-packed (hcp) monodisperse foams, associated with their total surface area, are equal in the wet and dry limits, in the usual model. We prove that for all intermediate values of liquid fraction, hcp has lower energy. Energy considerations are thus not sufficient to explain the observed preference for crystallization into fcc over hcp in experiments using monodisperse bubbles.

Fast modification on wheat straw outer surface by water vapor plasma and its application on composite material.

PubMed

Chen, Weimin; Xu, Yicheng; Shi, Shukai; Cao, Yizhong; Chen, Minzhi; Zhou, Xiaoyan

2018-02-02

The presence of non-poplar extracts, cutin, and wax layer in the wheat straw outer surface (WOS) greatly limit its application in bio-composite preparation. In this study, a dielectric-barrier-discharge plasma using water vapor as feeding gas was used to fast modify the WOS. The morphology, free radical concentrations, surface chemical components, and contact angles of WOS before and after plasma modification were investigated. Wheat straw was further prepared into wheat straw-based composites (WSC) and its bonding strength was evaluated by a paper tension meter. The results showed that water vapor plasma leads to the appearance of surface roughness, the generation of massive free radicals, and the introduction of oxygen-containing groups. In addition, both initial and equilibrium contact angle and the surface total free energy were significantly increased after plasma modification. These results synergistically facilitate the spread and permeation of adhesive onto the WOS and thus improve the bonding strength of all prepared WSCs. A good linear relationship between bonding strength and surface roughness parameters, contact angles, and total free energy were observed. In general, this study provided a time-saving and cost-effective modification method to realize WSC manufacture.

Surface structures of L10-MnGa (001) by scanning tunneling microscopy and first-principles theory

NASA Astrophysics Data System (ADS)

Corbett, J. P.; Guerrero-Sanchez, J.; Richard, A. L.; Ingram, D. C.; Takeuchi, N.; Smith, A. R.

2017-11-01

We report on the surface reconstructions of L10-ordered MnGa (001) thin films grown by molecular beam epitaxy on a 50 nm Mn3N2 (001) layer freshly grown on a magnesium oxide (001) substrate. Scanning tunneling microscopy, Auger electron spectroscopy, and reflection high energy electron diffraction are combined with first-principles density functional theory calculations to determine the reconstructions of the L10-ordered MnGa (001) surface. We find two lowest energy reconstructions of the MnGa (001) face: a 1 × 1 Ga-terminated structure and a 1 × 2 structure with a Mn replacing a Ga in the 1 × 1 Ga-terminated surface. The 1 × 2 reconstruction forms a row structure along [100]. The manganese:gallium stoichiometry within the surface based on theoretical modeling is in good agreement with experiment. Magnetic moment calculations for the two lowest energy structures reveal important surface and bulk effects leading to oscillatory total magnetization for ultra-thin MnGa (001) films.

Data on total and spectral solar irradiance

NASA Technical Reports Server (NTRS)

Mecherikunnel, A. T.; Gatlin, J. A.; Richmond, J. C.

1983-01-01

This paper presents a brief survey of the data available on solar constant and extraterrestrial solar spectral irradiance. The spectral distribution of solar radiation at ground surface, computed from extraterrestrial solar spectral irradiance for several air mass values and for four levels of atmospheric pollution, is also presented. The total irradiance at ground level is obtained by integration of the area under the spectral irradiance curves. It is significant that, as air mass increases or as turbidity increases, the amount of energy in the infrared relative to the total increases and that the energy in the UV and visible decreases.

The surface reactivity of chalk (biogenic calcite) with hydrophilic and hydrophobic functional groups

NASA Astrophysics Data System (ADS)

Okhrimenko, D. V.; Dalby, K. N.; Skovbjerg, L. L.; Bovet, N.; Christensen, J. H.; Stipp, S. L. S.

2014-03-01

The surface properties of calcium carbonate minerals play an important role in a number of industrial and biological processes. Properties such as wettability and adsorption control liquid-solid interface behaviour and thus have a strong influence on processes such as biomineralisation, remediation of aquifers and oil recovery. We investigated how two model molecules of different polarity, namely water and ethanol, interact with reservoir and outcrop chalk samples and we compared their behaviour with that of pure, inorganically precipitated calcite. Thermodynamic quantities, such as the work of wetting, surface energy and isosteric adsorption enthalpy, were determined from vapour adsorption isotherms. The chalks were studied fresh and after extraction of organic residues that were originally present in these samples. The work of wetting correlates with the amount of organic matter present in the chalk samples but we observed a fundamental difference between the adsorption properties of chalk and pure, inorganically precipitated calcite toward the less polar, ethanol molecule. Further analysis of the chemical composition of the organic matter extracted from the chalk samples was made by gas chromatography (GC-MS). Monitoring surface composition by X-ray photoelectron spectroscopy (XPS) before and after extraction of the organic material, and with atomic force microscopy (AFM), showed that nanometer sized clay crystals observed on the chalk particle surfaces could be an important part of the reason for the differences. Removal of the extractable portion of the hydrocarbons liberates adsorption sites that have different wetting properties than the rest of the chalk and these have an energy distribution that is similar to clays. Thus, the results exemplify the complexity of biogenic calcite adsorption behaviour and demonstrate that chalk wetting in drinking water aquifers as well as oil reservoirs is controlled partly by the nanoparticles of clay that have grown on the chalk surfaces and partly by adsorbed organic material. GS < GS after extraction < WS < WS after extraction < Ålborg after extraction ⩽ Ålborg. The increase of spreading work for WS chalk for ethanol is 21 mN/m and for water is 26 mN/m, a ratio of 21/26 = 0.81. The increase of spreading work for GS chalk for ethanol and water are 36 and 42 mN/m, a ratio of 36/42 = 0.86. The similarity between these ratios leads us to conclude, that the surface that was produced by extraction of the organic material is quite similar for these two samples.The total surface energy increase, after the extraction of organics, for GS and WS was 67 and 49 mJ/m2. Further separation of surface energy into polar and dispersive parts showed that, for both samples, removing organic matter by extraction preferably increases the dispersive component of the surface energy. The contribution from dispersive surface energy to the increase in total surface energy was 87% for GS and 73% for WS chalk. A high relative proportion of dispersive component in the total surface energy is also typical for clay minerals (Chassin et al., 1986; Jouany and Chassin, 1987; Kádár et al., 2006).This demonstrates that the additional adsorption sites that are exposed by the extraction procedure are less polar than the sites originally exposed. Based on these results, we can conclude that chalk particles have surface sites of different polarity and that organic compounds preferentially adsorb at the less polar sites. These additional sites have quite similar surface properties for both North Sea chalk samples with an energy distribution that is similar to clays, that are described in the literature (Chassin et al., 1986; Jouany and Chassin, 1987; Kádár et al., 2006).The Ålborg chalk initially has minimal adsorbed organic material and the work of wetting changes very little after the treatment for extracting organic material. Considering the lower reproducibility of the results on Ålborg chalk, the differences in surface energies before and after extraction are considered insignificant and we conclude that the sample is not affected by the extraction procedure.The absolute values for the dispersive component of surface energy for North Sea chalks determined here are consistent with data obtained earlier by inverse gas chromatography (IGC) (Skovbjerg et al., 2013). Skovbjerg and colleagues reported values of γd for GS and WS chalk equal to 36.3 and 47.0 mJ/m2. The values reported for the polar components of the surface energy are, however, much lower. This difference is probably associated with the differences in the theoretical background for the two techniques. IGC measures surface interaction with vapours at close to zero coverage, using the Good-van Oss approach (van Oss et al., 1988), whereas the results obtained here are for surfaces fully covered by several layers of adsorbate and use the Owens-Wendt approach (Owens and Wendt, 1969). Our probe molecules (water and ethanol) are also more polar than the probe molecules used for the IGC experiments (dichloromethane and ethyl acetate), which probably leads to overestimation of values for the polar component of the surface energy.The total surface energy of the calcite samples that we obtained is close to reports for marble (Janczuk et al., 1983) and calcite (Goujon and Mutaftschiev, 1976; Okayama et al., 1997). There are, however, considerable differences in the values reported by different groups and in one case (Douillard et al., 1995), values reported are three times higher than our observations. We propose that the history of the samples, thus what is adsorbed on the surfaces, has a great deal to do with the surface tension measured.

ANALYSIS OF WATER AND ENERGY FLUXES USING SATELLITE, ENERGY BALANCE MODELING AND OBSERVATIONS (Invited)

NASA Astrophysics Data System (ADS)

Irmak, A.

2009-12-01

Surface energy fluxes, including net radiation (Rn), sensible heat (H), latent heat (LE), and soil heat flux (G) are critical in surface energy balance of any terrain or landscapes. Estimation or measurement of these energy fluxes is important for completing the water balance in terrestrial ecosystems, and therefore accurately predicting the effects of global climate and land use change. The objectives of this study were to (1) use METRICtm (Mapping Evapotranspiration at high Resolution using Internalized Calibration) model for estimating land surface energy fluxes in Nebraska (NE) by utilizing satellite remote sensing data, (2) identify model bias in energy balance components compared with measurements from Bowen Ratio Energy Balance System (BREBS) in a subsurface drip-irrigated maize field in South-central Nebraska, and (3) understand the partitioning of available energy into latent heat for corn and soybean cropping systems at large scale. A total of 15 Landsat images were processed to estimate instantaneous surface energy fluxes at Landsat overpasses with METRIC model. Results showed that the model predictions of the surface energy fluxes and daily evapotranspiration were correlated well with the BREBS measurements. There is a need, however, to test the performance of the model with in-situ observations in other locations with different dataset before utilizing it for crucial water regulatory and policy decisions. The METRICtm approach illustrated how an ‘off-the-shelf’ model can be applied operationally over a significant time period and how that model behaves. The findings makes considerable contribution to our understanding of estimating land surface energy fluxes using remote sensing approach and experimentally describes the operational characteristics of METRICtm and presents its limitations.

Controlling Fundamentals in High-Energy High-Rate Pulsed Power Materials Processing of Powdered Tungsten, Titanium Aluminides, and Copper-Graphite Composites

DTIC Science & Technology

1990-10-01

phase systems such as tungsten; plastic flow of a minor low -temperature phase in a two phase non-interacting system such as tungsten- copper ; and...consolidation heat treatment. The de- the wetting of graphite by copper or during consolidation by this tech- tailed phase transformation evolution other...The driving potential for this solid state phase transformation is the free surface energy associated with the total powder particle surface area in the

Ground-state energies of simple metals

NASA Technical Reports Server (NTRS)

Hammerberg, J.; Ashcroft, N. W.

1974-01-01

A structural expansion for the static ground-state energy of a simple metal is derived. Two methods are presented, one an approach based on single-particle band structure which treats the electron gas as a nonlinear dielectric, the other a more general many-particle analysis using finite-temperature perturbation theory. The two methods are compared, and it is shown in detail how band-structure effects, Fermi-surface distortions, and chemical-potential shifts affect the total energy. These are of special interest in corrections to the total energy beyond third order in the electron-ion interaction and hence to systems where differences in energies for various crystal structures are exceptionally small. Preliminary calculations using these methods for the zero-temperature thermodynamic functions of atomic hydrogen are reported.

Structural expansions for the ground state energy of a simple metal

NASA Technical Reports Server (NTRS)

Hammerberg, J.; Ashcroft, N. W.

1973-01-01

A structural expansion for the static ground state energy of a simple metal is derived. An approach based on single particle band structure which treats the electron gas as a non-linear dielectric is presented, along with a more general many particle analysis using finite temperature perturbation theory. The two methods are compared, and it is shown in detail how band-structure effects, Fermi surface distortions, and chemical potential shifts affect the total energy. These are of special interest in corrections to the total energy beyond third order in the electron ion interaction, and hence to systems where differences in energies for various crystal structures are exceptionally small. Preliminary calculations using these methods for the zero temperature thermodynamic functions of atomic hydrogen are reported.

A Universal Isotherm Model to Capture Adsorption Uptake and Energy Distribution of Porous Heterogeneous Surface.

PubMed

Ng, Kim Choon; Burhan, Muhammad; Shahzad, Muhammad Wakil; Ismail, Azahar Bin

2017-09-06

The adsorbate-adsorbent thermodynamics are complex as it is influenced by the pore size distributions, surface heterogeneity and site energy distribution, as well as the adsorbate properties. Together, these parameters defined the adsorbate uptake forming the state diagrams, known as the adsorption isotherms, when the sorption site energy on the pore surfaces are favorable. The available adsorption models for describing the vapor uptake or isotherms, hitherto, are individually defined to correlate to a certain type of isotherm patterns. There is yet a universal approach in developing these isotherm models. In this paper, we demonstrate that the characteristics of all sorption isotherm types can be succinctly unified by a revised Langmuir model when merged with the concepts of Homotattic Patch Approximation (HPA) and the availability of multiple sets of site energy accompanied by their respective fractional probability factors. The total uptake (q/q*) at assorted pressure ratios (P/P s ) are inextricably traced to the manner the site energies are spread, either naturally or engineered by scientists, over and across the heterogeneous surfaces. An insight to the porous heterogeneous surface characteristics, in terms of adsorption site availability has been presented, describing the unique behavior of each isotherm type.

Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding.

PubMed

Goldman, Nir; Aradi, Bálint; Lindsey, Rebecca K; Fried, Laurence E

2018-05-08

We detail the creation of a multicenter density functional tight binding (DFTB) model for hydrogen on δ-plutonium, using a framework of new Slater-Koster interaction parameters and a repulsive energy based on the Chebyshev Interaction Model for Efficient Simulation (ChIMES), where two- and three-center atomic interactions are represented by linear combinations of Chebyshev polynomials. We find that our DFTB/ChIMES model yields a total electron density of states for bulk δ-Pu that compares well to that from Density Functional Theory, as well as to a grid of energy calculations representing approximate H 2 dissociation paths on the δ-Pu (100) surface. We then perform molecular dynamics simulations and minimum energy pathway calculations to determine the energetics of surface dissociation and subsurface diffusion on the (100) and (111) surfaces. Our approach allows for the efficient creation of multicenter repulsive energies with a relatively small investment in initial DFT calculations. Our efforts are particularly pertinent to studies that rely on quantum calculations for interpretation and validation, such as experimental determination of chemical reactivity both on surfaces and in condensed phases.

Surface modification of argon/oxygen plasma treated vulcanized ethylene propylene diene polymethylene surfaces for improved adhesion with natural rubber

NASA Astrophysics Data System (ADS)

Basak, Ganesh C.; Bandyopadhyay, Abhijit; Neogi, Sudarsan; Bhowmick, Anil K.

2011-01-01

Vulcanized ethylene propylene diene polymethylene (EPDM) rubber surface was treated in a radio frequency capacitatively coupled low pressure argon/oxygen plasma to improve adhesion with compounded natural rubber (NR) during co-vulcanization. The plasma modified surfaces were analyzed by means of contact angle measurement, surface energy, attenuated total reflection-infrared spectroscopy, X-ray photoelectron spectroscopy, scanning electron microscopy, energy dispersive X-ray sulfur mapping and atomic force microscopy. Several experimental variables such as plasma power, length of exposure time and composition of the argon-oxygen gas mixture were considered. It was delineated that plasma treatment changed both surface composition and roughness, and consequently increased peel strength. The change in surface composition was mainly ascribed to the formation of C-O and -Cdbnd O functional groups on the vulcanized surfaces. A maximum of 98% improvement in peel strength was observed after plasma treatment.

Modification of polycarbonate surface in oxidizing plasma

NASA Astrophysics Data System (ADS)

Ovtsyn, A. A.; Smirnov, S. A.; Shikova, T. G.; Kholodkov, I. V.

2017-11-01

The properties of the surface of the film polycarbonate Lexan 8010 were experimentally studied after treatment in a DC discharge plasma in oxygen and air at pressures of 50-300 Pa and a discharge current of 80 mA. The contact angles of wetting and surface energies are measured. The topography of the surface was investigated by atomic force microscopy. The chemical composition of the surface was determined from the FT-IR spectroscopy data in the variant of total internal reflection, as well as X-ray photoelectron spectroscopy. Treatment in the oxidizing plasma leads to a change in morphology (average roughness increases), an increase in the surface energy, and the concentration of oxygen-containing groups (hydroxyl groups, carbonyl groups in ketones or aldehydes and in oxyketones) on the surface of the polymer. Possible reasons for the difference in surface properties of polymer under the action of oxygen and air plasma on it are discussed.

All-graphene-battery: bridging the gap between supercapacitors and lithium ion batteries

NASA Astrophysics Data System (ADS)

Kim, Haegyeom; Park, Kyu-Young; Hong, Jihyun; Kang, Kisuk

2014-06-01

Herein, we propose an advanced energy-storage system: all-graphene-battery. It operates based on fast surface-reactions in both electrodes, thus delivering a remarkably high power density of 6,450 W kg-1total electrode while also retaining a high energy density of 225 Wh kg-1total electrode, which is comparable to that of conventional lithium ion battery. The performance and operating mechanism of all-graphene-battery resemble those of both supercapacitors and batteries, thereby blurring the conventional distinction between supercapacitors and batteries. This work demonstrates that the energy storage system made with carbonaceous materials in both the anode and cathode are promising alternative energy-storage devices.

All-graphene-battery: bridging the gap between supercapacitors and lithium ion batteries.

PubMed

Kim, Haegyeom; Park, Kyu-Young; Hong, Jihyun; Kang, Kisuk

2014-06-13

Herein, we propose an advanced energy-storage system: all-graphene-battery. It operates based on fast surface-reactions in both electrodes, thus delivering a remarkably high power density of 6,450 W kg(-1)(total electrode) while also retaining a high energy density of 225 Wh kg(-1)(total electrode), which is comparable to that of conventional lithium ion battery. The performance and operating mechanism of all-graphene-battery resemble those of both supercapacitors and batteries, thereby blurring the conventional distinction between supercapacitors and batteries. This work demonstrates that the energy storage system made with carbonaceous materials in both the anode and cathode are promising alternative energy-storage devices.

All-graphene-battery: bridging the gap between supercapacitors and lithium ion batteries

PubMed Central

Kim, Haegyeom; Park, Kyu-Young; Hong, Jihyun; Kang, Kisuk

2014-01-01

Herein, we propose an advanced energy-storage system: all-graphene-battery. It operates based on fast surface-reactions in both electrodes, thus delivering a remarkably high power density of 6,450 W kg−1total electrode while also retaining a high energy density of 225 Wh kg−1total electrode, which is comparable to that of conventional lithium ion battery. The performance and operating mechanism of all-graphene-battery resemble those of both supercapacitors and batteries, thereby blurring the conventional distinction between supercapacitors and batteries. This work demonstrates that the energy storage system made with carbonaceous materials in both the anode and cathode are promising alternative energy-storage devices. PMID:24923290

Erosion and deuterium retention of CLF-1 steel exposed to deuterium plasma

NASA Astrophysics Data System (ADS)

Qiao, L.; Wang, P.; Hu, M.; Gao, L.; Jacob, W.; Fu, E. G.; Luo, G. N.

2017-12-01

In recent years reduced activation ferritic martensitic steel has been proposed as the plasma-facing material in remote regions of the first wall. This study reports the erosion and deuterium retention behaviours in CLF-1 steel exposed to deuterium (D) plasma in a linear experimental plasma system as function of incident ion energy and fluence. The incident D ion energy ranges from 30 to 180 eV at a flux of 4 × 1021 D m-2 s-1 up to a fluence of 1025 D m-2. SEM images revealed a clear change of the surface morphology as functions of incident fluence and impinging energy. The mass loss results showed a decrease of the total sputtering yield of CLF-1 steel with increasing incident fluence by up to one order of magnitude. The total sputtering yield of CLF-1 steel after 7.2 × 1024 D m-2 deuterium plasma exposure reduced by a factor of 4 compared with that of pure iron, which can be attributed to the enrichment of W at the surface due to preferential sputtering of iron and chromium. After D plasma exposure, the total deuterium retention in CLF-1 steel samples measured by TDS decreased with increasing incident fluence and energy, and a clear saturation tendency as function of incident fluence or energy was also observed.

The “Carpet-3” air shower array to search for diffuse gamma rays with energy Eγ>100TeV

NASA Astrophysics Data System (ADS)

Dzhappuev, D. D.; I, V. B. Petkov V.; Kudzhaev, A. U.; Lidvansky, A. S.; Volchenko, V. I.; Volchenko, G. V.; Gorbacheva, E. A.; Dzaparova, I. M.; Klimenko, N. F.; Kurenya, A. N.; Mikhilova, O. I.; Khadzhiev, M. M.; Yanin, A. F.

2017-12-01

At present an experiment for measuring the flux of cosmic diffuse gamma rays with energy higher than 100 TeV (experiment “Carpet-3”) is being prepared at the Baksan Neutrino Observatory of the Institute for Nuclear Research, Russian Academy of Sciences. The preparation of the experiment implies considerable enlargement of the area of both muon detector and surface part of the shower array. At the moment the plastic scintillation counters with a total continuous area of 410 m2 are installed in the muon detector (MD) underground tunnels, and they are totally equipped with electronics. Adjusting of the counters and their electronic circuits is in progress. Six modules of shower detectors (out of twenty planned to be installed) have already been placed on the surface of the MD absorber. A new liquid scintillation detector is developed for modules of the ground -surface part of the array, whose characteristics are presented. It is shown that the “Carpet-3” air shower array will have the best sensitivity to the flux of primary gamma rays with energies in the range 100TeV - 1PeV, being quite competitive in gamma-ray astronomy at such energies.

Modeling elasto-viscoplasticity in a consistent phase field framework

DOE PAGES

Cheng, Tian -Le; Wen, You -Hai; Hawk, Jeffrey A.

2017-05-19

Existing continuum level phase field plasticity theories seek to solve plastic strain by minimizing the shear strain energy. However, rigorously speaking, for thermodynamic consistency it is required to minimize the total strain energy unless there is proof that hydrostatic strain energy is independent of plastic strain which is unfortunately absent. In this work, we extend the phase-field microelasticity theory of Khachaturyan et al. by minimizing the total elastic energy with constraint of incompressibility of plastic strain. We show that the flow rules derived from the Ginzburg-Landau type kinetic equation can be in line with Odqvist's law for viscoplasticity and Prandtl-Reussmore » theory. Free surfaces (external surfaces or internal cracks/voids) are treated in the model. Deformation caused by a misfitting spherical precipitate in an elasto-plastic matrix is studied by large-scale three-dimensional simulations in four different regimes in terms of the matrix: (a) elasto-perfectly-plastic, (b) elastoplastic with linear hardening, (c) elastoplastic with power-law hardening, and (d) elasto-perfectly-plastic with a free surface. The results are compared with analytical/numerical solutions of Lee et al. for (a-c) and analytical solution derived in this work for (d). Additionally, the J integral of a fixed crack is calculated in the phase-field model and discussed in the context of fracture mechanics.« less

Modeling elasto-viscoplasticity in a consistent phase field framework

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

Cheng, Tian -Le; Wen, You -Hai; Hawk, Jeffrey A.

Existing continuum level phase field plasticity theories seek to solve plastic strain by minimizing the shear strain energy. However, rigorously speaking, for thermodynamic consistency it is required to minimize the total strain energy unless there is proof that hydrostatic strain energy is independent of plastic strain which is unfortunately absent. In this work, we extend the phase-field microelasticity theory of Khachaturyan et al. by minimizing the total elastic energy with constraint of incompressibility of plastic strain. We show that the flow rules derived from the Ginzburg-Landau type kinetic equation can be in line with Odqvist's law for viscoplasticity and Prandtl-Reussmore » theory. Free surfaces (external surfaces or internal cracks/voids) are treated in the model. Deformation caused by a misfitting spherical precipitate in an elasto-plastic matrix is studied by large-scale three-dimensional simulations in four different regimes in terms of the matrix: (a) elasto-perfectly-plastic, (b) elastoplastic with linear hardening, (c) elastoplastic with power-law hardening, and (d) elasto-perfectly-plastic with a free surface. The results are compared with analytical/numerical solutions of Lee et al. for (a-c) and analytical solution derived in this work for (d). Additionally, the J integral of a fixed crack is calculated in the phase-field model and discussed in the context of fracture mechanics.« less

Momentum and Heat Flux Measurements in the Exhaust of VASIMR Using Helium Propellant

NASA Technical Reports Server (NTRS)

Chavers, D. Gregory

2002-01-01

Electromagnetic thrusters typically use electric and magnetic fields to accelerate and exhaust plasma through interactions with the charged particles in the plasma. The energy required to create the plasma, i.e. ionization energy, is potential energy between the electron and ion. This potential energy is typically lost since it is not recovered as the plasma is exhausted and is known as frozen flow loss. If the frozen flow energy is a small fraction of the total plasma energy, this frozen flow loss may be negligible. However, if the frozen flow energy is a major fraction of the total plasma energy, this loss can severely reduce the energy efficiency of the thruster. Recovery and utilization of this frozen flow energy can improve the energy efficiency of a thruster during low specific impulse operating regimes when the ionization energy is a large fraction of the total plasma energy. This paper quantifies the recovery of the frozen flow energy, i.e. recombination energy, via the process of surface recombination for helium. To accomplish this task the momentum flux and heat flux of the plasma flow were measured and compared to calculated values from electrostatic probe data. This information was used to deduce the contribution of recombination energy to the total heat flux on a flat plate as well as to characterize the plasma conditions. Helium propellant was investigated initially due to its high ionization potential and hence available recombination energy.

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.

Determining Regional Sensitivity to Energy-Related Water Withdrawals in Minnesota

NASA Astrophysics Data System (ADS)

McCulloch, A.; Brauman, K. A.

2015-12-01

Minnesota has abundant freshwater resources, yet concerns about water-impacts of energy and mining development are increasing. Statewide, total annual water withdrawals have increased, and, in some watersheds, withdrawals make up a large fraction of available water. The energy and mining sectors play a critical role in determining water availability, as water is used to irrigate biofuel feedstock crops, cool thermoelectric plants, and process and transport fuels and iron ore. We evaluated the Minnesota Department of Natural Resources (DNR) Water and Reporting System (MPARS) dataset (1988-2014) to identify regions where energy and mining-related water withdrawals are high or where they are increasing. The energy and mining sectors account for over 65 percent of total water extractions in Minnesota, but this percentage is greater in some regions. In certain southern and northeastern Minnesota watersheds, these extractions account for 90 percent of total water demand. Sensitivity to these demands is not dependent on total water demand alone, and is also not uniform among watersheds. We identified and evaluated factors influencing sensitivity, including population, extraction type (surface water or groundwater), percentage of increased demand, and whether withdrawals are consumptive or not. We determined that southern Minnesota is particularly sensitive to increased water demands, because of growing biofuel and sand extraction industries (the products of which are used in hydraulic fracturing). In the last ten years, ethanol production in Minnesota has increased by 440 percent, and over fifteen refineries (each with a capacity over 1.1 billion gallons), have been built. These users primarily extract from surface water bodies within a few watersheds, compromising local supplies. As these energy-related industries continue to grow, so will the demand for freshwater resources. Determining regional sensitivity to increased demands will allow policy-makers to manage the increased competition for Minnesota's future water supplies.

Evaluation of surface energy and radiation balance systems on the Konza Prairie

NASA Technical Reports Server (NTRS)

Fritschen, Leo J.

1987-01-01

Four Surface Energy and Radiation Balance Systems (SERBS) were installed and operated for two weeks in Kansas during July of 1986. Surface energy and radiation balances were investigated on six sites on the Konza Prairie about 3 km south of Manhattan, Kansas. Measurements were made to allow the computation of these radiation components: total solar and diffuse radiation, reflected solar radiation, net radiation, and longwave radiation upward and downward. Measurements were made to allow the computation of the sensible and latent heat fluxes by the Bowen ratio method using differential psychrometers on automatic exchange mechanisms. The report includes a description of the experimental sites, data acquisition systems and sensors, data acquisitions system operating instructions, and software used for data acquisition and analysis. In addition, data listings and plots of the energy balance components for all days and systems are given.

Triplex molecular layers with nonlinear nanomechanical response

NASA Astrophysics Data System (ADS)

Tsukruk, V. V.; Ahn, H.-S.; Kim, D.; Sidorenko, A.

2002-06-01

The molecular design of surface structures with built-in mechanisms for mechanical energy dissipation under nanomechanical deformation and compression resistance provided superior nanoscale wear stability. We designed robust, well-defined trilayer surface nanostructures chemically grafted to a silicon oxide surface with an effective composite modulus of about 1 GPa. The total thickness was within 20-30 nm and included an 8 nm rubber layer sandwiched between two hard layers. The rubber layer provides an effective mechanism for energy dissipation, facilitated by nonlinear, giant, reversible elastic deformations of the rubber matrix, restoring the initial status due to the presence of an effective nanodomain network and chemical grafting within the rubber matrix.

Quasisaddles as relevant points of the potential energy surface in the dynamics of supercooled liquids

NASA Astrophysics Data System (ADS)

Angelani, L.; Di Leonardo, R.; Ruocco, G.; Scala, A.; Sciortino, F.

2002-06-01

The supercooled dynamics of a Lennard-Jones model liquid is numerically investigated studying relevant points of the potential energy surface, i.e., the minima of the square gradient of total potential energy V. The main findings are (i) the number of negative curvatures n of these sampled points appears to extrapolate to zero at the mode coupling critical temperature Tc; (ii) the temperature behavior of n(T) has a close relationship with the temperature behavior of the diffusivity; (iii) the potential energy landscape shows a high regularity in the distances among the relevant points and in their energy location. Finally we discuss a model of the landscape, previously introduced by Madan and Keyes [J. Chem. Phys. 98, 3342 (1993)], able to reproduce the previous findings.

Surface damage studies of ETFE polymer bombarded with low energy Si ions (⩽100 keV)

NASA Astrophysics Data System (ADS)

Minamisawa, Renato Amaral; Almeida, Adelaide De; Budak, Satilmis; Abidzina, Volha; Ila, Daryush

2007-08-01

Surface studies of ethylenetetrafluoroethylene (ETFE), bombarded with Si in a high-energy tandem Pelletron accelerator, have recently been reported. Si ion bombardment with a few MeV to a few hundred keV energies was shown to be sufficient to produce damage on ETFE film. We report here the use of a low energy implanter with Si ion energies lower than 100 keV, to induce changes on ETFE films. In order to determine the radiation damage, ETFE bombarded films were simulated with SRIM software and analyzed with optical absorption photometry (OAP), Raman and Fourier transform infrared-attenuated total reflectance (FTIR-ATR) spectroscopy to show quantitatively the physical and chemical property changes. Carbonization occurs following higher dose implantation, and hydroperoxides were formed following dehydroflorination of the polymer.

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.

Characterization of solid particle erosion resistance of ductile metals based on their properties

NASA Technical Reports Server (NTRS)

Rao, P. V.; Buckley, D. H.

1985-01-01

This paper presents experimental results pertaining to spherical glass bead and angular crushed glass particle impingement. A concept of energy absorption to explain the failure of material is proposed and is correlated with the erosion characteristics of several pure metals. Analyses of extensive erosion data indicate that the properties - surface energy, specific melting energy, strain energy, melting point, bulk modulus, hardness, atomic volume - and the product of the parameters - linear coefficient of thermal expansion x bulk modulus x temperature rise required for melting, and ultimate resilience x hardness - exhibit the best correlations. The properties of surface energy and atomic volume are suggested for the first time for correlation purposes and are found to correlate well with erosion rates at different angles of impingement. It further appears that both energy and thermal properties contribute to the total erosion.

Lattice effects of surface cell: Multilayer multiconfiguration time-dependent Hartree study on surface scattering of CO/Cu(100)

NASA Astrophysics Data System (ADS)

Meng, Qingyong; Meyer, Hans-Dieter

2017-05-01

To study the scattering of CO off a movable Cu(100) surface, extensive multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) calculations are performed based on the SAP [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] potential energy surface in conjunction with a recently developed expansion model [Q. Meng and H.-D. Meyer, J. Chem. Phys. 143, 164310 (2015)] for including lattice motion. The surface vibration potential is constructed by a sum of Morse potentials where the parameters are determined by simulating the vibrational energies of a clean Cu(100) surface. Having constructed the total Hamiltonian, extensive dynamical calculations in both time-independent and time-dependent schemes are performed. Two-layer MCTDH (i.e., normal MCTDH) block-improved-relaxations (time-independent scheme) show that increasing the number of included surface vibrational dimensions lets the vibrational energies of CO/Cu(100) decrease for the frustrated translation (T mode), which is of low energy but increase those of the frustrated rotation (R mode) and the CO-Cu stretch (S mode), whose vibrational energies are larger than the energies of the in-plane surface vibrations (˜79 cm-1). This energy-shifting behavior was predicted and discussed by a simple model in our previous publication [Q. Meng and H.-D. Meyer, J. Chem. Phys. 143, 164310 (2015)]. By the flux analysis of the MCTDH/ML-MCTDH propagated wave packets, we calculated the sticking probabilities for the X + 0D, X + 1D, X + 3D, X + 5D, and X + 15D systems, where "X" stands for the used dimensionality of the CO/rigid-surface system and the second entry denotes the number of surface degrees of freedom included. From these sticking probabilities, the X + 5D/15D calculations predict a slower decrease of sticking with increasing energy as compared to the sticking of the X + 0D/1D/3D calculations. This is because the translational energy of CO is more easily transferred to surface vibrations, when the vibrational dimensionality of the surface is enlarged.

Simulation of Gas-Surface Dynamical Interactions

DTIC Science & Technology

2007-07-01

the interacting particle on the surface. Trapping probabilities often scale as Ei cosn θi with n < 2. An exponent of n = 0 corresponds to total energy...1996). [85] A. E. Wiskerke, F. H. Geuzebroek, A. W. Kleyn, and B. E. Hayden, Surf. Sci. 272, 256 (1992). [86] J. E. Hurst , L. Wharton, K. C. Janda

Emission of dimers from a free surface of heated water

NASA Astrophysics Data System (ADS)

Bochkarev, A. A.; Polyakova, V. I.

2014-09-01

The emission rate of water dimers from a free surface and a wetted solid surface in various cases was calculated by a simplified Monte Carlo method with the use of the binding energy of water molecules. The binding energy of water molecules obtained numerically assuming equilibrium between the free surface of water and vapor in the temperature range of 298-438 K corresponds to the coordination number for liquid water equal to 4.956 and is close to the reference value. The calculation results show that as the water temperature increases, the free surface of water and the wetted solid surface become sources of free water dimers. At a temperature of 438 K, the proportion of dimers in the total flow of water molecules on its surface reaches 1%. It is found that in the film boiling mode, the emission rate of dimers decreases with decreasing saturation vapor. Two mechanisms of the emission are described.

Analysis of Drag Reduction Methods and Mechanisms of Turbulent.

PubMed

Yunqing, Gu; Tao, Liu; Jiegang, Mu; Zhengzan, Shi; Peijian, Zhou

2017-01-01

Turbulent flow is a difficult issue in fluid dynamics, the rules of which have not been totally revealed up to now. Fluid in turbulent state will result in a greater frictional force, which must consume great energy. Therefore, it is not only an important influence in saving energy and improving energy utilization rate but also an extensive application prospect in many fields, such as ship domain and aerospace. Firstly, bionic drag reduction technology is reviewed and is a hot research issue now, the drag reduction mechanism of body surface structure is analyzed, such as sharks, earthworms, and dolphins. Besides, we make a thorough study of drag reduction characteristics and mechanisms of microgrooved surface and compliant wall. Then, the relevant drag reduction technologies and mechanisms are discussed, focusing on the microbubbles, the vibrant flexible wall, the coating, the polymer drag reduction additives, superhydrophobic surface, jet surface, traveling wave surface drag reduction, and the composite drag reduction methods. Finally, applications and advancements of the drag reduction technology in turbulence are prospected.

Analysis of Drag Reduction Methods and Mechanisms of Turbulent

PubMed Central

Tao, Liu; Jiegang, Mu; Zhengzan, Shi; Peijian, Zhou

2017-01-01

Turbulent flow is a difficult issue in fluid dynamics, the rules of which have not been totally revealed up to now. Fluid in turbulent state will result in a greater frictional force, which must consume great energy. Therefore, it is not only an important influence in saving energy and improving energy utilization rate but also an extensive application prospect in many fields, such as ship domain and aerospace. Firstly, bionic drag reduction technology is reviewed and is a hot research issue now, the drag reduction mechanism of body surface structure is analyzed, such as sharks, earthworms, and dolphins. Besides, we make a thorough study of drag reduction characteristics and mechanisms of microgrooved surface and compliant wall. Then, the relevant drag reduction technologies and mechanisms are discussed, focusing on the microbubbles, the vibrant flexible wall, the coating, the polymer drag reduction additives, superhydrophobic surface, jet surface, traveling wave surface drag reduction, and the composite drag reduction methods. Finally, applications and advancements of the drag reduction technology in turbulence are prospected. PMID:29104425

77 FR 35377 - Dolores Water Conservancy District; Notice of Completing Preliminary Permit Application Accepted...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-06-13

... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Project No. 14328-000] Dolores Water... Comments and Motions To Intervene On May 10, 2012, Dolores Water Conservancy District, Colorado, filed an... (RCC) or embankment dam, with a total storage capacity of 8,000 acre-feet and a water surface area of...

The role of confined collagen geometry in decreasing nucleation energy barriers to intrafibrillar mineralization.

PubMed

Kim, Doyoon; Lee, Byeongdu; Thomopoulos, Stavros; Jun, Young-Shin

2018-03-06

Mineralization of collagen is critical for the mechanical functions of bones and teeth. Calcium phosphate nucleation in collagenous structures follows distinctly different patterns in highly confined gap regions (nanoscale confinement) than in less confined extrafibrillar spaces (microscale confinement). Although the mechanism(s) driving these differences are still largely unknown, differences in the free energy for nucleation may explain these two mineralization behaviors. Here, we report on experimentally obtained nucleation energy barriers to intra- and extrafibrillar mineralization, using in situ X-ray scattering observations and classical nucleation theory. Polyaspartic acid, an extrafibrillar nucleation inhibitor, increases interfacial energies between nuclei and mineralization fluids. In contrast, the confined gap spaces inside collagen fibrils lower the energy barrier by reducing the reactive surface area of nuclei, decreasing the surface energy penalty. The confined gap geometry, therefore, guides the two-dimensional morphology and structure of bioapatite and changes the nucleation pathway by reducing the total energy barrier.

Power enhancement of a μl-scale microbial fuel cells by surface roughness

NASA Astrophysics Data System (ADS)

Kim, Jihoon; Hwan Ko, Jin; Lee, Jaehyun; Jun Kim, Min; Byun, Doyoung

2014-06-01

In recent years, microbial fuel cells (MFCs) have gained much attention due to their potential to generate energy in a sustainable manner from living microorganisms. Research has shown that electrode design is a critical factor for MFCs power enhancement. In this study, we designed and fabricated MFCs energy-harvesting devices with living bacteria, and we investigated the effect of the surface roughness of the electrodes on power generation. In batch experiments of our MFCs, we found that the total power delivered could be enhanced using electrodes having rough surfaces with protruded micro-structures relative to that of electrodes with a flat surface. This was due to the delayed acidification resulting from the changes in bio-film formation between them.

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.

Data-Driven Learning of Total and Local Energies in Elemental Boron

NASA Astrophysics Data System (ADS)

Deringer, Volker L.; Pickard, Chris J.; Csányi, Gábor

2018-04-01

The allotropes of boron continue to challenge structural elucidation and solid-state theory. Here we use machine learning combined with random structure searching (RSS) algorithms to systematically construct an interatomic potential for boron. Starting from ensembles of randomized atomic configurations, we use alternating single-point quantum-mechanical energy and force computations, Gaussian approximation potential (GAP) fitting, and GAP-driven RSS to iteratively generate a representation of the element's potential-energy surface. Beyond the total energies of the very different boron allotropes, our model readily provides atom-resolved, local energies and thus deepened insight into the frustrated β -rhombohedral boron structure. Our results open the door for the efficient and automated generation of GAPs, and other machine-learning-based interatomic potentials, and suggest their usefulness as a tool for materials discovery.

Data-Driven Learning of Total and Local Energies in Elemental Boron.

PubMed

Deringer, Volker L; Pickard, Chris J; Csányi, Gábor

2018-04-13

The allotropes of boron continue to challenge structural elucidation and solid-state theory. Here we use machine learning combined with random structure searching (RSS) algorithms to systematically construct an interatomic potential for boron. Starting from ensembles of randomized atomic configurations, we use alternating single-point quantum-mechanical energy and force computations, Gaussian approximation potential (GAP) fitting, and GAP-driven RSS to iteratively generate a representation of the element's potential-energy surface. Beyond the total energies of the very different boron allotropes, our model readily provides atom-resolved, local energies and thus deepened insight into the frustrated β-rhombohedral boron structure. Our results open the door for the efficient and automated generation of GAPs, and other machine-learning-based interatomic potentials, and suggest their usefulness as a tool for materials discovery.

Cage Regional Energy Budgets from the GLAS 4TH Order Model

NASA Technical Reports Server (NTRS)

Herman, G. F.; Alexder, M. A.; Shubert, S. D.

1984-01-01

The status and future plans of a study to (1) assess the accuracy of regional energy balance calculations obtained from the 4th-order model, (2) determine the impact of satellite data on the calculations, and (3) determine their utility for ocean energy transport studies are discussed. An equation is presented which models the vertically-integrated, time and areally-averaged total energy content of a region of the atmosphere extending from the surface to the top of the atmosphere. All of the terms of the equation were evaluated using early versions of the GLAS FGGE IIIb analysis, and analysis with satellite data deleted. Results show that the budget is dominated by the surface fluxes, net radiation, and horizontal atmospoheric divergence.

The effect of impurities and incident angle on the secondary electron emission of Ni(110)

NASA Astrophysics Data System (ADS)

Lazar, Hadar; Patino, Marlene; Raitses, Yevgeny; Koel, Bruce E.; Gentile, Charles; Feibush, Eliot

2015-11-01

The investigation of secondary electron emission (SEE) of conducting materials used for magnetic fusion devices and plasma thrusters is important for determining device lifetime and performance. Methods to quantify the secondary electron emission from conducting materials and to characterize the effects that impurities and incident angles have on secondary electron emission were developed using 4-grid low energy electron diffraction (LEED) optics. The total secondary electron yield from a Ni(110) surface was continuously measured from the sample current as surface contamination increased from reactions with background gases in the ultrahigh vacuum chamber. Auger electron spectroscopy (AES) and temperature programmed desorption (TPD) were used to examine the composition and impurity levels on the Ni(110) surface. The total secondary electron yield was also measured at different incident angles. Thank you to the Princeton Plasma Physics Laboratory and the Department of Energy for the opportunity to work on this project through the Science Undergraduate Laboratory Internships.

The effects of impurities and incidence angle on the secondary electron emission of Ni(110)

NASA Astrophysics Data System (ADS)

Lazar, Hadar; Patino, Marlene; Raitses, Yevgeny; Koel, Bruce; Gentile, Charles; Feibush, Eliot

The investigation of secondary electron emission (SEE) of conducting materials used for magnetic fusion devices and plasma thrusters is important for determining device lifetime and performance. Methods to quantify the secondary electron emission from conducting materials and to characterize the effects that impurities and incidence angles have on secondary electron emission were developed using 4-grid low energy electron diffraction (LEED) optics. The total secondary electron yield from a Ni(110) surface was continuously measured from the sample current as surface contamination increased from reactions with background gases in the ultrahigh vacuum chamber. Auger electron spectroscopy (AES) and temperature programmed desorption (TPD) were used to examine the composition and impurity levels on the Ni(110) surface. The total secondary electron yield was also measured at different incidence angles. Thank you to the Princeton Plasma Physics Laboratory (PPPL) and the Department of Energy (DOE) for the opportunity to work on this project through the Science Undergraduate Laboratory Internships (SULI).

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.

Strengthening of surface layer of material by wave deformation multi-contact loading

NASA Astrophysics Data System (ADS)

Kirichek, A. V.; Barinov, S. V.; Aborkin, A. V.; Yashin, A. V.; Zaicev, A. A.

2018-03-01

It has been experimentally established that the possibility of multi-contact shock systems can transmit large total energy of the impact pulse to the deformation center. Thus, an increase in the number of instruments in a shock system from two to four, with the constant energy of the shock pulse, made it possible to increase the depth and the degree of hardening in the surface layer. The performance of multi-contact impact systems can be increased by 50% without degrading the hardening parameters by increasing the distance between the tools.

Diffusion dynamics of the Li+ ion on a model surface of amorphous carbon: a direct molecular orbital dynamics study.

PubMed

Tachikawa, Hiroto; Shimizu, Akira

2005-07-14

Diffusion processes of the Li+ ion on a model surface of amorphous carbon (Li+C96H24 system) have been investigated by means of the direct molecular orbital (MO) dynamics method at the semiempirical AM1 level. The total energy and energy gradient on the full-dimensional AM1 potential energy surface were calculated at each time step in the dynamics calculation. The optimized structure, where Li+ is located in the center of the cluster, was used as the initial structure at time zero. The dynamics calculation was carried out in the temperature range 100-1000 K. The calculations showed that the Li+ ion vibrates around the equilibrium point below 200 K, while the Li+ ion moves on the surface above 250 K. At intermediate temperatures (300 K < T < 400 K), the ion moves on the surface and falls in the edge regions of the cluster. At higher temperatures (600 K < T), the Li+ ion transfers freely on the surface and edge regions. The diffusion pathway of the Li+ ion was discussed on the basis of theoretical results.

Concentric nano rings observed on Al-Cu-Fe microspheres

NASA Astrophysics Data System (ADS)

Li, Chunfei; Wang, Limin; Hampikian, Helen; Bair, Matthew; Baker, Andrew; Hua, Mingjian; Wang, Qiongshu; Li, Dingqiang

2016-05-01

It is well known that when particle size is reduced, surface effect becomes important. As a result, micro/nanoparticles tend to have well defined geometric shapes to reduce total surface energy, as opposed to the irregular shapes observed in most bulk materials. The surface of such micro/nanostructures are smooth. Any deviation from a smooth surface implies an increased surface energy which is not energetically favorable. Here, we report an observation of spherical particles in an alloy of Al65Cu20Fe15 nominal composition prepared by arc melting. Such spherical particles stand out from those reported so far due to the decoration of concentric nanorings on the surface. Three models for the formation of these concentric ring patterns are suggested. The most prominent ones assume that the rings are frozen features of liquid motion which could open the door to investigate the kinetics of liquid motion on the micro/nanometer scale.

New insights into the properties of pubescent surfaces: peach fruit as a model.

PubMed

Fernández, Victoria; Khayet, Mohamed; Montero-Prado, Pablo; Heredia-Guerrero, José Alejandro; Liakopoulos, Georgios; Karabourniotis, George; Del Río, Víctor; Domínguez, Eva; Tacchini, Ignacio; Nerín, Cristina; Val, Jesús; Heredia, Antonio

2011-08-01

The surface of peach (Prunus persica 'Calrico') is covered by a dense indumentum, which may serve various protective purposes. With the aim of relating structure to function, the chemical composition, morphology, and hydrophobicity of the peach skin was assessed as a model for a pubescent plant surface. Distinct physicochemical features were observed for trichomes versus isolated cuticles. Peach cuticles were composed of 53% cutan, 27% waxes, 23% cutin, and 1% hydroxycinnamic acid derivatives (mainly ferulic and p-coumaric acids). Trichomes were covered by a thin cuticular layer containing 15% waxes and 19% cutin and were filled by polysaccharide material (63%) containing hydroxycinnamic acid derivatives and flavonoids. The surface free energy, polarity, and work of adhesion of intact and shaved peach surfaces were calculated from contact angle measurements of water, glycerol, and diiodomethane. The removal of the trichomes from the surface increased polarity from 3.8% (intact surface) to 23.6% and decreased the total surface free energy chiefly due to a decrease on its nonpolar component. The extraction of waxes and the removal of trichomes led to higher fruit dehydration rates. However, trichomes were found to have a higher water sorption capacity as compared with isolated cuticles. The results show that the peach surface is composed of two different materials that establish a polarity gradient: the trichome network, which has a higher surface free energy and a higher dispersive component, and the cuticle underneath, which has a lower surface free energy and higher surface polarity. The significance of the data concerning water-plant surface interactions is discussed within a physiological context.

New Insights into the Properties of Pubescent Surfaces: Peach Fruit as a Model1[OA

PubMed Central

Fernández, Victoria; Khayet, Mohamed; Montero-Prado, Pablo; Heredia-Guerrero, José Alejandro; Liakopoulos, Georgios; Karabourniotis, George; del Río, Víctor; Domínguez, Eva; Tacchini, Ignacio; Nerín, Cristina; Val, Jesús; Heredia, Antonio

2011-01-01

The surface of peach (Prunus persica ‘Calrico’) is covered by a dense indumentum, which may serve various protective purposes. With the aim of relating structure to function, the chemical composition, morphology, and hydrophobicity of the peach skin was assessed as a model for a pubescent plant surface. Distinct physicochemical features were observed for trichomes versus isolated cuticles. Peach cuticles were composed of 53% cutan, 27% waxes, 23% cutin, and 1% hydroxycinnamic acid derivatives (mainly ferulic and p-coumaric acids). Trichomes were covered by a thin cuticular layer containing 15% waxes and 19% cutin and were filled by polysaccharide material (63%) containing hydroxycinnamic acid derivatives and flavonoids. The surface free energy, polarity, and work of adhesion of intact and shaved peach surfaces were calculated from contact angle measurements of water, glycerol, and diiodomethane. The removal of the trichomes from the surface increased polarity from 3.8% (intact surface) to 23.6% and decreased the total surface free energy chiefly due to a decrease on its nonpolar component. The extraction of waxes and the removal of trichomes led to higher fruit dehydration rates. However, trichomes were found to have a higher water sorption capacity as compared with isolated cuticles. The results show that the peach surface is composed of two different materials that establish a polarity gradient: the trichome network, which has a higher surface free energy and a higher dispersive component, and the cuticle underneath, which has a lower surface free energy and higher surface polarity. The significance of the data concerning water-plant surface interactions is discussed within a physiological context. PMID:21685175

Effects of Surface Structure and of Embedded-Atom Pair Functionals on Adatom Diffusion on FCC Metallic Surfaces

DTIC Science & Technology

1992-11-01

total-energy calculations that this complex mechanism for diffusion can be invoked for surface self-diffusion on the (100) surface ( Kellog and...Woodland Hills, CA 91364 National Science Foundation 3 SRI International ATIN: A.B. Harvey ATIN: G. Smith Washington, DC 20550 D. Crosley D. Golden...Aeronautics and Astronautics ATTN: H. Krier ATfN: J.R. Osborn 144MEB, 1206 W. Green St. Grissom Hall Urbana, IL 61801 West Lafayette, IN 47906 The Johns

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.

77 FR 790 - Grant Lake Hydroelectric Project; Notice of Preliminary Permit Application Accepted for Filing...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-01-06

... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Project No. 13212-002] Grant Lake.... The proposed project would consist of: (1) Either (a) a 2-foot-high by 120-foot-long, concrete gravity... project reservoir, with a total storage capacity of 15,900 acre-feet and a water surface area of 1,790...

Evaluation of the Reanalysis Surface Incident Shortwave Radiation Products from NCEP, ECMWF, GSFC, and JMA using Satellite and Surface Observations

NASA Astrophysics Data System (ADS)

Zhang, X.; Liang, S.; Wang, G.; Yao, Y.; Jiang, B.; Cheng, J.

2016-12-01

Solar radiation incident at the Earth's surface (Rs) is an essential component of the total energy exchange between the atmosphere and the surface. Reanalysis data have been widely used, but a comprehensive validation using surface measurements is still highly needed. In this study, we evaluated the Rs estimates from six current representative global reanalyses [NCEP-NCAR, NCEP-DOE; CFSR; ERA-Interim; MERRA; and JRA-55] using surface measurements from different observation networks [GEBA; BSRN; GC-NET; Buoy; and CMA] (674 sites in total) and the Earth's Radiant Energy System (CERES) EBAF product from 2001 to 2009. The global mean biases between the reanalysis Rs and surface measurements at all sites ranged from 11.25 W/m2 to 49.80 W/m2. Comparing with the CERES-EBAF Rs product, all the reanalyses overestimate Rs, except for ERA-Interim, with the biases ranging from -2.98 W/m2 to 21.97 W/m2 over the globe. It was also found that the biases of cloud fraction (CF) in the reanalyses caused the overestimation of Rs. After removing the averaged bias of CERES-EBAF, weighted by the area of the latitudinal band, a global annual mean Rs values of 184.6 W/m2, 180.0 W/m2, and 182.9 W/m2 was obtained over land, ocean, and the globe, respectively.

Analysis of Drop Shapes during Electrowetting on a Dielectric

NASA Astrophysics Data System (ADS)

Daneshbod, Yousef

2005-03-01

Electrowetting refers to the electrostatic control of the interfacial energy of a liquid on a solid, primarily used for the transport of micro-liter volumes of drops on surfaces with embedded electrode arrays. In the present work, the drop is modeled as a two-dimensional lens-like conductor immersed in an infinite dielectric medium slightly above a planar conductor. A matched asymptotic expansion is used to approximate the electrostatic field surrounding the drop. The outer problem models the drop as a conducting circular segment resting on the conducting plane, each maintained at a separate constant potential. The inner problem corrects the region near the edge of the drop by modeling it as an infinite planar conducting wedge lying slightly above the conducting plane. By matching the inner and outer solutions, the charge density along the entire surface of the drop can be approximated, enabling the calculation of the total capacitance of the system. An energy minimization method similar to that of Shapiro et al. [J. Appl. Phys., 93, 5794 (2003)] is applied to the total energy consisting of the liquid/gas, liquid/solid and solid/gas surface energies, together with the electrostatic contribution, subject to the constraint that the drop volume remains constant. A modified form of the Young-Lippmann equation is thus derived that includes the contribution from the extra capacitance of the drop obtained via matched asymptotics.

Handbook of solar energy data for south-facing surfaces in the United States. Volume 2: Average hourly and total daily insolation data for 235 localities. Alaska - Montana

NASA Technical Reports Server (NTRS)

Smith, J. H.

1980-01-01

Average hourly and daily total insolation estimates for 235 United States locations are presented. Values are presented for a selected number of array tilt angles on a monthly basis. All units are in kilowatt hours per square meter.

Heat and turbulent kinetic energy budgets for surface layer cooling induced by the passage of Hurricane Frances (2004)

NASA Astrophysics Data System (ADS)

Huang, Peisheng; Sanford, Thomas B.; Imberger, JöRg

2009-12-01

Heat and turbulent kinetic energy budgets of the ocean surface layer during the passage of Hurricane Frances were examined using a three-dimensional hydrodynamic model. In situ data obtained with the Electromagnetic-Autonomous Profiling Explorer (EM-APEX) floats were used to set up the initial conditions of the model simulation and to compare to the simulation results. The spatial heat budgets reveal that during the hurricane passage, not only the entrainment in the bottom of surface mixed layer but also the horizontal water advection were important factors determining the spatial pattern of sea surface temperature. At the free surface, the hurricane-brought precipitation contributed a negligible amount to the air-sea heat exchange, but the precipitation produced a negative buoyancy flux in the surface layer that overwhelmed the instability induced by the heat loss to the atmosphere. Integrated over the domain within 400 km of the hurricane eye on day 245.71 of 2004, the rate of heat anomaly in the surface water was estimated to be about 0.45 PW (1 PW = 1015 W), with about 20% (0.09 PW in total) of this was due to the heat exchange at the air-sea interface, and almost all the remainder (0.36 PW) was downward transported by oceanic vertical mixing. Shear production was the major source of turbulent kinetic energy amounting 88.5% of the source of turbulent kinetic energy, while the rest (11.5%) was attributed to the wind stirring at sea surface. The increase of ocean potential energy due to vertical mixing represented 7.3% of the energy deposited by wind stress.

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

Accurate double many-body expansion potential energy surface of HS2A2A‧) by scaling the external correlation

NASA Astrophysics Data System (ADS)

Lu-Lu, Zhang; Yu-Zhi, Song; Shou-Bao, Gao; Yuan, Zhang; Qing-Tian, Meng

2016-05-01

A globally accurate single-sheeted double many-body expansion potential energy surface is reported for the first excited state of HS2 by fitting the accurate ab initio energies, which are calculated at the multireference configuration interaction level with the aug-cc-pVQZ basis set. By using the double many-body expansion-scaled external correlation method, such calculated ab initio energies are then slightly corrected by scaling their dynamical correlation. A grid of 2767 ab initio energies is used in the least-square fitting procedure with the total root-mean square deviation being 1.406 kcal·mol-1. The topographical features of the HS2(A2A‧) global potential energy surface are examined in detail. The attributes of the stationary points are presented and compared with the corresponding ab initio results as well as experimental and other theoretical data, showing good agreement. The resulting potential energy surface of HS2(A2A‧) can be used as a building block for constructing the global potential energy surfaces of larger S/H molecular systems and recommended for dynamic studies on the title molecular system. Project supported by the National Natural Science Foundation of China (Grant No. 11304185), the Taishan Scholar Project of Shandong Province, China, the Shandong Provincial Natural Science Foundation, China (Grant No. ZR2014AM022), the Shandong Province Higher Educational Science and Technology Program, China (Grant No. J15LJ03), the China Postdoctoral Science Foundation (Grant No. 2014M561957), and the Post-doctoral Innovation Project of Shandong Province, China (Grant No. 201402013).

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.

Neutrons on a surface of liquid helium

NASA Astrophysics Data System (ADS)

Grigoriev, P. D.; Zimmer, O.; Grigoriev, A. D.; Ziman, T.

2016-08-01

We investigate the possibility of ultracold neutron (UCN) storage in quantum states defined by the combined potentials of the Earth's gravity and the neutron optical repulsion by a horizontal surface of liquid helium. We analyze the stability of the lowest quantum state, which is most susceptible to perturbations due to surface excitations, against scattering by helium atoms in the vapor and by excitations of the liquid, comprised of ripplons, phonons, and surfons. This is an unusual scattering problem since the kinetic energy of the neutron parallel to the surface may be much greater than the binding energies perpendicular. The total scattering time of these UCNs at 0.7 K is found to exceed 1 h, and rapidly increases with decreasing temperature. Such low scattering rates should enable high-precision measurements of the sequence of discrete energy levels, thus providing improved tests of short-range gravity. The system might also be useful for neutron β -decay experiments. We also sketch new experimental propositions for level population and trapping of ultracold neutrons above a flat horizontal mirror.

Catalysis in the Diels-Alder Cycloaddition of Biomass-Derived Furan and Methyl Acrylate by Transition Metal Oxide Surfaces.

NASA Astrophysics Data System (ADS)

Salavati-Fard, Taha; Jenness, Glen; Caratzoulas, Stavros; Doren, Douglas

Using computational methods, the catalytic effects of oxide surfaces on the Diels-Alder reaction between biomass-derived furan and methyl acrylate are investigated. The cycloadduct can be dehydrated later to produce methyl benzoic which is an important step toward benzoic acid production. Different systems such as clean, partially hydroxylated and fully hydroxylated ZrO2 are considered. The Langmuir and Eley-Rideal mechanisms are studied, as well. Our calculations show that the oxide surfaces catalyze the reaction significantly through the interaction of metal sites with the electron-poor reactant. The calculations are interpreted by making use of the total and projected electronic density of states and band structure of the catalyst. This material is based on work supported as part of the Catalysis Center for Energy Innovation, 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-SC0001004.

The perturbation energy: A missing key to understand the “nobleness” of bulk gold

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

Alcántara Ortigoza, Marisol, E-mail: Marisol.AlcantaraOrtigoza@ucf.edu; Stolbov, Sergey, E-mail: Sergey.Stolbov@ucf.edu

2015-05-21

The nobleness of gold surfaces has been appreciated since long before the beginning of recorded history. Yet, the origin of this phenomenon remains open because the so far existing explanations either incorrectly imply that silver should be the noblest metal or would fail to predict the dissolution of Au in aqua regia. Here, based on our analyses of oxygen adsorption, we advance that bulk gold’s unique resistance to oxidation is traced to the large energy cost associated with the perturbation its surfaces undergo upon adsorption of highly electronegative species. This fact is related to the almost totally filled d-band ofmore » Au and relativistic effects, but does not imply that the strength of the adsorbate-Au bond is weak. The magnitude of the structural and charge-density perturbation energy upon adsorption of atomic oxygen—which is largest for Au—is assessed from first-principles calculations and confirmed via a multiple regression analysis of the binding energy of oxygen on metal surfaces.« less

Electronic and total energy properties of ternary and quaternary semiconductor compounds, alloys, and superlattices: Theoretical study of Cu/graphite bonding

NASA Technical Reports Server (NTRS)

Lambrecht, Walter R. L.

1992-01-01

The goals of the research were to provide a fundamental science basis for why the bonding of Cu to graphite is weak, to critically evaluate the previous analysis of the wetting studies with particular regard to the values used for the surface energies of Cu and graphite, and to make recommendations for future experiments or other studies which could advance the understanding and solution of this technological problem. First principles electronic structure calculations were used to study the problem. These are based on density functional theory in the local density approximation and the use of the linear muffin-tin orbital band structure method. Calculations were performed for graphite monolayers, single crystal graphite with the hexagonal AB stacking, bulk Cu, Cu(111) surface, and Cu/graphite superlattices. The study is limited to the basal plane of graphite because this is the graphite plane exposed to Cu and graphite surface energies and combined with the measured contact angles to evaluate the experimental adhesion energy.

Predicting Envelope Leakage in Attached Dwellings

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

Faakye, O.; Arena, L.; Griffiths, D.

2013-07-01

The most common method for measuring air leakage is to use a single blower door to pressurize and/or depressurize the test unit. In detached housing, the test unit is the entire home and the single blower door measures air leakage to the outside. In attached housing, this 'single unit', 'total', or 'solo' test method measures both the air leakage between adjacent units through common surfaces as well air leakage to the outside. Measuring and minimizing this total leakage is recommended to avoid indoor air quality issues between units, reduce energy losses to the outside, reduce pressure differentials between units, andmore » control stack effect. However, two significant limitations of the total leakage measurement in attached housing are: for retrofit work, if total leakage is assumed to be all to the outside, the energy benefits of air sealing can be significantly over predicted; for new construction, the total leakage values may result in failing to meet an energy-based house tightness program criterion. The scope of this research is to investigate an approach for developing a viable simplified algorithm that can be used by contractors to assess energy efficiency program qualification and/or compliance based upon solo test results.« less

Jacob's Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties.

PubMed

Vega, Lorena; Ruvireta, Judit; Viñes, Francesc; Illas, Francesc

2018-01-09

The present work surveys the performance of various widely used density functional theory exchange-correlation (xc) functionals in describing observable surface properties of a total of 27 transition metals with face-centered cubic (fcc), body-centered cubic (bcc), or hexagonal close-packed (hcp) crystallographic structures. A total of 81 low Miller index surfaces were considered employing slab models. Exemplary xc functionals within the three first rungs of Jacob's ladder were considered, including the Vosko-Wilk-Nusair xc functional within the local density approximation, the Perdew-Burke-Ernzerhof (PBE) functional within the generalized gradient approximation (GGA), and the Tao-Perdew-Staroverov-Scuseria functional as a meta-GGA functional. Hybrids were excluded in the survey because they are known to fail in properly describing metallic systems. In addition, two variants of PBE were considered, PBE adapted for solids (PBEsol) and revised PBE (RPBE), aimed at improving adsorption energies. Interlayer atomic distances, surface energies, and surface work functions were chosen as the scrutinized properties. A comparison with available experimental data, including single-crystal and polycrystalline values, shows that no xc functional is best at describing all of the surface properties. However, in statistical mean terms the PBEsol xc functional is advised, while PBE is recommended when considering both bulk and surface properties. On the basis of the present results, a discussion of adapting GGA functionals to the treatment of metallic surfaces in an alternative way to meta-GGA or hybrids is provided.

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.

Modeling large-scale human alteration of land surface hydrology and climate

NASA Astrophysics Data System (ADS)

Pokhrel, Yadu N.; Felfelani, Farshid; Shin, Sanghoon; Yamada, Tomohito J.; Satoh, Yusuke

2017-12-01

Rapidly expanding human activities have profoundly affected various biophysical and biogeochemical processes of the Earth system over a broad range of scales, and freshwater systems are now amongst the most extensively altered ecosystems. In this study, we examine the human-induced changes in land surface water and energy balances and the associated climate impacts using a coupled hydrological-climate model framework which also simulates the impacts of human activities on the water cycle. We present three sets of analyses using the results from two model versions—one with and the other without considering human activities; both versions are run in offline and coupled mode resulting in a series of four experiments in total. First, we examine climate and human-induced changes in regional water balance focusing on the widely debated issue of the desiccation of the Aral Sea in central Asia. Then, we discuss the changes in surface temperature as a result of changes in land surface energy balance due to irrigation over global and regional scales. Finally, we examine the global and regional climate impacts of increased atmospheric water vapor content due to irrigation. Results indicate that the direct anthropogenic alteration of river flow in the Aral Sea basin resulted in the loss of 510 km3 of water during the latter half of the twentieth century which explains about half of the total loss of water from the sea. Results of irrigation-induced changes in surface energy balance suggest a significant surface cooling of up to 3.3 K over 1° grids in highly irrigated areas but a negligible change in land surface temperature when averaged over sufficiently large global regions. Results from the coupled model indicate a substantial change in 2 m air temperature and outgoing longwave radiation due to irrigation, highlighting the non-local (regional and global) implications of irrigation. These results provide important insights on the direct human alteration of land surface water and energy balances, highlighting the need to incorporate human activities such as irrigation into the framework of global climate models and Earth system models for better prediction of future changes under increasing human influence and continuing global climate change.

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.

Study of the surface activation of ETFE by low energy (keV) Si and N bombardment

NASA Astrophysics Data System (ADS)

Parada, M. A.; de Almeida, A.; Muntele, C.; Muntele, I.; Delalez, N.; Ila, D.

2005-12-01

The ethylenetetrafluoroethylene (ETFE) is a polymer formed by alternating ethylene and tetrafluoroethylene segments. It can be applied in the field of medical physics as intra venous catheters and as radiation dosimeters. The increasing application of polymeric materials in technological and scientific fields has motivated the use of surface treatments to modify the physical and chemical properties of polymer surfaces. When a material is exposed to ionizing radiation, it suffers damage leading to surface activation depending on the type, energy and intensity of the applied radiation. In order to determine the radiation damage and the surface activation mechanism ETFE films were bombarded with keV Si and N at various fluences. The bombarded film was also analyzed with optical absorption photospectrometry (OAP), Raman and Fourier transform infrared-attenuated total reflectance (FTIR-ATR) spectroscopy showing quantitatively the chemical nature at the damage caused by the Si and N bombardment.

Surface properties of poly(acrylonitrile) (PAN) precipitation polymerized in supercritical CO2 and the influence of the molecular weight.

PubMed

Shen, Qing; Gu, Qing-Feng; Hu, Jian-Feng; Teng, Xin-Rong; Zhu, Yun-Feng

2003-11-15

In this paper, the surface properties, e.g., the total surface free energy and the related Lifshitz-van der Waals and Lewis acid-base components, of polyacrylonitrile (PAN) precipitation polymerized in supercritical CO(2) have been characterized. Moreover, the influence of molecular weight varying has been also investigated. Results show that the surface properties of PAN resulting from supercritical CO(2) are different from those obtained by the conventional method. Of these data, one important finding is that the supercritical CO(2) PAN seems to decrease the surface free energy with the increased molecular weight. Based on previous recorded NMR spectra of this PAN and especially compared to commercial PAN, such phenomena are discussed and ascribed to an increase of the H-bonds and a reduction of the isotacticity in the supercritical CO(2) condition for PAN.

Digital 3D Microstructure Analysis of Concrete using X-Ray Micro Computed Tomography SkyScan 1173: A Preliminary Study

NASA Astrophysics Data System (ADS)

Latief, F. D. E.; Mohammad, I. H.; Rarasati, A. D.

2017-11-01

Digital imaging of a concrete sample using high resolution tomographic imaging by means of X-Ray Micro Computed Tomography (μ-CT) has been conducted to assess the characteristic of the sample’s structure. A standard procedure of image acquisition, reconstruction, image processing of the method using a particular scanning device i.e., the Bruker SkyScan 1173 High Energy Micro-CT are elaborated. A qualitative and a quantitative analysis were briefly performed on the sample to deliver some basic ideas of the capability of the system and the bundled software package. Calculation of total VOI volume, object volume, percent of object volume, total VOI surface, object surface, object surface/volume ratio, object surface density, structure thickness, structure separation, total porosity were conducted and analysed. This paper should serve as a brief description of how the device can produce the preferred image quality as well as the ability of the bundled software packages to help in performing qualitative and quantitative analysis.

Calculation of Stress Intensity Factors for Interfacial Cracks in Fiber Metal Laminates

NASA Technical Reports Server (NTRS)

Wang, John T.

2009-01-01

Stress intensity factors for interfacial cracks in Fiber Metal Laminates (FML) are computed by using the displacement ratio method recently developed by Sun and Qian (1997, Int. J. Solids. Struct. 34, 2595-2609). Various FML configurations with single and multiple delaminations subjected to different loading conditions are investigated. The displacement ratio method requires the total energy release rate, bimaterial parameters, and relative crack surface displacements as input. Details of generating the energy release rates, defining bimaterial parameters with anisotropic elasticity, and selecting proper crack surface locations for obtaining relative crack surface displacements are discussed in the paper. Even though the individual energy release rates are nonconvergent, mesh-size-independent stress intensity factors can be obtained. This study also finds that the selection of reference length can affect the magnitudes and the mode mixity angles of the stress intensity factors; thus, it is important to report the reference length used with the calculated stress intensity factors.

The role of confined collagen geometry in decreasing nucleation energy barriers to intrafibrillar mineralization

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

Kim, Doyoon; Lee, Byeongdu; Thomopoulos, Stavros

Mineralization of collagen is critical for the mechanical functions of bones and teeth. Calcium phosphate nucleation in collagenous structures follows distinctly different patterns in highly confined gap regions (nanoscale confinement) than in less confined extrafibrillar spaces (microscale confinement). Although the mechanism(s) driving these differences are still largely unknown, differences in the free energy for nucleation may explain these two mineralization behaviors. Here, we report on experimentally obtained nucleation energy barriers to intra- and extrafibrillar mineralization, using in situ X-ray scattering observations and classical nucleation theory. Polyaspartic acid, an extrafibrillar nucleation inhibitor, increases interfacial energies between nuclei and mineralization fluids. Inmore » contrast, the confined gap spaces inside collagen fibrils lower the energy barrier by reducing the reactive surface area of nuclei, decreasing the surface energy penalty. The confined gap geometry, therefore, guides the two-dimensional morphology and structure of bioapatite and changes the nucleation pathway by reducing the total energy barrier.« less

The role of confined collagen geometry in decreasing nucleation energy barriers to intrafibrillar mineralization

DOE PAGES

Kim, Doyoon; Lee, Byeongdu; Thomopoulos, Stavros; ...

2018-03-06

Mineralization of collagen is critical for the mechanical functions of bones and teeth. Calcium phosphate nucleation in collagenous structures follows distinctly different patterns in highly confined gap regions (nanoscale confinement) than in less confined extrafibrillar spaces (microscale confinement). Although the mechanism(s) driving these differences are still largely unknown, differences in the free energy for nucleation may explain these two mineralization behaviors. Here, we report on experimentally obtained nucleation energy barriers to intra- and extrafibrillar mineralization, using in situ X-ray scattering observations and classical nucleation theory. Polyaspartic acid, an extrafibrillar nucleation inhibitor, increases interfacial energies between nuclei and mineralization fluids. Inmore » contrast, the confined gap spaces inside collagen fibrils lower the energy barrier by reducing the reactive surface area of nuclei, decreasing the surface energy penalty. The confined gap geometry, therefore, guides the two-dimensional morphology and structure of bioapatite and changes the nucleation pathway by reducing the total energy barrier.« less

Detailed study of the water trimer potential energy surface

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

Fowler, J.E.; Schaefer, H.F. III

The potential energy surface of the water trimer has been studied through the use of ab initio quantum mechanical methods. Five stationary points were located, including one minimum and two transition states. All geometries were optimized at levels up to the double-[Zeta] plus polarization plus diffuse (DZP + diff) single and double excitation coupled cluster (CCSD) level of theory. CCSD single energy points were obtained for the minimum, two transition states, and the water monomer using the triple-[Zeta] plus double polarization plus diffuse (TZ2P + diff) basis at the geometries predicted by the DZP + diff CCSD method. Reported aremore » the following: geometrical parameters, total and relative energies, harmonic vibrational frequencies and infrared intensities for the minimum, and zero point vibrational energies for the minimum, two transition states, and three separated water molecules. 27 refs., 5 figs., 10 tabs.« less

Surface Properties of PEMFC Gas Diffusion Layers

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

WoodIII, David L; Rulison, Christopher; Borup, Rodney

2010-01-01

The wetting properties of PEMFC Gas Diffusion Layers (GDLs) were quantified by surface characterization measurements and modeling of material properties. Single-fiber contact-angle and surface energy (both Zisman and Owens-Wendt) data of a wide spectrum of GDL types is presented to delineate the effects of hydrophobic post-processing treatments. Modeling of the basic sessile-drop contact angle demonstrates that this value only gives a fraction of the total picture of interfacial wetting physics. Polar forces are shown to contribute 10-20 less than dispersive forces to the composite wetting of GDLs. Internal water contact angles obtained from Owens-Wendt analysis were measured at 13-19 highermore » than their single-fiber counterparts. An inverse relationship was found between internal contact angle and both Owens-Wendt surface energy and % polarity of the GDL. The most sophisticated PEMFC mathematical models use either experimentally measured capillary pressures or the standard Young-Laplace capillary-pressure equation. Based on the results of the Owens-Wendt analysis, an advancement to the Young-Laplace equation is proposed for use in these mathematical models, which utilizes only solid surface energies and fractional surface coverage of fluoropolymer. Capillary constants for the spectrum of analyzed GDLs are presented for the same purpose.« less

"Vibrational bonding": a new type of chemical bond is discovered.

PubMed

Rhodes, Christopher J; Macrae, Roderick M

2015-01-01

A long-sought but elusive new type of chemical bond, occurring on a minimum-free, purely repulsive potential energy surface, has recently been convincingly shown to be possible on the basis of high-level quantum-chemical calculations. This type of bond, termed a vibrational bond, forms because the total energy, including the dynamical energy of the nuclei, is lower than the total energy of the dissociated products, including their vibrational zero-point energy. For this to be the case, the ZPE of the product molecule must be very high, which is ensured by replacing a conventional hydrogen atom with its light isotope muonium (Mu, mass = 1/9 u) in the system Br-H-Br, a natural transition state in the reaction between Br and HBr. A paramagnetic species observed in the reaction Mu +Br2 has been proposed as a first experimental sighting of this species, but definitive identification remains challenging.

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

Decadal evolution of the surface energy budget during the fast warming and global warming hiatus periods in the ERA-interim

NASA Astrophysics Data System (ADS)

Hu, Xiaoming; Sejas, Sergio A.; Cai, Ming; Taylor, Patrick C.; Deng, Yi; Yang, Song

2018-05-01

The global-mean surface temperature has experienced a rapid warming from the 1980s to early-2000s but a muted warming since, referred to as the global warming hiatus in the literature. Decadal changes in deep ocean heat uptake are thought to primarily account for the rapid warming and subsequent slowdown. Here, we examine the role of ocean heat uptake in establishing the fast warming and warming hiatus periods in the ERA-Interim through a decomposition of the global-mean surface energy budget. We find the increase of carbon dioxide alone yields a nearly steady increase of the downward longwave radiation at the surface from the 1980s to the present, but neither accounts for the fast warming nor warming hiatus periods. During the global warming hiatus period, the transfer of latent heat energy from the ocean to atmosphere increases and the total downward radiative energy flux to the surface decreases due to a reduction of solar absorption caused primarily by an increase of clouds. The reduction of radiative energy into the ocean and the surface latent heat flux increase cause the ocean heat uptake to decrease and thus contribute to the slowdown of the global-mean surface warming. Our analysis also finds that in addition to a reduction of deep ocean heat uptake, the fast warming period is also driven by enhanced solar absorption due predominantly to a decrease of clouds and by enhanced longwave absorption mainly attributed to the air temperature feedback.

Oxygen interaction with disordered and nanostructured Ag(001) surfaces

NASA Astrophysics Data System (ADS)

Vattuone, L.; Burghaus, U.; Savio, L.; Rocca, M.; Costantini, G.; Buatier de Mongeot, F.; Boragno, C.; Rusponi, S.; Valbusa, U.

2001-08-01

We investigated O2 adsorption on Ag(001) in the presence of defects induced by Ne+ sputtering at different crystal temperatures, corresponding to different surface morphologies recently identified by scanning tunneling microscopy. The gas-phase molecules were dosed with a supersonic molecular beam. The total sticking coefficient and the total uptake were measured with the retarded reflector method, while the adsorption products were characterized by high resolution electron energy loss spectroscopy. We find that, for the sputtered surfaces, both sticking probability and total O2 uptake decrease. Molecular adsorption takes place also for heavily damaged surfaces but, contrary to the flat surface case, dissociation occurs already at a crystal temperature, T, of 105 K. The internal vibrational frequency of the O2 admolecules indicates that two out of the three O2- moieties present on the flat Ag(001) surface are destabilized by the presence of defects. The dissociation probability depends on surface morphology and drops for sputtering temperatures larger than 350 K, i.e., when surface mobility prevails healing the defects. The latter, previously identified with kink sites, are saturated at large O2 doses. The vibrational frequency of the oxygen adatoms, produced by low temperature dissociation, indicates the formation of at least two different adatom moieties, which we tentatively assign to oxygen atoms at kinks and vacancies.

Experimental and theoretical studies on solar energy for energy conversion

NASA Technical Reports Server (NTRS)

Thomas, A. P.; Thekaekara, M. P.

1976-01-01

This paper presents the results of investigations made experimentally and theoretically to evaluate the various parameters that affect the amount of solar energy received on a collector surface. Measurements were made over a long period of time using both pyranometer and pyrheliometer. Computation of spectral and total irradiance at ground level have been made for a large variety of combinations of atmospheric parameters for ozone density, precipitable water vapor, turbidity-coefficients and air mass. A study of the air mass as a function of irradiance measured at GSFC, and comparison of the data with the computed values of total direct solar irradiance for various parameters indicate that turbidity changes with time of the day; atmospheric opacity is less in the afternoon than in the morning.

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

Uryupin, S A; Frolov, A A

We have developed a theory of generation of low-frequency radiation and surface waves under the pondermotive action of a femtosecond laser pulse irradiating a conductor along the normal and focused by a cylindrical lens. It is shown that for the chosen focusing method and specified values of laser pulse duration and flux density it is possible to significantly increase the total energy of both surface waves and low-frequency radiation. (terahertz radiation)

Effect of Collagen Matrix Saturation on the Surface Free Energy of Dentin using Different Agents.

PubMed

de Almeida, Leopoldina de Fátima Dantas; Souza, Samilly Evangelista; Sampaio, Aline Araújo; Cavalcanti, Yuri Wanderley; da Silva, Wander José; Del Bel Cur, Altair A; Hebling, Josimeri

2015-07-01

The surface free energy of conditioned-dentin is one of the factors that interfere with monomeric infiltration of the interfibrillar spaces. Saturation of the tooth matrix with different substances may modulate this energy and, consequently, the wettability of the dentin. To evaluate the influence of different substances used to saturate conditioned-dentin on surface free energy (SFE) of this substrate. Dentin blocks (4 × 7 × 1 mm, n = 6/ group), obtained from the roots of bovine incisors, were etched using phosphoric acid for 15 seconds, rinsed and gently dried. The surfaces were treated for 60 seconds with: ultra-purified water (H20-control); ethanol (EtOH), acetone (ACT), chlorhexidine (CHX), ethylenediaminetetraacetic acid (EDTA); or sodium hypochlorite (NaOCl). The tooth surfaces were once again dried with absorbent paper and prepared for SFE evaluation using three standards: water, formamide and bromonaphthalene. Analysis of variance (ANOVA) and Dunnet's tests (a = 0.05) were applied to the data. Ethylenediaminetetraacetic acid was the only substance that caused a change to the contact angle for the standards water and formamide, while only EtOH influenced the angles formed between formamide and the dentin surface. None of the substances exerted a significant effect for bromonaphtha-lene. In comparison to the control, only EDTA and NaOCl altered both polar components of the SFE. Total SFE was increased by saturation of the collagen matrix by EDTA and reduced when NaOCl was used. Saturation of the collagen matrix by EDTA and EtOH changed the surface free energy of the dentin. In addition, the use of NaOCl negatively interfered with the properties evaluated. The increase of surface free energy and wettability of the dentin surface would allow higher penetration of the the adhesive system, which would be of importance to the clinical success of resin-dentin union.

Rotational excitations in para-H2+para-H2 collisions: full- and reduced-dimensional quantum wave packet studies comparing different potential energy surfaces.

PubMed

Otto, Frank; Gatti, Fabien; Meyer, Hans-Dieter

2008-02-14

We study the process of rotational excitation in the collisions of para-H(2) with para-H(2) by propagating wave packets with the multiconfiguration time-dependent Hartree (MCTDH) algorithm. Transition probabilities are then calculated by the method of Tannor and Weeks based on time-correlation functions. Calculations were carried out up to a total angular momentum of J=70 to compute integral cross sections up to 1.2 eV in collision energy and thermal rate coefficients from 100 to 3000 K. The process is studied on the full-dimensional potential energy surface of Boothroyd-Martin-Keogh-Peterson (BMKP) as well as on the rigid rotor surface of Diep and Johnson. We test the validity of the rigid rotor approximation by also considering two rigid rotor restrictions of the BMKP potential energy surface (PES). Additionally, we investigate a variant of the BMKP PES suggested by Pogrebnya and Clary [Chem. Phys. Lett. 363, 523 (2002)] with reduced anisotropy. We compare our results with previous theoretical data for the cross sections and with experimental data for the rate coefficients at low temperatures.

The Energy Budget of the Polar Atmosphere in MERRA

NASA Technical Reports Server (NTRS)

Cullather, Richard I.; Bosilovich, Michael G.

2010-01-01

Components of the atmospheric energy budget from the Modern Era Retrospective-analysis for Research and Applications (MERRA) are evaluated in polar regions for the period 1979-2005 and compared with previous estimates, in situ observations, and contemporary reanalyses. Closure of the energy budget is reflected by the analysis increments term, which results from virtual enthalpy and latent heating contributions and averages -11 W/sq m over the north polar cap and -22 W/sq m over the south polar cap. Total energy tendency and energy convergence terms from MERRA agree closely with previous study for northern high latitudes but convergence exceeds previous estimates for the south polar cap by 46 percent. Discrepancies with the Southern Hemisphere transport are largest in autumn and may be related to differences in topography with earlier reanalyses. For the Arctic, differences between MERRA and other sources in TOA and surface radiative fluxes maximize in May. These differences are concurrent with the largest discrepancies between MERRA parameterized and observed surface albedo. For May, in situ observations of the upwelling shortwave flux in the Arctic are 80 W/sq m larger than MERRA, while the MERRA downwelling longwave flux is underestimated by 12 W/sq m throughout the year. Over grounded ice sheets, the annual mean net surface energy flux in MERRA is erroneously non-zero. Contemporary reanalyses from the Climate Forecast Center (CFSR) and the Interim Re-Analyses of the European Centre for Medium Range Weather Forecasts (ERA-I) are found to have better surface parameterizations, however these collections are also found to have significant discrepancies with observed surface and TOA energy fluxes. Discrepancies among available reanalyses underscore the challenge of reproducing credible estimates of the atmospheric energy budget in polar regions.

Phase space barriers and dividing surfaces in the absence of critical points of the potential energy: Application to roaming in ozone

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

Mauguière, Frédéric A. L., E-mail: frederic.mauguiere@bristol.ac.uk; Collins, Peter, E-mail: peter.collins@bristol.ac.uk; Wiggins, Stephen, E-mail: stephen.wiggins@mac.com

We examine the phase space structures that govern reaction dynamics in the absence of critical points on the potential energy surface. We show that in the vicinity of hyperbolic invariant tori, it is possible to define phase space dividing surfaces that are analogous to the dividing surfaces governing transition from reactants to products near a critical point of the potential energy surface. We investigate the problem of capture of an atom by a diatomic molecule and show that a normally hyperbolic invariant manifold exists at large atom-diatom distances, away from any critical points on the potential. This normally hyperbolic invariantmore » manifold is the anchor for the construction of a dividing surface in phase space, which defines the outer or loose transition state governing capture dynamics. We present an algorithm for sampling an approximate capture dividing surface, and apply our methods to the recombination of the ozone molecule. We treat both 2 and 3 degrees of freedom models with zero total angular momentum. We have located the normally hyperbolic invariant manifold from which the orbiting (outer) transition state is constructed. This forms the basis for our analysis of trajectories for ozone in general, but with particular emphasis on the roaming trajectories.« less

Electronic properties of the interface between hexadecafluoro copper phthalocyanine and unsubstituted copper phthalocyanine films

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

Komolov, A. S., E-mail: akomolov07@ya.ru; Lazneva, E. F.; Pshenichnyuk, S. A.

2013-07-15

The formation of an interface during the deposition of unsubstituted copper phthalocyanine (CuPc) films on the surface of hexadecafluoro copper phthalocyanine (F{sub 16}-CuPc) films is studied. An incident low-energy electron beam with energies from 0 to 25 eV is used to test the surface under study according to the very-low-energy electron-diffraction technique (VLEED) in the mode of total current spectroscopy. For F{sub 16}-CuPc films, the structure of the maxima in the total current spectra and its main differences from the structure of the maxima for the CuPc film are determined in the energy range from 5 to 15 eV abovemore » the Fermi level. The differences in the structure of vacant electron orbitals for CuPc and F{sub 16}-CuPc are also revealed using density functional theory calculations. As a result of an analysis of variations in the intensities of the total current spectra of the CuPc and F{sub 16}-CuPc films, it is assumed that an intermediate layer up to 1 nm thick appears during the formation of an interface between these films, which is characterized by a spread of the features in the total current spectrum. The height, width, and change in the work function are determined for the studied F{sub 16}-CuPc/NuPc interface barrier. A decrease in the level of vacuum by 0.7 eV occurs in the boundary region, which corresponds to electron density transfer from the CuPc film toward the F{sub 16}-CuPc substrate.« less

A new setup for the investigation of swift heavy ion induced particle emission and surface modifications

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

Meinerzhagen, F.; Breuer, L.; Bukowska, H.

2016-01-15

The irradiation with fast ions with kinetic energies of >10 MeV leads to the deposition of a high amount of energy along their trajectory (up to several ten keV/nm). The energy is mainly transferred to the electronic subsystem and induces different secondary processes of excitations, which result in significant material modifications. A new setup to study these ion induced effects on surfaces will be described in this paper. The setup combines a variable irradiation chamber with different techniques of surface characterizations like scanning probe microscopy, time-of-flight secondary ion, and neutral mass spectrometry, as well as low energy electron diffraction undermore » ultra high vacuum conditions, and is mounted at a beamline of the universal linear accelerator (UNILAC) of the GSI facility in Darmstadt, Germany. Here, samples can be irradiated with high-energy ions with a total kinetic energy up to several GeVs under different angles of incidence. Our setup enables the preparation and in situ analysis of different types of sample systems ranging from metals to insulators. Time-of-flight secondary ion mass spectrometry enables us to study the chemical composition of the surface, while scanning probe microscopy allows a detailed view into the local electrical and morphological conditions of the sample surface down to atomic scales. With the new setup, particle emission during irradiation as well as persistent modifications of the surface after irradiation can thus be studied. We present first data obtained with the new setup, including a novel measuring protocol for time-of-flight mass spectrometry with the GSI UNILAC accelerator.« less

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.

Supporting Energy-Related Societal Applications Using NASA's Satellite and Modeling Data

NASA Technical Reports Server (NTRS)

Stackhouse, Paul W., Jr.; Whitlock, C. H.; Chandler, W. S.; Hoell, J. M.; Zhang, T.; Mikovitz, J. C.; Leng, G. S.; Lilienthal, P.

2006-01-01

Improvements to NASA Surface Meteorology and Solar Energy (SSE) web site are now being made through the Prediction of Worldwide Energy Resource (POWER) project under NASA Science Mission Directorate Applied Science Energy Management Program. The purpose of this project is to tailor NASA Science Mission results for energy sector applications and decision support systems. The current status of SSE and research towards upgrading estimates of total, direct and diffuse solar irradiance from NASA satellite measurements and analysis are discussed. Part of this work involves collaborating with partners such as the National Renewable Energy Laboratory (NREL) and the Natural Resources Canada (NRCan). Energy Management and POWER plans including historic, near-term and forecast datasets are also overviewed.

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

The deep, hot biosphere.

PubMed

Gold, T

1992-07-01

There are strong indications that microbial life is widespread at depth in the crust of the Earth, just as such life has been identified in numerous ocean vents. This life is not dependent on solar energy and photosynthesis for its primary energy supply, and it is essentially independent of the surface circumstances. Its energy supply comes from chemical sources, due to fluids that migrate upward from deeper levels in the Earth. In mass and volume it may be comparable with all surface life. Such microbial life may account for the presence of biological molecules in all carbonaceous materials in the outer crust, and the inference that these materials must have derived from biological deposits accumulated at the surface is therefore not necessarily valid. Subsurface life may be widespread among the planetary bodies of our solar system, since many of them have equally suitable conditions below, while having totally inhospitable surfaces. One may even speculate that such life may be widely disseminated in the universe, since planetary type bodies with similar subsurface conditions may be common as solitary objects in space, as well as in other solar-type systems.

Low Energy Nuclear Reaction Products at Surfaces

NASA Astrophysics Data System (ADS)

Nagel, David J.

2008-03-01

This paper examines the evidence for LENR occurring on or very near to the surface of materials. Several types of experimental indications for LENR surface reactions have been reported and will be reviewed. LENR result in two types of products, energy and the appearance of new elements. The level of instantaneous power production can be written as the product of four factors: (1) the total area of the surface on which the reactions can occur, (2) the fraction of the area that is active at any time, (3) the reaction rate, that is, the number of reactions per unit active area per second, and (4) the energy produced per reaction. Each of these factors, and their limits, are reviewed. A graphical means of relating these four factors over their wide variations has been devised. The instantaneous generation of atoms of new elements can also be written as the product of the first three factors and the new elemental mass produced per reaction. Again, a graphical means of presenting the factors and their results over many orders of magnitude has been developed.

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.

Energetic ion bombardment of Ag surfaces by C60+ and Ga+ projectiles.

PubMed

Sun, Shixin; Szakal, Christopher; Winograd, Nicholas; Wucher, Andreas

2005-10-01

The ion bombardment-induced release of particles from a metal surface is investigated using energetic fullerene cluster ions as projectiles. The total sputter yield as well as partial yields of neutral and charged monomers and clusters leaving the surface are measured and compared with corresponding data obtained with atomic projectile ions of similar impact kinetic energy. It is found that all yields are enhanced by about one order of magnitude under bombardment with the C60+ cluster projectiles compared with Ga+ ions. In contrast, the electronic excitation processes determining the secondary ion formation probability are unaffected. The kinetic energy spectra of sputtered particles exhibit characteristic differences which reflect the largely different nature of the sputtering process for both types of projectiles. In particular, it is found that under C60+ impact (1) the energy spectrum of sputtered atoms peaks at significantly lower kinetic energies than for Ga+ bombardment and (2) the velocity spectra of monomers and dimers are virtually identical, a finding which is in pronounced contrast to all published data obtained for atomic projectiles. The experimental findings are in reasonable agreement with recent molecular dynamics simulations.

Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron

NASA Astrophysics Data System (ADS)

Dragoni, Daniele; Daff, Thomas D.; Csányi, Gábor; Marzari, Nicola

2018-01-01

We show that the Gaussian Approximation Potential (GAP) machine-learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total energies, forces, and stresses obtained from density-functional theory in the generalized-gradient approximation, and comprises approximately 150,000 local atomic environments, ranging from pristine and defected bulk configurations to surfaces and generalized stacking faults with different crystallographic orientations. We find the structural, vibrational, and thermodynamic properties of the GAP model to be in excellent agreement with those obtained directly from first-principles electronic-structure calculations. There is good transferability to quantities, such as Peierls energy barriers, which are determined to a large extent by atomic configurations that were not part of the training set. We observe the benefit and the need of using highly converged electronic-structure calculations to sample a target potential energy surface. The end result is a systematically improvable potential that can achieve the same accuracy of density-functional theory calculations, but at a fraction of the computational cost.

The stability boundary of group-III transition metal diboride ScB 2 (0 0 0 1) surfaces

NASA Astrophysics Data System (ADS)

Zhao, Hui; Qin, Na

2012-01-01

Experimental observations and theoretical investigations exhibit that a group-IV(V) transition metal diboride (0 0 0 1) surface is terminated with a 1 × 1 TM(B) layer. As to a group-III transition metal diboride, we have investigated the stability boundary of ScB2 (0 0 0 1) surfaces using first principles total energy plane-wave pseudopotential method based on density functional theory. The Mulliken charge population analysis shows that Sc atoms in the second layer cannot provide B atoms in the first layer with sufficient electrons to form a complete graphene-like boron layer. We also found that the charge transfer between the first and the second layer for the B-terminated surface is more than that for Sc-terminated surface. It elucidates the reason that the outermost interlayer spacing contract more strongly in the B-terminated surface than in the Sc-terminated surface. The surface energies of both terminated ScB2 (0 0 0 1) surfaces as a function of the chemical potential of B are also calculated to check the relative stability of the two surface structures.

Thickness effects on the texture development of fluorine-doped SnO2 thin films: The role of surface and strain energy

NASA Astrophysics Data System (ADS)

Consonni, V.; Rey, G.; Roussel, H.; Bellet, D.

2012-02-01

Polycrystalline fluorine-doped SnO2 thin films have been grown by ultrasonic spray pyrolysis with a thickness varying in the range of 40 to 600 nm. A texture transition from ⟨110⟩ to ⟨100⟩ and ⟨301⟩ crystallographic orientations has experimentally been shown by x-ray diffraction measurements as film thickness is increased, showing that a process of abnormal grain growth has occurred. The texture effects are considered within a thermodynamic approach, in which the minimization of total free energy constitutes the driving force for grain growth. For very small film thickness, it is found that the ⟨110⟩ preferred orientation is due to surface energy minimization, as the (110) planes have the lowest surface energy in the rutile structure. In contrast, as film thickness is increased, the ⟨100⟩ and ⟨301⟩ crystallographic orientations are progressively predominant, owing to elastic strain energy minimization in which the anisotropic character is considered in the elastic biaxial modulus. A texture map is eventually determined, revealing the expected texture as a function of elastic strain and film thickness.

Analysis of particulate contamination on tape lift samples from the VETA optical surfaces

NASA Technical Reports Server (NTRS)

Germani, Mark S.

1992-01-01

Particulate contamination analysis was carried out on samples taken from the Verification Engineering Test Article (VETA) x-ray detection system. A total of eighteen tape lift samples were taken from the VETA optical surfaces. Initially, the samples were tested using a scanning electron microscope. Additionally, particle composition was determined by energy dispersive x-ray spectrometry. Results are presented in terms of particle loading per sample.

Assessing the performance of dispersionless and dispersion-accounting methods: helium interaction with cluster models of the TiO2(110) surface.

PubMed

de Lara-Castells, María Pilar; Stoll, Hermann; Mitrushchenkov, Alexander O

2014-08-21

As a prototypical dispersion-dominated physisorption problem, we analyze here the performance of dispersionless and dispersion-accounting methodologies on the helium interaction with cluster models of the TiO2(110) surface. A special focus has been given to the dispersionless density functional dlDF and the dlDF+Das construction for the total interaction energy (K. Pernal, R. Podeswa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 2009, 109, 263201), where Das is an effective interatomic pairwise functional form for the dispersion. Likewise, the performance of symmetry-adapted perturbation theory (SAPT) method is evaluated, where the interacting monomers are described by density functional theory (DFT) with the dlDF, PBE, and PBE0 functionals. Our benchmarks include CCSD(T)-F12b calculations and comparative analysis on the nuclear bound states supported by the He-cluster potentials. Moreover, intra- and intermonomer correlation contributions to the physisorption interaction are analyzed through the method of increments (H. Stoll, J. Chem. Phys. 1992, 97, 8449) at the CCSD(T) level of theory. This method is further applied in conjunction with a partitioning of the Hartree-Fock interaction energy to estimate individual interaction energy components, comparing them with those obtained using the different SAPT(DFT) approaches. The cluster size evolution of dispersionless and dispersion-accounting energy components is then discussed, revealing the reduced role of the dispersionless interaction and intramonomer correlation when the extended nature of the surface is better accounted for. On the contrary, both post-Hartree-Fock and SAPT(DFT) results clearly demonstrate the high-transferability character of the effective pairwise dispersion interaction whatever the cluster model is. Our contribution also illustrates how the method of increments can be used as a valuable tool not only to achieve the accuracy of CCSD(T) calculations using large cluster models but also to evaluate the performance of SAPT(DFT) methods for the physically well-defined contributions to the total interaction energy. Overall, our work indicates the excellent performance of a dlDF+Das approach in which the parameters are optimized using the smallest cluster model of the target surface to treat van der Waals adsorbate-surface interactions.

Analysis of data from Viking RPA's

NASA Technical Reports Server (NTRS)

Hanson, W. B.

1981-01-01

Measurements of the martian ionosphere performed by Viking Retarding Potential Analyzer (RPA) are reported. Viking RPA measurements of low energy electron fluxes out to 16,000 km above the Mars surface are discussed including both energy spectra and periods of continuous monitoring of the total flux above 15 ev. The mean electron current at energies greater than ev increases montonically by nearly two orders of magnitude from about 9000 km down to 700 km, but no clear signature of the bow shock is seen. The total wave power in the 2 sec measurement intervals for this current does, however, show a broad peak near 1700 km altitude. These variations in the low energy electron fluxes are related to whistler mode oscillations in the solar wind plasma. It is concluded that there may be a highly turbulent shock structure that masks a clear signature of the bow shock in the time averaged data.

Absolute binding free energies between T4 lysozyme and 141 small molecules: calculations based on multiple rigid receptor configurations

PubMed Central

Xie, Bing; Nguyen, Trung Hai; Minh, David D. L.

2017-01-01

We demonstrate the feasibility of estimating protein-ligand binding free energies using multiple rigid receptor configurations. Based on T4 lysozyme snapshots extracted from six alchemical binding free energy calculations with a flexible receptor, binding free energies were estimated for a total of 141 ligands. For 24 ligands, the calculations reproduced flexible-receptor estimates with a correlation coefficient of 0.90 and a root mean square error of 1.59 kcal/mol. The accuracy of calculations based on Poisson-Boltzmann/Surface Area implicit solvent was comparable to previously reported free energy calculations. PMID:28430432

Surface currents on the plasma-vacuum interface in MHD equilibria

NASA Astrophysics Data System (ADS)

Hanson, James D.

2016-10-01

The VMEC non-axisymmetric MHD equilibrium code can compute free-boundary equilibria. Since VMEC assumes that magnetic fields within the plasma form closed and nested flux surfaces, the plasma-vacuum interface is a flux surface, and the total magnetic field there has no normal component. VMEC imposes this condition of zero normal field using the potential formulation of Merkel, and solves a Neumann problem for the magnetic potential in the exterior region. This boundary condition necessarily admits the possibility of a surface current on the plasma-vacuum interface. While this current may be small in MHD equilibrium, this current may be readily computed in terms of a magnetic potential in both the interior and exterior regions. Examples of the surface current for VMEC equilibria will be shown. This material is based upon work supported by Auburn University and the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences under Award Number DE-FG02-03ER54692.

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.

LCGTO-Xα model cluster study for the chemisorption of CO on twofold sites of Ni surfaces

NASA Astrophysics Data System (ADS)

Jörg, H.; Rösch, N.

The cluster Ni 2CO is studied as a simplified model for the chemisorption of CO on twofold bridging sites of transition metal surfaces. Using the LCGTO-Xα method we have calculated the potential energy surface for the totally symmetric stretching motion keeping the Ni-Ni distance fixed at the bulk value. The minimum energy is found at a Ni-C distance of 1.72 Å and a C-O bond length of 1.19 Å. The vibrational frequency for the CO bond (1850 cm -1) shows reasonable agreement with EELS data (1810, 1870 cm -1), whereas the (Ni 2)-C frequency of 495 cm -1 is remarkably higher than the experimental values (380, 400 cm -1) indicating an overestimation of the chemisorption bond strength in this simple cluster model. The bonding between CO and Ni is analyzed using orbital correlations, ionization energies and Mulliken population analysis. Important bonding contributions from π backdonation are identified while the a 1 orbital manifold exhibits strong antibonding effects.

LCGTO-Xα model cluster study for the chemisorption of CO on twofold sites of Ni surfaces

NASA Astrophysics Data System (ADS)

Jörg, H.; Rösch, N.

1985-11-01

The cluster Ni 2CO is studied as a simplified model for the chemisorption of CO on twofold bridging sites of transition metal surfaces. Using the LCGTO-Xα method we have calculated the potential energy surface for the totally symmetric stretching motion keeping the NiNi distance fixed at the bulk value. The minimum energy is found at a NiC distance of 1.72 Å and a CO bond length of 1.19 Å. The vibrational frequency for the CO bond (1850 cm -1) shows reasonable agreement with EELS data (1810, 1870 cm -1), whereas the (Ni 2)C frequency of 495 cm -1 is remarkably higher than the experimental values (380, 400 cm -1) indicating an overestimation of the chemisorption bond strength in this simple cluster model. The bonding between CO and Ni is analyzed using orbital correlations, ionization energies and Mulliken population analysis. Important bonding contributions from π backdonation are identified while the a 1orbital manifold exhibits strong antibonding effects.

Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model.

PubMed

Vorobjev, Y N; Almagro, J C; Hermans, J

1998-09-01

A new method for calculating the total conformational free energy of proteins in water solvent is presented. The method consists of a relatively brief simulation by molecular dynamics with explicit solvent (ES) molecules to produce a set of microstates of the macroscopic conformation. Conformational energy and entropy are obtained from the simulation, the latter in the quasi-harmonic approximation by analysis of the covariance matrix. The implicit solvent (IS) dielectric continuum model is used to calculate the average solvation free energy as the sum of the free energies of creating the solute-size hydrophobic cavity, of the van der Waals solute-solvent interactions, and of the polarization of water solvent by the solute's charges. The reliability of the solvation free energy depends on a number of factors: the details of arrangement of the protein's charges, especially those near the surface; the definition of the molecular surface; and the method chosen for solving the Poisson equation. Molecular dynamics simulation in explicit solvent relaxes the protein's conformation and allows polar surface groups to assume conformations compatible with interaction with solvent, while averaging of internal energy and solvation free energy tend to enhance the precision. Two recently developed methods--SIMS, for calculation of a smooth invariant molecular surface, and FAMBE, for solution of the Poisson equation via a fast adaptive multigrid boundary element--have been employed. The SIMS and FAMBE programs scale linearly with the number of atoms. SIMS is superior to Connolly's MS (molecular surface) program: it is faster, more accurate, and more stable, and it smooths singularities of the molecular surface. Solvation free energies calculated with these two programs do not depend on molecular position or orientation and are stable along a molecular dynamics trajectory. We have applied this method to calculate the conformational free energy of native and intentionally misfolded globular conformations of proteins (the EMBL set of deliberately misfolded proteins) and have obtained good discrimination in favor of the native conformations in all instances.

Structure and stability of pyrophyllite edge surfaces: Effect of temperature and water chemical potential

NASA Astrophysics Data System (ADS)

Kwon, Kideok D.; Newton, Aric G.

2016-10-01

The surfaces of clay minerals, which are abundant in atmospheric mineral dust, serve as an important medium to catalyze ice nucleation. The lateral edge surface of 2:1 clay minerals is postulated to be a potential site for ice nucleation. However, experimental investigations of the edge surface structure itself have been limited compared to the basal planes of clay minerals. Density functional theory (DFT) computational studies have provided insights into the pyrophyllite edge surface. Pyrophyllite is an ideal surrogate mineral for the edge surfaces of 2:1 clay minerals as it possesses no or little structural charge. Of the two most-common hydrated edge surfaces, the AC edge, (1 1 0) surface in the monoclinic polytype notation, is predicted to be more stable than the B edge, (0 1 0) surface. These stabilities, however, were determined based on the total energies calculated at 0 K and did not consider environmental effects such as temperature and humidity. In this study, atomistic thermodynamics based on periodic DFT electronic calculations was applied to examine the effects of environmental variables on the structure and thermodynamic stability of the common edge surfaces in equilibrium with bulk pyrophyllite and water vapor. We demonstrate that the temperature-dependent vibrational energy of sorbed water molecules at the edge surface is a significant component of the surface free energy and cannot be neglected when determining the surface stability of pyrophyllite. The surface free energies were calculated as a function of temperature from 240 to 600 K and water chemical potential corresponding to conditions from ultrahigh vacuum to the saturation vapor pressure of water. We show that at lower water chemical potentials (dry conditions), the AC and B edge surfaces possessed similar stabilities; at higher chemical potentials (humid conditions) the AC edge surface was more stable than the B edge surface. At high temperatures, both surfaces showed similar stabilities regardless of the water chemical potential. The equilibrium morphology of pyrophyllite crystals is also expected to be dependent on these two environmental variables. Surface defects may impact the surface reactivity. We discuss the thermodynamic stability of a possible Si cation vacancy defect which provides additional hydroxyl group on the surface.

Image charge effects on electron capture by dust grains in dusty plasmas.

PubMed

Jung, Y D; Tawara, H

2001-07-01

Electron-capture processes by negatively charged dust grains from hydrogenic ions in dusty plasmas are investigated in accordance with the classical Bohr-Lindhard model. The attractive interaction between the electron in a hydrogenic ion and its own image charge inside the dust grain is included to obtain the total interaction energy between the electron and the dust grain. The electron-capture radius is determined by the total interaction energy and the kinetic energy of the released electron in the frame of the projectile dust grain. The classical straight-line trajectory approximation is applied to the motion of the ion in order to visualize the electron-capture cross section as a function of the impact parameter, kinetic energy of the projectile ion, and dust charge. It is found that the image charge inside the dust grain plays a significant role in the electron-capture process near the surface of the dust grain. The electron-capture cross section is found to be quite sensitive to the collision energy and dust charge.

Observation of the strain field near the Si(111) 7 x 7 surface with a new X-ray diffraction technique.

PubMed

Emoto, T; Akimoto, K; Ichimiya, A

1998-05-01

A new X-ray diffraction technique has been developed in order to measure the strain field near a solid surface under ultrahigh vacuum (UHV) conditions. The X-ray optics use an extremely asymmetric Bragg-case bulk reflection. The glancing angle of the X-rays can be set near the critical angle of total reflection by tuning the X-ray energy. Using this technique, rocking curves for Si surfaces with different surface structures, i.e. a native oxide surface, a slightly oxide surface and an Si(111) 7 x 7 surface, were measured. It was found that the widths of the rocking curves depend on the surface structures. This technique is efficient in distinguishing the strain field corresponding to each surface structure.

Direct measurement of exciton dissociation energy in polymers

NASA Astrophysics Data System (ADS)

Toušek, J.; Toušková, J.; Chomutová, R.; Paruzel, B.; Pfleger, J.

2017-01-01

Exciton dissociation energy was obtained based on the comparison of thickness of the space charge region estimated from the measurement of capacitance of prepared Schottky diode and from the measurement of photovoltage spectra. While the capacitance measurements provide information about the total width of the space charge region (SCR) the surface photovoltaic effect brings information only about the part of the SCR where electric field is sufficiently high to cause dissociation. For determination of the dissociation energy it is sufficient to find the electric potential in the SCR where the process starts.

Methanethiol chemistry on TiO 2-supported Ni clusters

NASA Astrophysics Data System (ADS)

Ozturk, O.; Park, J. B.; Black, T. J.; Rodriguez, J. A.; Hrbek, J.; Chen, D. A.

2008-10-01

The thermal decomposition of methanethiol on Ni clusters grown on TiO 2(1 1 0) was studied by temperature programmed desorption (TPD), X-ray photoelectron spectroscopy (XPS) and low energy ion scattering (LEIS). On all of the Ni surfaces investigated, methane and hydrogen were observed as gaseous products in the TPD experiments, and the only sulfur-containing species that desorbed from the surface was methanethiol itself at low temperatures. The two pathways for methanethiol reaction were hydrodesulfurization to produce methane and nonselective decomposition, which leaves atomic carbon and sulfur on the surface. From high resolution XPS studies, methyl thiolate was identified as the surface intermediate for reaction on TiO 2 and on all of the Ni surfaces investigated, similar to what is observed on single-crystal Ni surfaces. However, the binding sites for methyl thiolate on the 1 ML (monolayer) Ni clusters were different from those on the Ni clusters at coverages of 2.5 ML and higher, based on the S(2p) binding energies for methyl thiolate. No distinct changes in activity or selectivity were observed for the smaller Ni clusters grown at low coverage compared to the more film-like Ni surfaces other than what could be accounted for by changes in total surface area. Interactions between the Ni clusters and the TiO 2 support had two main effects on chemical activity. First, carbon was oxidized by oxygen from the TiO 2 lattice to produce CO at temperatures above 800 K. Second, annealing induced encapsulation of the Ni clusters by reduced TiO x and chemisorbed oxygen. At 800 K, the Ni clusters were totally encapsulated, resulting in a complete loss of methanethiol activity; partial encapsulation at 700 K caused a smaller decrease in activity accompanied by increased oxidation of carbon by lattice oxygen.

Kinematics of the Doped Quantum Vortices in Superfluid Helium Droplets

NASA Astrophysics Data System (ADS)

Bernando, Charles; Vilesov, Andrey F.

2018-05-01

Recent observation of quantum vortices in superfluid 4He droplets measuring a few hundreds of nanometers in diameter involved decoration of vortex cores by clusters containing large numbers of Xe atoms, which served as X-ray contrast agents. Here, we report on the study of the kinematics of the combined vortex-cluster system in a cylinder and in a sphere. Equilibrium states, characterized by total angular momentum, L, were found by minimizing the total energy, E, which sums from the kinetic energy of the liquid due to the vortex and due to orbiting Xe clusters, as well as solvation energy of the cluster in the droplet. Calculations show that, at small mass of the cluster, the equilibrium displacement of the system from the rotation axis is close to that for the bare vortex. However, upon decrease in L beyond certain critical value, which is larger for heavier clusters, the displacement bifurcates toward the surface region, where the motion of the system is governed by the clusters. In addition, at even smaller L, bare orbiting clusters become energetically favorable, opening the possibility for the vortex to detach from the cluster and to annihilate at the droplet's surface.

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.

Megawatt solar power systems for lunar surface operations

NASA Technical Reports Server (NTRS)

Adams, B.; Alhadeff, S.; Beard, S.; Carlile, D.; Cook, D.; Douglas, C.; Garcia, D.; Gillespie, D.; Golingo, R.; Gonzalez, D.

1990-01-01

The work presented here shows that a solar power system can provide power on the order of one megawatt to a lunar base with a fairly high specific power. The main drawback to using solar power is still the high mass, and therefore, cost of supplying energy storage through the solar night. The use of cryogenic reactant storage in a fuel cell system, however, greatly reduces the total system mass over conventional energy storage schemes.

TEM and AES investigations of the natural surface nano-oxide layer of an AISI 316L stainless steel microfibre.

PubMed

Ramachandran, Dhanya; Egoavil, Ricardo; Crabbe, Amandine; Hauffman, Tom; Abakumov, Artem; Verbeeck, Johan; Vandendael, Isabelle; Terryn, Herman; Schryvers, Dominique

2016-11-01

The chemical composition, nanostructure and electronic structure of nanosized oxide scales naturally formed on the surface of AISI 316L stainless steel microfibres used for strengthening of composite materials have been characterised using a combination of scanning and transmission electron microscopy with energy-dispersive X-ray, electron energy loss and Auger spectroscopy. The analysis reveals the presence of three sublayers within the total surface oxide scale of 5.0-6.7 nm thick: an outer oxide layer rich in a mixture of FeO.Fe 2 O 3 , an intermediate layer rich in Cr 2 O 3 with a mixture of FeO.Fe 2 O 3 and an inner oxide layer rich in nickel. © 2016 The Authors Journal of Microscopy © 2016 Royal Microscopical Society.

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

NONE

Under contract with the US Department of Energy (DE-AC22-92PCO0367), Pittsburgh Energy Technology Center, Radian Corporation has conducted a test program to collect and analyze size-fractionated stack gas particulate samples for selected inorganic hazardous air pollutants (HAPS). Specific goals of the program are (1) the collection of one-gram quantities of size-fractionated stack gas particulate matter for bulk (total) and surface chemical charactization, and (2) the determination of the relationship between particle size, bulk and surface (leachable) composition, and unit load. The information obtained from this program identifies the effects of unit load, particle size, and wet FGD system operation on themore » relative toxicological effects of exposure to particulate emissions.« less

Coupling mediated by photorefractive phase grating between visible radiation and surface plasmon polaritons in iron-doped LiNbO3 crystal slabs coated with indium-tin oxide

NASA Astrophysics Data System (ADS)

Wang, Hao; Zhao, Hua; Xu, Chao; Li, Liang; Hu, Guangwei; Zhang, Jingwen

2014-10-01

Photorefractive (PR) phase gratings were used in coupling energy between visible light and surface plasmon polaritons in indium-tin oxide (ITO)-coated iron-doped lithium niobate (Fe:LN) crystal slabs via electrostatic modification at the ITO/LN interface based on a strong photovoltaic effect. The energy coupling is considered to be responsible for several interesting observations: (1) dynamic reflectivity change from 3.25 to 37.0% of the very first reflection at the entrance slab interface, (2) total light reflectivity as high as 89%, and (3) two-dimensional diffraction patterns without external feedback needed.

Contact angle and surface free energy of experimental resin-based dental restorative materials after chewing simulation.

PubMed

Rüttermann, Stefan; Beikler, Thomas; Janda, Ralf

2014-06-01

To investigate contact angle and surface free energy of experimental dental resin composites containing novel delivery systems of polymeric hollow beads and low-surface tension agents after chewing simulation test. A delivery system of novel polymeric hollow beads differently loaded with two low-surface tension agents was used in different amounts to modify commonly formulated experimental dental resin composites. The non-modified resin was used as standard. Surface roughness Ra, contact angle Θ, total surface free energy γS, its apolar γS(LW), polar γS(AB), Lewis acid γS(+) and base γS(-) terms were determined and the results prior to and after chewing simulation test were compared. Significance was p<0.05. After chewing simulation Ra increased, Θ decreased, Ra increased for two test materials and γS decreased or remained constant for the standard or the test materials after chewing simulation. Ra of one test material was higher than of the standard, Θ and γS of the test materials remained lower than of the standard and, indicating their highly hydrophobic character (Θ≈60-75°, γS≈30mJm(-2)). γS(LW), and γS(-) of the test materials were lower than of the standard. Some of the test materials had lower γS(AB) and γS(+) than of the standard. Delivery systems based on novel polymeric hollow beads highly loaded with low-surface tension agents were found to significantly increase contact angle and thus to reduce surface free energy of experimental dental resin composites prior to and after chewing simulation test. Copyright © 2014 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Rate coefficients from quantum and quasi-classical cumulative reaction probabilities for the S(1D) + H2 reaction

NASA Astrophysics Data System (ADS)

Jambrina, P. G.; Lara, Manuel; Menéndez, M.; Launay, J.-M.; Aoiz, F. J.

2012-10-01

Cumulative reaction probabilities (CRPs) at various total angular momenta have been calculated for the barrierless reaction S(1D) + H2 → SH + H at total energies up to 1.2 eV using three different theoretical approaches: time-independent quantum mechanics (QM), quasiclassical trajectories (QCT), and statistical quasiclassical trajectories (SQCT). The calculations have been carried out on the widely used potential energy surface (PES) by Ho et al. [J. Chem. Phys. 116, 4124 (2002), 10.1063/1.1431280] as well as on the recent PES developed by Song et al. [J. Phys. Chem. A 113, 9213 (2009), 10.1021/jp903790h]. The results show that the differences between these two PES are relatively minor and mostly related to the different topologies of the well. In addition, the agreement between the three theoretical methodologies is good, even for the highest total angular momenta and energies. In particular, the good accordance between the CRPs obtained with dynamical methods (QM and QCT) and the statistical model (SQCT) indicates that the reaction can be considered statistical in the whole range of energies in contrast with the findings for other prototypical barrierless reactions. In addition, total CRPs and rate coefficients in the range of 20-1000 K have been calculated using the QCT and SQCT methods and have been found somewhat smaller than the experimental total removal rates of S(1D).

Life Sciences Implications of Lunar Surface Operations

NASA Technical Reports Server (NTRS)

Chappell, Steven P.; Norcross, Jason R.; Abercromby, Andrew F.; Gernhardt, Michael L.

2010-01-01

The purpose of this report is to document preliminary, predicted, life sciences implications of expected operational concepts for lunar surface extravehicular activity (EVA). Algorithms developed through simulation and testing in lunar analog environments were used to predict crew metabolic rates and ground reaction forces experienced during lunar EVA. Subsequently, the total metabolic energy consumption, the daily bone load stimulus, total oxygen needed, and other variables were calculated and provided to Human Research Program and Exploration Systems Mission Directorate stakeholders. To provide context to the modeling, the report includes an overview of some scenarios that have been considered. Concise descriptions of the analog testing and development of the algorithms are also provided. This document may be updated to remain current with evolving lunar or other planetary surface operations, assumptions and concepts, and to provide additional data and analyses collected during the ongoing analog research program.

Quantum calculations of the rate constant for the O(3P)+HCl reaction on new ab initio 3A″ and 3A' surfaces

NASA Astrophysics Data System (ADS)

Xie, Tiao; Bowman, Joel M.; Peterson, K. A.; Ramachandran, B.

2003-11-01

We report the thermal rate constant of the O(3P)+HCl→OH+Cl reaction calculated from 200 to 3200 K, using new fits to extensive ab initio calculations [B. Ramachandran and K. A. Peterson, J. Chem. Phys. 119, 9590 (2003), preceding paper]. The rate constants are obtained for both the 3A″ and 3A' surfaces using exact quantum reactive scattering calculations for selected values of the total angular momentum and the J-shifting approximation for both the 3A″ and 3A' surfaces. The results are compared with the ICVT/μOMT rate constants calculated by the POLYRATE program and all available experimental data. Other related high-energy reaction channels are also studied qualitatively for their contribution to the total thermal rate constant at high temperature.

Diffusion on Cu surfaces

NASA Technical Reports Server (NTRS)

Karimi, Majid

1993-01-01

Understanding surface diffusion is essential in understanding surface phenomena, such as crystal growth, thin film growth, corrosion, physisorption, and chemisorption. Because of its importance, various experimental and theoretical efforts have been directed to understand this phenomena. The Field Ion Microscope (FIM) has been the major experimental tool for studying surface diffusion. FIM have been employed by various research groups to study surface diffusion of adatoms. Because of limitations of the FIM, such studies are only limited to a few surfaces: nickel, platinum, aluminum, iridium, tungsten, and rhodium. From the theoretical standpoint, various atomistic simulations are performed to study surface diffusion. In most of these calculations the Embedded Atom Method (EAM) along with the molecular static (MS) simulation are utilized. The EAM is a semi-empirical approach for modeling the interatomic interactions. The MS simulation is a technique for minimizing the total energy of a system of particles with respect to the positions of its particles. One of the objectives of this work is to develop the EAM functions for Cu and use them in conjunction with the molecular static (MS) simulation to study diffusion of a Cu atom on a perfect as well as stepped Cu(100) surfaces. This will provide a test of the validity of the EAM functions on Cu(100) surface and near the stepped environments. In particular, we construct a terrace-ledge-kink (TLK) model and calculate the migration energies of an atom on a terrace, near a ledge site, near a kink site, and going over a descending step. We have also calculated formation energies of an atom on the bare surface, a vacancy in the surface, a stepped surface, and a stepped-kink surface. Our results are compared with the available experimental and theoretical results.

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.

H(D) → D(H) + Cu(111) collision system: Molecular dynamics study of surface temperature effects

PubMed Central

Vurdu, Can D.; Güvenç, Ziya B.

2011-01-01

All the channels of the reaction dynamics of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Cu(111) surface have been studied by quasiclassical constant energy molecular dynamics simulations. The surface is flexible and is prepared at different temperature values, such as 30 K, 94 K, and 160 K. The adsorbates were distributed randomly on the surface to create 0.18 ML, 0.28 ML, and 0.50 ML of coverages. The multi-layer slab is mimicked by a many-body embedded-atom potential energy function. The slab atoms can move according to the exerted external forces. Treating the slab atoms non-rigid has an important effect on the dynamics of the projectile atom and adsorbates. Significant energy transfer from the projectile atom to the surface lattice atoms takes place especially during the first impact that modifies significantly the details of the dynamics of the collisions. Effects of the different temperatures of the slab are investigated in this study. Interaction between the surface atoms and the adsorbates is modeled by a modified London–Eyring–Polanyi–Sato (LEPS) function. The LEPS parameters are determined by using the total energy values which were calculated by a density functional theory and a generalized gradient approximation for an exchange-correlation energy for many different orientations, and locations of one- and two-hydrogen atoms on the Cu(111) surface. The rms value of the fitting procedure is about 0.16 eV. Many different channels of the processes on the surface have been examined, such as inelastic reflection of the incident hydrogen, subsurface penetration of the incident projectile and adsorbates, sticking of the incident atom on the surface. In addition, hot-atom and Eley-Rideal direct processes are investigated. The hot-atom process is found to be more significant than the Eley-Rideal process. Furthermore, the rate of subsurface penetration is larger than the sticking rate on the surface. In addition, these results are compared and analyzed as a function of the surface temperatures. PMID:21528959

H(D) → D(H) + Cu(111) collision system: molecular dynamics study of surface temperature effects.

PubMed

Vurdu, Can D; Güvenç, Ziya B

2011-04-28

All the channels of the reaction dynamics of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Cu(111) surface have been studied by quasiclassical constant energy molecular dynamics simulations. The surface is flexible and is prepared at different temperature values, such as 30 K, 94 K, and 160 K. The adsorbates were distributed randomly on the surface to create 0.18 ML, 0.28 ML, and 0.50 ML of coverages. The multi-layer slab is mimicked by a many-body embedded-atom potential energy function. The slab atoms can move according to the exerted external forces. Treating the slab atoms non-rigid has an important effect on the dynamics of the projectile atom and adsorbates. Significant energy transfer from the projectile atom to the surface lattice atoms takes place especially during the first impact that modifies significantly the details of the dynamics of the collisions. Effects of the different temperatures of the slab are investigated in this study. Interaction between the surface atoms and the adsorbates is modeled by a modified London-Eyring-Polanyi-Sato (LEPS) function. The LEPS parameters are determined by using the total energy values which were calculated by a density functional theory and a generalized gradient approximation for an exchange-correlation energy for many different orientations, and locations of one- and two-hydrogen atoms on the Cu(111) surface. The rms value of the fitting procedure is about 0.16 eV. Many different channels of the processes on the surface have been examined, such as inelastic reflection of the incident hydrogen, subsurface penetration of the incident projectile and adsorbates, sticking of the incident atom on the surface. In addition, hot-atom and Eley-Rideal direct processes are investigated. The hot-atom process is found to be more significant than the Eley-Rideal process. Furthermore, the rate of subsurface penetration is larger than the sticking rate on the surface. In addition, these results are compared and analyzed as a function of the surface temperatures.

Superhydrophobic floatability of a hydrophilic object driven by edge effect

NASA Astrophysics Data System (ADS)

Chang, Feng-Ming; Sheng, Yu-Jane; Tsao, Heng-Kwong

2009-11-01

It is generally believed that a water-repellent surface is necessary for small insects to stand on water. Through a combined experimental and theoretical study, we demonstrate that an object with hydrophilic surface can float with apparent contact angle greater than 90° due to edge effect. The apparent contact angle rises with increasing loading even to a value typically displayed only by superhydrophobic surfaces. On the basis of free energy minimization, two regimes are identified. When buoyancy controls, the meniscus meets the object with the intrinsic contact angle. As surface tension dominates, however, contact angle is regulated by total force balance.

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

Critical insight into the influence of the potential energy surface on fission dynamics

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

Mazurek, K.; Grand Accelerateur National d'Ions Lourds; Schmitt, C.

The present work is dedicated to a careful investigation of the influence of the potential energy surface on the fission process. The time evolution of nuclei at high excitation energy and angular momentum is studied by means of three-dimensional Langevin calculations performed for two different parametrizations of the macroscopic potential: the Finite Range Liquid Drop Model (FRLDM) and the Lublin-Strasbourg Drop (LSD) prescription. Depending on the mass of the system, the topology of the potential throughout the deformation space of interest in fission is observed to noticeably differ within these two approaches, due to the treatment of curvature effects. Whenmore » utilized in the dynamical calculation as the driving potential, the FRLDM and LSD models yield similar results in the heavy-mass region, whereas the predictions can be strongly dependent on the Potential Energy Surface (PES) for medium-mass nuclei. In particular, the mass, charge, and total kinetic energy distributions of the fission fragments are found to be narrower with the LSD prescription. The influence of critical model parameters on our findings is carefully investigated. The present study sheds light on the experimental conditions and signatures well suited for constraining the parametrization of the macroscopic potential. Its implication regarding the interpretation of available experimental data is briefly discussed.« less

Dimethyl Methylphosphonate Adsorption Capacities and Desorption Energies on Ordered Mesoporous Carbons.

PubMed

Huynh, Kim; Holdren, Scott; Hu, Junkai; Wang, Luning; Zachariah, Michael R; Eichhorn, Bryan W

2017-11-22

In this study, we determine effective adsorption capacities and desorption energies for DMMP with highly ordered mesoporous carbons (OMCs), 1D cylindrical FDU-15, 3D hexagonal CMK-3, 3D bicontinuous CMK-8, and as a reference, microporous BPL carbon. After exposure to DMMP vapor at room temperature for approximately 70 and 800 h, the adsorption capacity of DMMP for each OMC was generally proportional to the total surface area and pore volume, respectively. Desorption energies of DMMP were determined using a model-free isoconversional method applied to thermogravimetric analysis (TGA) data. Our experiments determined that DMMP saturated carbon will desorb any weakly bound DMMP from pores >2.4 nm at room temperature, and no DMMP will adsorb into pores smaller than 0.5 nm. The calculated desorption energies for high surface coverages, 25% DMMP desorbed from pores ≤2.4 nm, are 68-74 kJ mol -1 , which is similar to the DMMP heat of vaporization (52 kJ mol -1 ). At lower surface coverages, 80% DMMP desorbed, the DMMP desorption energies from the OMCs are 95-103 kJ mol -1 . This is overall 20-30 kJ mol -1 higher in comparison to that of BPL carbon, due to the pore size and diffusion through different porous networks.

SU-F-T-376: The Efficiency of Calculating Photonuclear Reaction On High-Energy Photon Therapy by Monte Carlo Method

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

Hirayama, S; Fujibuchi, T

Purpose: Secondary-neutrons having harmful influences to a human body are generated by photonuclear reaction on high-energy photon therapy. Their characteristics are not known in detail since the calculation to evaluate them takes very long time. PHITS(Particle and Heavy Ion Transport code System) Monte Carlo code since versions 2.80 has the new parameter “pnimul” raising the probability of occurring photonuclear reaction forcibly to make the efficiency of calculation. We investigated the optimum value of “pnimul” on high-energy photon therapy. Methods: The geometry of accelerator head based on the specification of a Varian Clinac 21EX was used for PHITS ver. 2.80. Themore » phantom (30 cm * 30 cm * 30 cm) filled the composition defined by ICRU(International Commission on Radiation Units) was placed at source-surface distance 100 cm. We calculated the neutron energy spectra in the surface of ICRU phantom with “pnimal” setting 1, 10, 100, 1000, 10000 and compared the total calculation time and the behavior of photon using PDD(Percentage Depth Dose) and OCR(Off-Center Ratio). Next, the cutoff energy of photon, electron and positron were investigated for the calculation efficiency with 4, 5, 6 and 7 MeV. Results: The calculation total time until the errors of neutron fluence become within 1% decreased as increasing “pnimul”. PDD and OCR showed no differences by the parameter. The calculation time setting the cutoff energy like 4, 5, 6 and 7 MeV decreased as increasing the cutoff energy. However, the errors of photon become within 1% did not decrease by the cutoff energy. Conclusion: The optimum values of “pnimul” and the cutoff energy were investigated on high-energy photon therapy. It is suggest that using the optimum “pnimul” makes the calculation efficiency. The study of the cutoff energy need more investigation.« less

Molecular docking of superantigens with class II major histocompatibility complex proteins.

PubMed

Olson, M A; Cuff, L

1997-01-01

The molecular recognition of two superantigens with class II major histocompatibility complex molecules was simulated by using protein-protein docking. Superantigens studied were staphylococcal enterotoxin B (SEB) and toxic shock syndrome toxin-1 (TSST-1) in their crystallographic assemblies with HLA-DR1. Rigid-body docking was performed sampling configurational space of the interfacial surfaces by employing a strategy of partitioning the contact regions on HLA-DR1 into separate molecular recognition units. Scoring of docked conformations was based on an electrostatic continuum model evaluated with the finite-difference Poisson-Boltzmann method. Estimates of nonpolar contributions were derived from the buried molecular surface areas. We found for both superantigens that docking the HLA-DR1 surface complementary with the SEB and TSST-1 contact regions containing a homologous hydrophobic surface loop provided sufficient recognition for the reconstitution of native-like conformers exhibiting the highest-scoring free energies. For the SEB complex, the calculations were successful in reproducing the total association free energy. A comparison of the free-energy determinants of the conserved hydrophobic contact residue indicates functional similarity between the two proteins for this interface. Though both superantigens share a common global association mode, differences in binding topology distinguish the conformational specificities underlying recognition.

New Approach for Studying Slow Fragmentation Kinetics in FT-ICR: Surface-Induced Dissociation Combined with Resonant Ejection

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

Laskin, Julia; Futrell, Jean H.

2015-02-01

We introduce a new approach for studying the kinetics of large ion fragmentation in the gas phase by coupling surface-induced dissociation (SID) in a Fourier transform ion cyclotron resonance mass spectrometer with resonant ejection of selected fragment ions using a relatively short (5 ms) ejection pulse. The approach is demonstrated for singly protonated angiotensin III ions excited by collisions with a self-assembled monolayer of alkylthiol on gold (HSAM). The overall decomposition rate and rate constants of individual reaction channels are controlled by varying the kinetic energy of the precursor ion in a range of 65–95 eV. The kinetics of peptidemore » fragmentation are probed by varying the delay time between resonant ejection and fragment ion detection at a constant total reaction time. RRKM modeling indicates that the shape of the kinetics plots is strongly affected by the shape and position of the energy deposition function (EDF) describing the internal energy distribution of the ion following ion-surface collision. Modeling of the kinetics data provides detailed information on the shape of the EDF and energy and entropy effects of individual reaction channels.« less

Estimation of absolute water surface temperature based on atmospherically corrected thermal infrared multispectral scanner digital data

NASA Technical Reports Server (NTRS)

Anderson, James E.

1986-01-01

Airborne remote sensing systems, as well as those on board Earth orbiting satellites, sample electromagnetic energy in discrete wavelength regions and convert the total energy sampled into data suitable for processing by digital computers. In general, however, the total amount of energy reaching a sensor system located at some distance from the target is composed not only of target related energy, but, in addition, contains a contribution originating from the atmosphere itself. Thus, some method must be devised for removing or at least minimizing the effects of the atmosphere. The LOWTRAN-6 Program was designed to estimate atmospheric transmittance and radiance for a given atmospheric path at moderate spectral resolution over an operational wavelength region from 0.25 to 28.5 microns. In order to compute the Thermal Infrared Multispectral Scanner (TIMS) digital values which were recorded in the absence of the atmosphere, the parameters derived from LOWTRAN-6 are used in a correction equation. The TIMS data were collected at 1:00 a.m. local time on November 21, 1983, over a recirculating cooling pond for a power plant in southeastern Mississippi. The TIMS data were analyzed before and after atmospheric corrections were applied using a band ratioing model to compute the absolute surface temperature of various points on the power plant cooling pond. The summarized results clearly demonstrate the desirability of applying atmospheric corrections.

Magnetar Giant Flares in Multipolar Magnetic Fields. III. Multipolar Magnetic Field Structure Variations

NASA Astrophysics Data System (ADS)

Yao, Guang-Rui; Huang, Lei; Yu, Cong; Shen, Zhi-Qiang

2018-02-01

We have analyzed the multipolar magnetic field structure variation at neutron star surface by means of the catastrophic eruption model and find that the variation of the geometry of multipolar fields on the magnetar surface could result in the catastrophic rearrangement of the magnetosphere, which provides certain physical mechanism for the outburst of giant flares. The magnetospheric model we adopted consists of two assumptions: (1) a helically twisted flux rope is suspended in an ideal force-free magnetosphere around the magnetar, and (2) a current sheet emerges during the flux rope evolution. Magnetic energy accumulates during the flux rope’s gradual evolution along with the variation of magnetar surface magnetic structure before the eruption. The two typical behaviors, either state transition or catastrophic escape, would take place once the flux rope loses equilibrium; thus, tremendous accumulated energy is radiated. We have investigated the equilibrium state of the flux rope and the energy release affected by different multipolar structures and find structures that could trigger violent eruption and provide the radiation approximately 0.5% of the total magnetic energy during the giant flare outburst. Our results provide certain multipolar structures of the neutron star’s magnetic field with an energy release percentage 0.42% in the state transition and 0.51% in the catastrophic escape case, which are sufficient for the previously reported energy release from SGR 1806–20 giant flares.

Solvent dependence of the activation energy of attachment determined by single molecule observations of surfactant adsorption.

PubMed

Honciuc, Andrei; Baptiste, Denver Jn; Campbell, Ian P; Schwartz, Daniel K

2009-07-07

Single-molecule total internal reflection fluorescence microscopy was used to obtain real-time images of fluorescently labeled hexadecanoic (palmitic) acid molecules as they adsorbed at the interface between fused silica and three different solvents: hexadecane (HD), tetrahydrofuran (THF), and water. These solvents were chosen to explore the effect of solvent polarity on the activation energy associated with the attachment rate, i.e., the rate at which molecules were transferred to the surface from the near-surface layer. Direct counting of single-molecule events, made under steady-state conditions at extremely low coverage, provided direct, model-independent measurements of this attachment rate, in contrast with conventional ensemble-averaged methods, which are influenced by bulk transport and competing detachment processes. We found that the attachment rate increased with increasing temperature for all solvents. Arrhenius analyses gave activation energies of 5+/-2 kJ/mol for adsorption from HD, 10+/-2 kJ/mol for adsorption from THF, and 19+/-2 kJ/mol for adsorption from water. These energies increased systematically with the solvent polarity and, therefore, with the expected strength of the solvent-substrate interaction. We hypothesize that the adsorption of amphiphilic solute molecules from solution can be regarded as a competitive exchange between solute molecules and surface-bound solvent. In this scenario, adsorption is an activated process, and the activation energy for attachment is associated with the solvent-substrate interaction energy.

Estimation of Transpiration and Water Use Efficiency Using Satellite and Field Observations

NASA Technical Reports Server (NTRS)

Choudhury, Bhaskar J.; Quick, B. E.

2003-01-01

Structure and function of terrestrial plant communities bring about intimate relations between water, energy, and carbon exchange between land surface and atmosphere. Total evaporation, which is the sum of transpiration, soil evaporation and evaporation of intercepted water, couples water and energy balance equations. The rate of transpiration, which is the major fraction of total evaporation over most of the terrestrial land surface, is linked to the rate of carbon accumulation because functioning of stomata is optimized by both of these processes. Thus, quantifying the spatial and temporal variations of the transpiration efficiency (which is defined as the ratio of the rate of carbon accumulation and transpiration), and water use efficiency (defined as the ratio of the rate of carbon accumulation and total evaporation), and evaluation of modeling results against observations, are of significant importance in developing a better understanding of land surface processes. An approach has been developed for quantifying spatial and temporal variations of transpiration, and water-use efficiency based on biophysical process-based models, satellite and field observations. Calculations have been done using concurrent meteorological data derived from satellite observations and four dimensional data assimilation for four consecutive years (1987-1990) over an agricultural area in the Northern Great Plains of the US, and compared with field observations within and outside the study area. The paper provides substantive new information about interannual variation, particularly the effect of drought, on the efficiency values at a regional scale.

Uniform implantation of CNTs on total activated carbon surfaces: a smart engineering protocol for commercial supercapacitor applications

NASA Astrophysics Data System (ADS)

Jiang, Jian; Li, Linpo; Liu, Yani; Liu, Siyuan; Xu, Maowen; Zhu, Jianhui

2017-04-01

The main obstacles to building better supercapacitors are still trade-offs between energy and power parameters. To promote commercial supercapacitor behaviors, proper optimization toward electrode configurations/architectures may be a feasible and effective way. We herein propose a smart and reliable electrode engineering protocol, by in situ implantation of carbon nanotubes (CNTs) on total activated carbon (AC) surfaces via a mild chemical vapor deposition process at ˜550 °C, using nickel nitrate hydroxide (NNH) thin films and waste ethanol solvents as the catalyst and carbon sources, respectively. The direct and conformal growth of NNH layers onto carbonaceous scaffold guarantees the later uniform implantation of long and high-quality CNTs on total AC outer surfaces. Such fluffy and entangled CNTs preserve ionic diffusion channels, well connect neighboring ACs and function as superhighways for electrons transfer, endowing electrodes with outstanding capacitive behaviors including large output capacitances of ˜230 F g-1 in 1 M Na2SO4 neutral solution and ˜502.5 F g-1 in 6 M KOH using Ni valence state variation, and very negligible capacity decay in long-term cycles. Furthermore, a full symmetric supercapacitor device of CNTs@ACs//CNTs@ACs has been constructed, capable of delivering both high specific energy and power densities (maximum values reaching up to ˜97.2 Wh kg-1 and ˜10.84 kW kg-1), which holds great potential in competing with current mainstream supercapacitors.

Uniform implantation of CNTs on total activated carbon surfaces: a smart engineering protocol for commercial supercapacitor applications.

PubMed

Jiang, Jian; Li, Linpo; Liu, Yani; Liu, Siyuan; Xu, Maowen; Zhu, Jianhui

2017-04-07

The main obstacles to building better supercapacitors are still trade-offs between energy and power parameters. To promote commercial supercapacitor behaviors, proper optimization toward electrode configurations/architectures may be a feasible and effective way. We herein propose a smart and reliable electrode engineering protocol, by in situ implantation of carbon nanotubes (CNTs) on total activated carbon (AC) surfaces via a mild chemical vapor deposition process at ∼550 °C, using nickel nitrate hydroxide (NNH) thin films and waste ethanol solvents as the catalyst and carbon sources, respectively. The direct and conformal growth of NNH layers onto carbonaceous scaffold guarantees the later uniform implantation of long and high-quality CNTs on total AC outer surfaces. Such fluffy and entangled CNTs preserve ionic diffusion channels, well connect neighboring ACs and function as superhighways for electrons transfer, endowing electrodes with outstanding capacitive behaviors including large output capacitances of ∼230 F g -1 in 1 M Na 2 SO 4 neutral solution and ∼502.5 F g -1 in 6 M KOH using Ni valence state variation, and very negligible capacity decay in long-term cycles. Furthermore, a full symmetric supercapacitor device of CNTs@ACs//CNTs@ACs has been constructed, capable of delivering both high specific energy and power densities (maximum values reaching up to ∼97.2 Wh kg -1 and ∼10.84 kW kg -1 ), which holds great potential in competing with current mainstream supercapacitors.

A Hurricane for Physics Students.

ERIC Educational Resources Information Center

Mayo, Ned

1994-01-01

Describes how the study of a hurricane can be used to provide integrated basic mechanics in a first-year college course in engineering mechanics. Presents models that predict wind speed given surface eye pressure and several radial dimensions of the storm and calculate total kinetic energy once the wind speed is determined. (ZWH)

Reaction of hydrogen with Ag(111): binding states, minimum energy paths, and kinetics.

PubMed

Montoya, Alejandro; Schlunke, Anna; Haynes, Brian S

2006-08-31

The interaction of atomic and molecular hydrogen with the Ag(111) surface is studied using periodic density functional total-energy calculations. This paper focuses on the site preference for adsorption, ordered structures, and energy barriers for H diffusion and H recombination. Chemisorbed H atoms are unstable with respect to the H(2) molecule in all adsorption sites below monolayer coverage. The three-hollow sites are energetically the most favorable for H chemisorption. The binding energy of H to the surface decreases slightly up to one monolayer, suggesting a small repulsive H-H interaction on nonadjacent sites. Subsurface and vacancy sites are energetically less favorable for H adsorption than on-top sites. Recombination of chemisorbed H atoms leads to the formation of gas-phase H(2) with no molecular chemisorbed state. Recombination is an exothermic process and occurs on the bridge site with a pronounced energy barrier. This energy barrier is significantly higher than that inferred from experimental temperature-programmed desorption (TPD) studies. However, there is significant permeability of H atoms through the recombination energy barrier at low temperatures, thus increasing the rate constant for H(2) desorption due to quantum tunneling effects, and improving the agreement between experiment and theory.

Floating stacking faults on the (111) surface of FCC metals: a finite-temperature first-principles study

NASA Astrophysics Data System (ADS)

Rechtsman, Mikael; de Gironcoli, Stefano; Ceder, Gerbrand; Marzari, Nicola

2003-03-01

The (111) surfaces of FCC metals can develop anomalous thermal expansion properties at high temperatures (e.g. for the case of Ag(111)), and display floating stacking faults during homoepitaxial growth in the presence of surfactants. Inspired by the results of high-temperature ensemble-DFT molecular dynamics simulations, we investigate here the relative stability of FCC and HCP stacking in simple and transition metals (Al, Ag, Zn), searching for a structural phase transition taking place at the surface layer in the high-temperature regime. We use a combination of total-energy structural relaxations and linear-response perturbation theory to determine the surface phonon dispersions, and then the relative free energies in the quasi-harmonic approximation. Our results in Al show that the vibrational entropy strongly favors HCP stacking, substantially offsetting the energetic cost of the stacking fault that becomes favored close to the melting temperature. Besides its fundamental interest, HCP phonon softening is relevant in determining the relative stability of small islands during homoeptiaxial growth.

Tissue breathing and topology of rats thymocytes surface under acute total γ-irradiation.

PubMed

Nikitina, I A; Gritsuk, A I

2017-12-01

Assessment of the effect of single total γ irradiation to the parameters of mitochondrial oxidation and the topology of the thymocyte surface. The study was performed in sexually mature white outbreeding male rats divided into three groups: two experimental and one control. The states of energy metabolism were determined by the rate of oxygen consumption by the thymus tissues on endogenous substrates at the presence of 2,4 dinitrophenol, uncoupler of a tissue breathing (TB) and oxidative phosphorylation (OP) after a single total γ irradiation at a dose of 1.0 Gy at 3, 10, 40 and 60 days. The topology of thymus cells was assessed using atomic force microscopy (AFM) and scanning electron microscopy (SEM). On the 3rd and 10th days after total gamma irradiation at a dose of 1.0 Gy, a significant decrease in respira tory activity was determined in thymus tissues on endogenous substrates. Simultaneously, on the 3rd day, pro nounced changes in the morphological parameters of thymocytes (height, volume, area of contact with the sub strate) and the topology of their surface were also observed. On the 10th day after irradiation, most of the morpho logical parameters of thymocytes, except for their volume, were characterized by restoration to normal. In the long term (on the 30th and 60th days after exposure), a gradual but not complete recovery of the respiratory activity of thymocytes was observed, accompanied by an increase in the degree of dissociation of TD and OP. The obtained data reflect and refine mechanisms of post radiation repair of lymphopoiesis, showing the presence of conjugated changes in the parameters of aerobic energy metabolism of thymocytes, morphology and topology of their surface. The synchronism of changes in the parameters under study is a reflection of the state of the cytoskeleton, the functional activity of which largely depends on the level and efficiency of mitochondrial oxidation. І. A. Nikitina, A. I. Gritsuk.

Hindered rotation and nuclear spin isomers separation of molecularly chemisorbed H2 on Pd(210)

NASA Astrophysics Data System (ADS)

Arguelles, Elvis F.; Kasai, Hideaki

2018-03-01

We investigated the hindered rotation and nuclear spin isomer separation of H2 on Pd(210) for various pre-adsorbed atomic hydrogen coverages (Θ), by total energy calculations based on density functional theory. Our results revealed that H2 is in the molecularly chemisorbed state and the adsorption is characterized by a highly anisotropic potential energy surface. Further, we found that J = 1 degenerate level splitting is insensitive to the increase in Θ from 1 to 2 ML. This is due to the comparable potential strengths hindering/restricting the polar rotations in both coverages. On a fully H passivated (3 ML) Pd(210), H2 is in a weakly physisorbed state with a negligible potential anisotropy. Our findings suggest that the activation barrier for polar rotational motion does not strongly depend on the adsorption energy but rather on the surface-molecule bond. The estimated rotational state desorption energies show a separation of ortho and para isomers by around 7.0 meV.

Thermodynamic analysis of membrane fouling in a submerged membrane bioreactor and its implications.

PubMed

Hong, Huachang; Peng, Wei; Zhang, Meijia; Chen, Jianrong; He, Yiming; Wang, Fangyuan; Weng, Xuexiang; Yu, Haiying; Lin, Hongjun

2013-10-01

The thermodynamic interactions between membrane and sludge flocs in a submerged membrane bioreactor (MBR) were investigated. It was found that Lewis acid-base (AB) interaction predominated in the total interactions. The interaction energy composition of membrane-sludge flocs combination was quite similar to that of membrane-bovine serum albumin (BSA) combination, indicating the critical role of proteins in adhesion process. Detailed analysis revealed the existence of a repulsive energy barrier in membrane-foulants interaction. Calculation results demonstrated that small flocs possessed higher attractive interaction energy per unit mass, and therefore adhered to membrane surface more easily as compared to large flocs. Meanwhile, initial sludge adhesion would facilitate the following adhesion due to the reduced repulsive energy barrier. Membrane with high electron donor surface tension component was a favor option for membrane fouling abatement. These findings offered new insights into membrane fouling, and also provided significant implications for fouling control in MBRs. Copyright © 2013 Elsevier Ltd. All rights reserved.

“Feathered” fractal surfaces to minimize secondary electron emission for a wide range of incident angles

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

Swanson, Charles; Kaganovich, Igor D.

Complex structures on a material surface can significantly reduce the total secondary electron emission from that surface. The reduction occurs due to the capture of low-energy, true secondary electrons emitted at one point of the structure and intersecting another. We performed Monte Carlo calculations to demonstrate that fractal surfaces can reduce net secondary electron emission produced by the surface as compared to the flat surface. Specifically, we describe one surface, a “feathered” surface, which reduces the secondary electron emission yield more effectively than other previously considered configurations. Specifically, feathers grown onto a surface suppress secondary electron emission from shallow anglesmore » of incidence more effectively than velvet. Here, we find that, for the surface simulated, secondary electron emission yield remains below 20% of its un-suppressed value, even for shallow incident angles, where the velvet-only surface gives reduction factor of only 50%.« less

“Feathered” fractal surfaces to minimize secondary electron emission for a wide range of incident angles

DOE PAGES

Swanson, Charles; Kaganovich, Igor D.

2017-07-24

Complex structures on a material surface can significantly reduce the total secondary electron emission from that surface. The reduction occurs due to the capture of low-energy, true secondary electrons emitted at one point of the structure and intersecting another. We performed Monte Carlo calculations to demonstrate that fractal surfaces can reduce net secondary electron emission produced by the surface as compared to the flat surface. Specifically, we describe one surface, a “feathered” surface, which reduces the secondary electron emission yield more effectively than other previously considered configurations. Specifically, feathers grown onto a surface suppress secondary electron emission from shallow anglesmore » of incidence more effectively than velvet. Here, we find that, for the surface simulated, secondary electron emission yield remains below 20% of its un-suppressed value, even for shallow incident angles, where the velvet-only surface gives reduction factor of only 50%.« less

"Feathered" fractal surfaces to minimize secondary electron emission for a wide range of incident angles

NASA Astrophysics Data System (ADS)

Swanson, Charles; Kaganovich, Igor D.

2017-07-01

Complex structures on a material surface can significantly reduce the total secondary electron emission from that surface. The reduction occurs due to the capture of low-energy, true secondary electrons emitted at one point of the structure and intersecting another. We performed Monte Carlo calculations to demonstrate that fractal surfaces can reduce net secondary electron emission produced by the surface as compared to the flat surface. Specifically, we describe one surface, a "feathered" surface, which reduces the secondary electron emission yield more effectively than other previously considered configurations. Specifically, feathers grown onto a surface suppress secondary electron emission from shallow angles of incidence more effectively than velvet. We find that, for the surface simulated, secondary electron emission yield remains below 20% of its un-suppressed value, even for shallow incident angles, where the velvet-only surface gives reduction factor of only 50%.

Linking atmospheric synoptic transport, cloud phase, surface energy fluxes, and sea-ice growth: observations of midwinter SHEBA conditions

NASA Astrophysics Data System (ADS)

Persson, P. Ola G.; Shupe, Matthew D.; Perovich, Don; Solomon, Amy

2017-08-01

Observations from the Surface Heat Budget of the Arctic Ocean (SHEBA) project are used to describe a sequence of events linking midwinter long-range advection of atmospheric heat and moisture into the Arctic Basin, formation of supercooled liquid water clouds, enhancement of net surface energy fluxes through increased downwelling longwave radiation, and reduction in near-surface conductive heat flux loss due to a warming of the surface, thereby leading to a reduction in sea-ice bottom growth. The analyses provide details of two events during Jan. 1-12, 1998, one entering the Arctic through Fram Strait and the other from northeast Siberia; winter statistics extend the results. Both deep, precipitating frontal clouds and post-frontal stratocumulus clouds impact the surface radiation and energy budget. Cloud liquid water, occurring preferentially in stratocumulus clouds extending into the base of the inversion, provides the strongest impact on surface radiation and hence modulates the surface forcing, as found previously. The observations suggest a minimum water vapor threshold, likely case dependent, for producing liquid water clouds. Through responses to the radiative forcing and surface warming, this cloud liquid water also modulates the turbulent and conductive heat fluxes, and produces a thermal wave penetrating into the sea ice. About 20-33 % of the observed variations of bottom ice growth can be directly linked to variations in surface conductive heat flux, with retarded ice growth occurring several days after these moisture plumes reduce the surface conductive heat flux. This sequence of events modulate pack-ice wintertime environmental conditions and total ice growth, and has implications for the annual sea-ice evolution, especially for the current conditions of extensive thinner ice.

Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time-dependent wave-packet approach.

PubMed

Ghosh, Sandip; Mukherjee, Saikat; Mukherjee, Bijit; Mandal, Souvik; Sharma, Rahul; Chaudhury, Pinaki; Adhikari, Satrajit

2017-08-21

The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by performing scattering calculations to extract accurate integral cross sections (ICSs) and rate constants for comparison with most recent experimental quantities. We calculate non-adiabatic coupling terms among the lowest three singlet states of H 3 + system (1 1 A ' , 2 1 A ' , and 3 1 A ' ) using MRCI level of calculation and solve the adiabatic-diabatic transformation equation to formulate the diabatic Hamiltonian matrix of the same process [S. Mukherjee et al., J. Chem. Phys. 141, 204306 (2014)] for the entire region of nuclear configuration space. The nonadiabatic effects in the D + + H 2 reaction has been studied by implementing the coupled 3D time-dependent wave packet formalism in hyperspherical coordinates [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun. 184, 270 (2013)] with zero and non-zero total angular momentum (J) on such newly constructed accurate (ab initio) diabatic PESs of H 3 + . We have depicted the convergence profiles of reaction probabilities for the reactive non-charge transfer, non-reactive charge transfer, and reactive charge transfer processes for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. Finally, total and state-to-state ICSs are calculated as a function of collision energy for the initial rovibrational state (v = 0, j = 0) of the H 2 molecule, and consequently, those quantities are compared with previous theoretical and experimental results.

Air-sea interaction with SSM/I and altimeter

NASA Technical Reports Server (NTRS)

1985-01-01

A number of important developments in satellite remote sensing techniques have occurred recently which offer the possibility of studying over vast areas of the ocean the temporally evolving energy exchange between the ocean and the atmosphere. Commencing in spring of 1985, passive and active microwave sensors that can provide valuable data for scientific utilization will start to become operational on Department of Defense (DOD) missions. The passive microwave radiometer can be used to estimate surface wind speed, total air column humidity, and rain rate. The active radar, or altimeter, senses surface gravity wave height and surface wind speed.

Strong coupling between surface plasmon polariton and laser dye rhodamine 800

NASA Astrophysics Data System (ADS)

Valmorra, Federico; Bröll, Markus; Schwaiger, Stephan; Welzel, Nadine; Heitmann, Detlef; Mendach, Stefan

2011-08-01

We report on strong coupling between surface plasmon polaritons on a thin silver film and laser dye Rhodamine 800. Attenuated total reflection measurements reveal that the pure surface plasmon polaritons interact with the Rhodamine 800 absorption lines exhibiting pronounced anticrossings in the dispersion relation. We show that the corresponding energy gap can be tailored by the concentration of dye molecules in the dielectric matrix between 50 meV and 70 meV. We can well model our data by a classical transfer matrix approach as well as by a quantum mechanical coupled oscillator ansatz.

Suppression of self-organized surface nanopatterning on GaSb/InAs multilayers induced by low energy oxygen ion bombardment by using simultaneously sample rotation and oxygen flooding

NASA Astrophysics Data System (ADS)

Beainy, Georges; Cerba, Tiphaine; Bassani, Franck; Martin, Mickaël; Baron, Thierry; Barnes, Jean-Paul

2018-05-01

Time of flight secondary ion mass spectrometry (ToF-SIMS) is a well-adapted analytical method for the chemical characterization of concentration profiles in layered or multilayered materials. However, under ion beam bombardment, initially smooth material surface becomes morphologically unstable. This leads to abnormal secondary ion yields and depth profile distortions. In this contribution, we explore the surface topography and roughening evolution induced by O2+ ion bombardment on GaSb/InAs multilayers. We demonstrate the formation of nanodots and ripples patterning according to the ion beam energy. Since the latter are undesirable for ToF-SIMS analysis, we managed to totally stop their growth by using simultaneously sample rotation and oxygen flooding. This unprecedented coupling between these two latter mechanisms leads to a significant enhancement in depth profiles resolution.

Kinetics of gas phase formic acid decomposition on platinum single crystal and polycrystalline surfaces

NASA Astrophysics Data System (ADS)

Detwiler, Michael D.; Milligan, Cory A.; Zemlyanov, Dmitry Y.; Delgass, W. Nicholas; Ribeiro, Fabio H.

2016-06-01

Formic acid dehydrogenation turnover rates (TORs) were measured on Pt(111), Pt(100), and polycrystalline Pt foil surfaces at a total pressure of 800 Torr between 413 and 513 K in a batch reactor connected to an ultra-high vacuum (UHV) system. The TORs, apparent activation energies, and reaction orders are not sensitive to the structure of the Pt surface, within the precision of the measurements. CO introduced into the batch reactor depressed the formic acid dehydrogenation TOR and increased the reaction's apparent activation energies on Pt(111) and Pt(100), consistent with behavior predicted by the Temkin equation. Two reaction mechanisms were explored which explain the formic acid decomposition mechanism on Pt, both of which include dissociative adsorption of formic acid, rate limiting formate decomposition, and quasi-equilibrated hydrogen recombination and CO adsorption. No evidence was found that catalytic supports used in previous studies altered the reaction kinetics or mechanism.

Rainfall and evapotranspiration data for southwest Medina County, Texas, August 2006-December 2009

USGS Publications Warehouse

Slattery, Richard N.; Asquith, William H.; Ockerman, Darwin J.

2011-01-01

During August 2006-December 2009, the U.S. Geological Survey (USGS), in cooperation with the U.S. Army Corps of Engineers, Fort Worth District, collected rainfall and evapotranspiration data to help characterize the hydrology of the Nueces River Basin, Texas. The USGS installed and operated a station to collect continuous (30-minute interval) rainfall and evapotranspiration data in southwest Medina County approximately 14 miles southwest of D'Hanis, Texas, and 23 miles northwest of Pearsall, Texas. Rainfall data were collected by using an 8-inch tipping bucket raingage. Meteorological and surface-energy flux data used to calculate evapotranspiration were collected by using an extended Open Path Eddy Covariance system from Campbell Scientific, Inc. Data recorded by the system were used to calculate evapotranspiration by using the eddy covariance and Bowen ratio closure methods and to analyze the surface energy budget closure. During August 2006-December 2009 (excluding days of missing record), measured rainfall totaled 86.85 inches. In 2007, 2008, and 2009, annual rainfall totaled 40.98, 12.35, and 27.15 inches, respectively. The largest monthly rainfall total, 12.30 inches, occurred in July 2007. During August 2006-December 2009, evapotranspiration calculated by using the eddy covariance method totaled 69.91 inches. Annual evapotranspiration calculated by using the eddy covariance method totaled 34.62 inches in 2007, 15.24 inches in 2008, and 15.57 inches in 2009. During August 2006-December 2009, evapotranspiration calculated by using the Bowen ratio closure method (the more refined of the two datasets) totaled 68.33 inches. Annual evapotranspiration calculated by using the Bowen ratio closure method totaled 32.49, 15.54, and 15.80 inches in 2007, 2008, and 2009, respectively (excluding days of missing record).

Photonics walking up a human hair

NASA Astrophysics Data System (ADS)

Zeng, Hao; Parmeggiani, Camilla; Martella, Daniele; Wasylczyk, Piotr; Burresi, Matteo; Wiersma, Diederik S.

2016-03-01

While animals have access to sugars as energy source, this option is generally not available to artificial machines and robots. Energy delivery is thus the bottleneck for creating independent robots and machines, especially on micro- and nano- meter length scales. We have found a way to produce polymeric nano-structures with local control over the molecular alignment, which allowed us to solve the above issue. By using a combination of polymers, of which part is optically sensitive, we can create complex functional structures with nanometer accuracy, responsive to light. In particular, this allowed us to realize a structure that can move autonomously over surfaces (it can "walk") using the environmental light as its energy source. The robot is only 60 μm in total length, thereby smaller than any known terrestrial walking species, and it is capable of random, directional walking and rotating on different dry surfaces.

Selective deuterium ion acceleration using the Vulcan petawatt laser

NASA Astrophysics Data System (ADS)

Krygier, A. G.; Morrison, J. T.; Kar, S.; Ahmed, H.; Alejo, A.; Clarke, R.; Fuchs, J.; Green, A.; Jung, D.; Kleinschmidt, A.; Najmudin, Z.; Nakamura, H.; Norreys, P.; Notley, M.; Oliver, M.; Roth, M.; Vassura, L.; Zepf, M.; Borghesi, M.; Freeman, R. R.

2015-05-01

We report on the successful demonstration of selective acceleration of deuterium ions by target-normal sheath acceleration (TNSA) with a high-energy petawatt laser. TNSA typically produces a multi-species ion beam that originates from the intrinsic hydrocarbon and water vapor contaminants on the target surface. Using the method first developed by Morrison et al. [Phys. Plasmas 19, 030707 (2012)], an ion beam with >99% deuterium ions and peak energy 14 MeV/nucleon is produced with a 200 J, 700 fs, > 10 20 W / cm 2 laser pulse by cryogenically freezing heavy water (D2O) vapor onto the rear surface of the target prior to the shot. Within the range of our detectors (0°-8.5°), we find laser-to-deuterium-ion energy conversion efficiency of 4.3% above 0.7 MeV/nucleon while a conservative estimate of the total beam gives a conversion efficiency of 9.4%.

Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 1(2)A' potential energy surface.

PubMed

Bulut, Niyazi; Kłos, Jacek; Alexander, Millard H

2012-03-14

We present converged exact quantum wave packet calculations of reaction probabilities, integral cross sections, and thermal rate coefficients for the title reaction. Calculations have been carried out on the ground 1(2)A' global adiabatic potential energy surface of Deskevich et al. [J. Chem. Phys. 124, 224303 (2006)]. Converged wave packet reaction probabilities at selected values of the total angular momentum up to a partial wave of J = 140 with the HCl reagent initially selected in the v = 0, j = 0-16 rovibrational states have been obtained for the collision energy range from threshold up to 0.8 eV. The present calculations confirm an important enhancement of reactivity with rotational excitation of the HCl molecule. First, accurate integral cross sections and rate constants have been calculated and compared with the available experimental data.

Motor strategy patterns study of diabetic neuropathic individuals while walking. A wavelet approach.

PubMed

Sacco, I C N; Hamamoto, A N; Onodera, A N; Gomes, A A; Weiderpass, H A; Pachi, C G F; Yamamoto, J F; von Tscharner, V

2014-07-18

The aim of this study was to investigate muscle׳s energy patterns and spectral properties of diabetic neuropathic individuals during gait cycle using wavelet approach. Twenty-one diabetic patients diagnosed with peripheral neuropathy, and 21 non-diabetic individuals were assessed during the whole gait cycle. Activation patterns of vastus lateralis, medial gastrocnemius and tibialis anterior were studied by means of bipolar surface EMG. The signal׳s energy and frequency were compared between groups using t-test. The energy was compared in each frequency band (7-542 Hz) using ANOVAs for repeated measures for each group and each muscle. The diabetic individuals displayed lower energies in lower frequency bands for all muscles and higher energies in higher frequency bands for the extensors׳ muscles. They also showed lower total energy of gastrocnemius and a higher total energy of vastus, considering the whole gait cycle. The overall results suggest a change in the neuromuscular strategy of the main extensor muscles of the lower limb of diabetic patients to compensate the ankle extensor deficit to propel the body forward and accomplish the walking task. Copyright © 2014 Elsevier Ltd. All rights reserved.

Significant Dissipation of Tidal Energy in the Deep Ocean Inferred from Satellite Altimeter Data

NASA Technical Reports Server (NTRS)

Egbert, G. D.; Ray, R. D.

2000-01-01

How and where the ocean tides dissipate their energy are longstanding questions that have consequences ranging from the history of the Moon to the mixing of the oceans. Historically, the principal sink of tidal energy has been thought to be bottom friction in shallow seas. There has long been suggestive however, that tidal dissipation also occurs in the open ocean through the scattering by ocean-bottom topography of surface tides into internal waves, but estimates of the magnitude of this possible sink have varied widely. Here we use satellite altimeter data from Topex/Poseidon to map empirically the tidal energy dissipation. We show that approximately 10(exp 12) watts-that is, 1 TW, representing 25-30% of the total dissipation-occurs in the deep ocean, generally near areas of rough topography. Of the estimated 2 TW of mixing energy required to maintain the large-scale thermohaline circulation of the ocean, one-half could therefore be provided by the tides, with the other half coming from action on the surface of the ocean.

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.

Ab initio intermolecular potential energy surface for the CO2—N2 system and related thermophysical properties

NASA Astrophysics Data System (ADS)

Crusius, Johann-Philipp; Hellmann, Robert; Castro-Palacio, Juan Carlos; Vesovic, Velisa

2018-06-01

A four-dimensional potential energy surface (PES) for the interaction between a rigid carbon dioxide molecule and a rigid nitrogen molecule was constructed based on quantum-chemical ab initio calculations up to the coupled-cluster level with single, double, and perturbative triple excitations. Interaction energies for a total of 1893 points on the PES were calculated using the counterpoise-corrected supermolecular approach and basis sets of up to quintuple-zeta quality with bond functions. The interaction energies were extrapolated to the complete basis set limit, and an analytical site-site potential function with seven sites for carbon dioxide and five sites for nitrogen was fitted to the interaction energies. The CO2—N2 cross second virial coefficient as well as the dilute gas shear viscosity, thermal conductivity, and binary diffusion coefficient of CO2—N2 mixtures were calculated for temperatures up to 2000 K to validate the PES and to provide reliable reference values for these important properties. The calculated values are in very good agreement with the best experimental data.

Impact on rock, water, and air

NASA Technical Reports Server (NTRS)

Ahrens, Thomas J.; O'Keefe, John D.

1986-01-01

It is argued that the meteorite-impact accretion is a process vital to the formation of the earth and terrestrial planets and that the evolution of the surfaces with time is affected by impacts. The paper reviews the previous calculations of Ahrens and O'Keefe of the effect of meteorite impacts on the rock surface of the earth, on the ocean, and the atmosphere, and presents some new work on the mechanism of impact-induced atmospheric escape. Using the similarity solution, the mass of atmosphere lost due to the impacts of 1 to 5 kg radius projectiles is calculated. It is shown that no atmosphere is lost for surface sources with energies less than 10 to the 27th erg. Impact of objects in the energy range 10 to the 27th to 10 to the 30th ergs causes gas losses of 10 to the 11th to 10 to the 14th kg (i.e., 10 to the -8th to 10 to the -5th of the total present atmospheric budget). Impact energies of greater than 10 to the 30th ergs cause little increase in atmospheric loss.

Method for using global optimization to the estimation of surface-consistent residual statics

DOEpatents

Reister, David B.; Barhen, Jacob; Oblow, Edward M.

2001-01-01

An efficient method for generating residual statics corrections to compensate for surface-consistent static time shifts in stacked seismic traces. The method includes a step of framing the residual static corrections as a global optimization problem in a parameter space. The method also includes decoupling the global optimization problem involving all seismic traces into several one-dimensional problems. The method further utilizes a Stochastic Pijavskij Tunneling search to eliminate regions in the parameter space where a global minimum is unlikely to exist so that the global minimum may be quickly discovered. The method finds the residual statics corrections by maximizing the total stack power. The stack power is a measure of seismic energy transferred from energy sources to receivers.

Modelling of micromachining of human tooth enamel by erbium laser radiation

NASA Astrophysics Data System (ADS)

Belikov, A. V.; Skrypnik, A. V.; Shatilova, K. V.

2014-08-01

We consider a 3D cellular model of human tooth enamel and a photomechanical cellular model of enamel ablation by erbium laser radiation, taking into account the structural peculiarities of enamel, energy distribution in the laser beam cross section and attenuation of laser energy in biological tissue. The surface area of the texture in enamel is calculated after its micromachining by erbium laser radiation. The influence of the surface area on the bond strength of enamel with dental filling materials is discussed. A good correlation between the computer simulation of the total work of adhesion and experimentally measured bond strength between the dental filling material and the tooth enamel after its micromachining by means of YAG : Er laser radiation is attained.

FAMBE-pH: A Fast and Accurate Method to Compute the Total Solvation Free Energies of Proteins

PubMed Central

Vorobjev, Yury N.; Vila, Jorge A.

2009-01-01

A fast and accurate method to compute the total solvation free energies of proteins as a function of pH is presented. The method makes use of a combination of approaches, some of which have already appeared in the literature; (i) the Poisson equation is solved with an optimized fast adaptive multigrid boundary element (FAMBE) method; (ii) the electrostatic free energies of the ionizable sites are calculated for their neutral and charged states by using a detailed model of atomic charges; (iii) a set of optimal atomic radii is used to define a precise dielectric surface interface; (iv) a multilevel adaptive tessellation of this dielectric surface interface is achieved by using multisized boundary elements; and (v) 1:1 salt effects are included. The equilibrium proton binding/release is calculated with the Tanford–Schellman integral if the proteins contain more than ∼20–25 ionizable groups; for a smaller number of ionizable groups, the ionization partition function is calculated directly. The FAMBE method is tested as a function of pH (FAMBE-pH) with three proteins, namely, bovine pancreatic trypsin inhibitor (BPTI), hen egg white lysozyme (HEWL), and bovine pancreatic ribonuclease A (RNaseA). The results are (a) the FAMBE-pH method reproduces the observed pKa's of the ionizable groups of these proteins within an average absolute value of 0.4 pK units and a maximum error of 1.2 pK units and (b) comparison of the calculated total pH-dependent solvation free energy for BPTI, between the exact calculation of the ionization partition function and the Tanford–Schellman integral method, shows agreement within 1.2 kcal/mol. These results indicate that calculation of total solvation free energies with the FAMBE-pH method can provide an accurate prediction of protein conformational stability at a given fixed pH and, if coupled with molecular mechanics or molecular dynamics methods, can also be used for more realistic studies of protein folding, unfolding, and dynamics, as a function of pH. PMID:18683966

Hydrogen and water desorption on the moon - Approximate, on-line simulations

NASA Technical Reports Server (NTRS)

Blanford, G. E.; Borgesen, P.; Moeller, W.; Maurette, M.; Monart, B.

1985-01-01

The basic models that have been used over the last 15 years to describe the accumulation and release of solar wind-related species at lunar conditions at the lunar surface are reviewed. Recent results which show that these models are not totally valid are discussed. It is suggested that mature lunar surface soils may act as efficient converters for transforming the flux of energetic solar wind protons into a flux of low-energy hydrogen and water molecules continuously injected into the lunar atmosphere.

Contributions to Crustal Mechanics on Europa from Subterranean Ocean Vibrations

NASA Astrophysics Data System (ADS)

Hayes, Robert

2016-03-01

The recent discovery of subduction zones on Europa demonstrated a significant step forward in understanding the moon's surface mechanics. This work promotes the additional consideration that the surface mechanics have contributions from small relative pressure differentials in the subsurface ocean that create cracks in the surface which are then filled, sealed and healed. Crack formation can be small, as interior pressure can relatively easily breach the surface crust, generating cracks followed by common fracture formation backfilled with frozen liquid. This process will slowly increase the overall surface area of the moon with each sealed crack and fracture increasing the total surface area. This creeping growth of surface area monotonically decreases subsurface pressure which can eventually catastrophically subduct large areas of surface and so is consistent with current knowledge of observational topology on Europa. This tendency is attributed to a relatively lower energy threshold to crack the surface from interior overpressures, but a higher energy threshold to crush the spherical surface due to subsurface underpressures. Proposed mechanisms for pressure differentials include tidal forces whose Fourier components build up the resonant oscillatory modes of the subsurface ocean creating periodic under and overpressure events below the crust. This mechanism provides a means to continually reform the surface of the moon over short geological time scales. This work supported in part by federal Grant NRC-HQ-84-14-G-0059.

The Next Spaceflight Solar Irradiance Sensor: TSIS

NASA Astrophysics Data System (ADS)

Kopp, Greg; Pilewskie, Peter; Richard, Erik

2016-05-01

The Total and Spectral Solar Irradiance Sensor (TSIS) will continue measurements of the solar irradiance with improved accuracies and stabilities over extant spaceflight instruments. The two TSIS solar-observing instruments include the Total Irradiance Monitor (TIM) and the Spectral Irradiance Monitor (SIM) for measuring total- and spectral- solar-irradiance, respectively. The former provides the net energy powering the Earth’s climate system while the latter helps attribute where that energy is absorbed by the Earth’s atmosphere and surface. Both spaceflight instruments are assembled and being prepared for integration on the International Space Station. With operations commencing in late 2017, the TSIS is intended to overlap with NASA’s ongoing SOlar Radiation and Climate Experiment (SORCE) mission, which launched in 2003 and contains the first versions of both the TIM and SIM instruments, as well as with the TSI Calibration Transfer Experiment (TCTE), which began total solar irradiance measurements in 2013. We summarize the TSIS’s instrument improvements and intended solar-irradiance measurements.

An Investigation of the Influence of Waves on Sediment Processes in Skagit Bay

DTIC Science & Technology

2011-09-30

source term parameterizations common to most surface wave models, including wave generation by wind , energy dissipation from whitecapping, and...I. Total energy and peak frequency. Coastal Engineering (29), 47-78. Zijlema, M. Computation of wind -wave spectra in coastal waters with SWAN on unstructured grids Coastal Engineering, 2010, 57, 267-277 ...supply and wind on tidal flat sediment transport. It will be used to evaluate the capabilities of state-of-the-art open source sediment models and to

Gravitational pressure, apparent horizon and thermodynamics of FLRW universe in the teleparallel gravity

NASA Astrophysics Data System (ADS)

da Rocha-Neto, J. F.; Morais, B. R.

2018-04-01

In the context of the teleparallel equivalent of general relativity the concept of gravitational pressure and gravitational energy-momentum arisen in a natural way. In the case of a Friedmann-Lemaitre-Robertson-Walker space FLRW we obtain the total energy contained inside the apparent horizon and the radial pressure over the apparent horizon area. We use these definitions to written a thermodynamics relation TAdSA = dEA+PAdVA at the apparent horizon, where EA is the total energy inside the apparent horizon, VA is the areal volume of the apparent horizon, PA is the radial pressure over the apparent horizon area, SA is the entropy which can be assumed as one quarter of the apparent horizon area only for a non stationary apparent horizon. We identify TA as the temperature at the surface of the apparent horizon. We shown that for all expanding accelerated FLRW model of universe the radial pressure is positive.

Influence of Idealized Heterogeneity on Wet and Dry Planetary Boundary Layers Coupled to the Land Surface. 1; Instantaneous Fields and Statistics

NASA Technical Reports Server (NTRS)

Houser, Paul (Technical Monitor); Patton, Edward G.; Sullivan, Peter P.; Moeng, Chin-Hoh

2003-01-01

This is the first in a two-part series of manuscripts describing numerical experiments on the influence of 2-30 km striplike heterogeneity on wet and dry boundary layers coupled to the land surface. The strip-like heterogeneity is shown to dramatically alter the structure of the free-convective boundary layer by inducing significant organized circulations that modify turbulent statistics. The coupling with the land-surface modifies the circulations compared to previous studies using fixed surface forcing. Total boundary layer turbulence kinetic energy increases significantly for surface heterogeneity at scales between Lambda/z(sub i) = 4 and 9, however entrainment rates for all cases are largely unaffected by the strip-like heterogeneity.

On estimating total daily evapotranspiration from remote surface temperature measurements

NASA Technical Reports Server (NTRS)

Carlson, Toby N.; Buffum, Martha J.

1989-01-01

A method for calculating daily evapotranspiration from the daily surface energy budget using remotely sensed surface temperature and several meteorological variables is presented. Vaules of the coefficients are determined from simulations with a one-dimensional boundary layer model with vegetation cover. Model constants are obtained for vegetation and bare soil at two air temperature and wind speed levels over a range of surface roughness and wind speeds. A different means of estimating the daily evapotranspiration based on the time rate of increase of surface temperature during the morning is also considered. Both the equations using our model-derived constants and field measurements are evaluated, and a discussion of sources of error in the use of the formulation is given.

Retention of contaminants Cd and Hg adsorbed and intercalated in aluminosilicate clays: A first principles study

NASA Astrophysics Data System (ADS)

Crasto de Lima, F. D.; Miwa, R. H.; Miranda, Caetano R.

2017-11-01

Layered clay materials have been used to incorporate transition metal (TM) contaminants. Based on first-principles calculations, we have examined the energetic stability and the electronic properties due to the incorporation of Cd and Hg in layered clay materials, kaolinite (KAO) and pyrophyllite (PYR). The TM can be (i) adsorbed on the clay surface as well as (ii) intercalated between the clay layers. For the intercalated case, the contaminant incorporation rate can be optimized by controlling the interlayer spacing of the clay, namely, pillared clays. Our total energy results reveal that the incorporation of the TMs can be maximized through a suitable tuning of vertical distance between the clay layers. Based on the calculated TM/clay binding energies and the Langmuir absorption model, we estimate the concentrations of the TMs. Further kinetic properties have been examined by calculating the activation energies, where we found energy barriers of ˜20 and ˜130 meV for adsorbed and intercalated cases, respectively. The adsorption and intercalation of ionized TM adatoms were also considered within the deprotonated KAO surface. This also leads to an optimal interlayer distance which maximizes the TM incorporation rate. By mapping the total charge transfers at the TM/clay interface, we identify a net electronic charge transfer from the TM adatoms to the topmost clay surface layer. The effect of such a charge transfer on the electronic structure of the clay (host) has been examined through a set of X-ray absorption near edge structure (XANES) simulations, characterizing the changes of the XANES spectra upon the presence of the contaminants. Finally, for the pillared clays, we quantify the Cd and Hg K-edge energy shifts of the TMs as a function of the interlayer distance between the clay layers and the Al K-edge spectra for the pristine and pillared clays.

Realization of a near-perfect antireflection coating for silicon solar energy utilization.

PubMed

Kuo, Mei-Ling; Poxson, David J; Kim, Yong Sung; Mont, Frank W; Kim, Jong Kyu; Schubert, E Fred; Lin, Shawn-Yu

2008-11-01

To harness the full spectrum of solar energy, Fresnel reflection at the surface of a solar cell must be eliminated over the entire solar spectrum and at all angles. Here, we show that a multilayer nanostructure having a graded-index profile, as predicted by theory [J. Opt. Soc. Am. 66, 515 (1976); Appl. Opt. 46, 6533 (2007)], can accomplish a near-perfect transmission of all-color of sunlight. An ultralow total reflectance of 1%-6% has been achieved over a broad spectrum, lambda = 400 to 1600 nm, and a wide range of angles of incidence, theta = 0 degrees-60 degrees . The measured angle- and wavelength-averaged total reflectance of 3.79% is the smallest ever reported in the literature, to our knowledge.

Applications of Micro-CT scanning in medicine and dentistry: Microstructural analyses of a Wistar Rat mandible and a urinary tract stone

NASA Astrophysics Data System (ADS)

Latief, F. D. E.; Sari, D. S.; Fitri, L. A.

2017-08-01

High-resolution tomographic imaging by means of x-ray micro-computed tomography (μCT) has been widely utilized for morphological evaluations in dentistry and medicine. The use of μCT follows a standard procedure: image acquisition, reconstruction, processing, evaluation using image analysis, and reporting of results. This paper discusses methods of μCT using a specific scanning device, the Bruker SkyScan 1173 High Energy Micro-CT. We present a description of the general workflow, information on terminology for the measured parameters and corresponding units, and further analyses that can potentially be conducted with this technology. Brief qualitative and quantitative analyses, including basic image processing (VOI selection and thresholding) and measurement of several morphometrical variables (total VOI volume, object volume, percentage of total volume, total VOI surface, object surface, object surface/volume ratio, object surface density, structure thickness, structure separation, total porosity) were conducted on two samples, the mandible of a wistar rat and a urinary tract stone, to illustrate the abilities of this device and its accompanying software package. The results of these analyses for both samples are reported, along with a discussion of the types of analyses that are possible using digital images obtained with a μCT scanning device, paying particular attention to non-diagnostic ex vivo research applications.

Morphological evolution in a strained-heteroepitaxial solid droplet on a rigid substrate: Dynamical simulations

NASA Astrophysics Data System (ADS)

Ogurtani, Tarik Omer; Celik, Aytac; Oren, Ersin Emre

2010-09-01

A systematic study based on the self-consistent dynamical simulations is presented for the spontaneous evolution of an isolated thin solid droplet (bump) on a rigid substrate, which is driven by the surface drift diffusion induced by the capillary and mismatch stresses. In this study, we mainly focused on the development kinetics of the "Stranski-Krastanow" island type morphology, initiated by the nucleation route rather than the surface roughening scheme. The physicomathematical model, which bases on the irreversible thermodynamics treatment of surfaces and interfaces with singularities [T. O. Ogurtani, J. Chem. Phys. 124, 144706 (2006)], furnishes us to have autocontrol on the otherwise free-motion of the triple junction contour line between the substrate and the droplet without presuming any equilibrium dihedral contract (wetting) angles at the edges. During the development of the bell-shaped Stranski-Krastanow island through the mass accumulation at the central region of the droplet via surface drift diffusion with and/or without growth, the formation of an extremely thin wetting layer is observed. This wetting layer has a thickness of a fraction of a nanometer and covers not only the initial computation domain but also its further extension beyond the original boundaries. We also observed the formation of the multiple islands separated by shallow wetting layers above a certain threshold level of the mismatch strain and/or the size (i.e., volume) of the droplets. This threshold level depends on the initial physicochemical data and the aspect ratio (i.e., shape) of the original droplets. During the course of the simulations, we continuously tracked both the morphology (i.e., the peak height, the extension of the wetting layer beyond the domain boundaries, and the triple junction contact angle) and energetic (the global Helmholtz free energy changes associated with the total strain and surface energy variations) in the system. We observed that the morphology related quantities are reaching certain saturation limits or plateaus, when the growth mode is turned-off. On the other hand, the global Helmholtz free energy showed a steady decrease in time even though the total surface free energy of the droplet reaches a stationary value as expected a priori. Based on these observations and according to the accepted irreversible thermodynamic terminology as coined by celebrated Prigogine, we state that the Stranski-Krastanow type island morphologies are genuine stationary nonequilibrium states.

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.

Atomic force microscopy and X-ray photoelectron spectroscopy study of NO2 reactions on CaCO3 (1014) surfaces in humid environments.

PubMed

Baltrusaitis, Jonas; Grassian, Vicki H

2012-09-13

In this study, alternating current (AC) mode atomic force microscopy (AFM) combined with phase imaging and X-ray photoelectron spectroscopy (XPS) were used to investigate the effect of nitrogen dioxide (NO2) adsorption on calcium carbonate (CaCO3) (101̅4) surfaces at 296 K in the presence of relative humidity (RH). At 70% RH, CaCO3 (101̅4) surfaces undergo rapid formation of a metastable amorphous calcium carbonate layer, which in turn serves as a substrate for recrystallization of a nonhydrated calcite phase, presumably vaterite. The adsorption of nitrogen dioxide changes the surface properties of CaCO3 (101̅4) and the mechanism for formation of new phases. In particular, the first calcite nucleation layer serves as a source of material for further island growth; when it is depleted, there is no change in total volume of nitrocalcite, Ca(NO3)2, particles formed whereas the total number of particles decreases. This indicates that these particles are mobile and coalesce. Phase imaging combined with force curve measurements reveals areas of inhomogeneous energy dissipation during the process of water adsorption in relative humidity experiments, as well as during nitrocalcite particle formation. Potential origins of the different energy dissipation modes within the sample are discussed. Finally, XPS analysis confirms that NO2 adsorbs on CaCO3 (101̅4) in the form of nitrate (NO3(-)) regardless of environmental conditions or the pretreatment of the calcite surface at different relative humidity.

Carbon-Water-Energy Relations for Selected River Basins

NASA Technical Reports Server (NTRS)

Choudhury, B. J.

1998-01-01

A biophysical process-based model was run using satellite, assimilated and ancillary data for four years (1987-1990) to calculate components of total evaporation (transpiration, interception, soil and snow evaporation), net radiation, absorbed photosynthetically active radiation and net primary productivity over the global land surface. Satellite observations provided fractional vegetation cover, solar and photosynthetically active radiation incident of the surface, surface albedo, fractional cloud cover, air temperature and vapor pressure. The friction velocity and surface air pressure are obtained from a four dimensional data assimilation results, while precipitation is either only surface observations or a blended product of surface and satellite observations. All surface and satellite data are monthly mean values; precipitation has been disaggregated into daily values. All biophysical parameters of the model are prescribed according to published records. From these global land surface calculations results for river basins are derived using digital templates of basin boundaries. Comparisons with field observations (micrometeorologic, catchment water balance, biomass production) and atmospheric water budget analysis for monthly evaporation from six river basins have been done to assess errors in the calculations. Comparisons are also made with previous estimates of zonal variations of evaporation and net primary productivity. Efficiencies of transpiration, total evaporation and radiation use, and evaporative fraction for selected river basins will be presented.

Higher Order Multipole Potentials and Electrostatic Screening Effects on Cohesive Energy and Bulk Modulus of Metallic Nanoparticles

NASA Astrophysics Data System (ADS)

Barakat, T.

2011-12-01

Higher order multipole potentials and electrostatic screening effects are introduced to incorporate the dangling bonds on the surface of a metallic nanopaticle and to modify the coulomb like potential energy terms, respectively. The total interaction energy function for any metallic nanoparticle is represented in terms of two- and three-body potentials. The two-body part is described by dipole-dipole interaction potential, and in the three-body part, triple-dipole (DDD) and dipole-dipole-quadrupole (DDQ) terms are included. The size-dependent cohesive energy and bulk modulus are observed to decrease with decreasing sizes, a result which is in good agreement with the experimental values of Mo and W nanoparticles.

Operational and LIS-Based North American Land Data Assimilation Systems at National Centers for Environmental Prediction: Capability in Simulating Water and Energy Budget over the Western United States

NASA Astrophysics Data System (ADS)

Mitchell, K.; Xia, Y.; Ek, M. B.; Mocko, D. M.; Kumar, S.; Peters-Lidard, C. D.

2016-12-01

NLDAS is a multi-institutional collaborative project sponsored by NOAA's Climate Program Office and NASA's Terrestrial Hydrological Program. NLDAS has a long successful history of producing soil moisture, snow cover, total runoff and streamflow products via application of surface meteorology and precipitation datasets to drive four land-surface models (i.e., Noah, Mosaic, SAC, VIC). The purpose of the NLDAS system is to support numerous research and operational applications in the land modeling and water resources management communities. Since the operational NLDAS version was successfully implemented at NCEP in August 2014, NLDAS products are being used by over 5000 users annually worldwide, including academia, governmental agencies, and private enterprises. Over 71 million files and 144 Tb of data were downloaded in 2015. As we endeavor to increase the quality and breadth of NLDAS products, a joint effort between NASA and NCEP is underway to enable the assimilation of hydrology-relevant remote sensing datasets within NLDAS through the NASA Land Information System (LIS). The use of LIS will also enable easier transition of newly upgraded land surface models into NCEP NLDAS operations. Cold season processes significantly affect water and energy cycles, and their partitioning. As such, in the evaluation of NLDAS systems it is important to assess water and energy exchanges and/or partitioning processes over high-elevations. The Rocky Mountain region of the western U. S. is chosen as such a region to analyze and compare snow water equivalent (SWE), snow cover, snow melt, snow sublimation, total runoff, and sensible heat and latent heat flux. Reference data sets (observation-based and reanalysis) of monthly SWE, streamflow, evapotranspiration, GRACE-based total water storage change, and energy fluxes are used to evaluate model-simulated results. The results show several key factors that affect model simulations: (1) forcing errors such as precipitation partitioning into snowfall and rainfall, (2) snow albedo, (3) refreezing of melted snow, (4) boundary layer stability, and (5) freezing and thawing of soil. Though the anomaly correlations indicate good agreement with the observations or reanalysis products, large quantitative differences are evident in certain cases.

Optimization of intermittent microwave–convective drying using response surface methodology

PubMed Central

Aghilinategh, Nahid; Rafiee, Shahin; Hosseinpur, Soleiman; Omid, Mahmoud; Mohtasebi, Seyed Saeid

2015-01-01

In this study, response surface methodology was used for optimization of intermittent microwave–convective air drying (IMWC) parameters with employing desirability function. Optimization factors were air temperature (40–80°C), air velocity (1–2 m/sec), pulse ratio) PR ((2–6), and microwave power (200–600 W) while responses were rehydration ratio, bulk density, total phenol content (TPC), color change, and energy consumption. Minimum color change, bulk density, energy consumption, maximum rehydration ratio, and TPC were assumed as criteria for optimizing drying conditions of apple slices in IMWC. The optimum values of process variables were 1.78 m/sec air velocity, 40°C air temperature, PR 4.48, and 600 W microwave power that characterized by maximum desirability function (0.792) using Design expert 8.0. The air temperature and microwave power had significant effect on total responses, but the role of air velocity can be ignored. Generally, the results indicated that it was possible to obtain a higher desirability value if the microwave power and temperature, respectively, increase and decrease. PMID:26286706

Strain-induced alignment and phase behavior of blue phase liquid crystals confined to thin films.

PubMed

Bukusoglu, Emre; Martinez-Gonzalez, Jose A; Wang, Xiaoguang; Zhou, Ye; de Pablo, Juan J; Abbott, Nicholas L

2017-12-06

We report on the influence of surface confinement on the phase behavior and strain-induced alignment of thin films of blue phase liquid crystals (BPs). Confining surfaces comprised of bare glass, dimethyloctadecyl [3-(trimethoxysilyl)propyl] ammonium chloride (DMOAP)-functionalized glass, or polyvinyl alcohol (PVA)-coated glass were used with or without mechanically rubbing to influence the azimuthal anchoring of the BPs. These experiments reveal that confinement can change the phase behavior of the BP films. For example, in experiments performed with rubbed-PVA surfaces, we measured the elastic strain of the BPs to change the isotropic-BPII phase boundary, suppressing formation of BPII for film thicknesses incommensurate with the BPII lattice. In addition, we observed strain-induced alignment of the BPs to exhibit a complex dependence on both the surface chemistry and azimuthal alignment of the BPs. For example, when using bare glass surfaces causing azimuthally degenerate and planar anchoring, BPI oriented with (110) planes of the unit cell parallel to the contacting surfaces for thicknesses below 3 μm but transitioned to an orientation with (200) planes aligned parallel to the contacting surfaces for thicknesses above 4 μm. In contrast, BPI aligned with (110) planes parallel to confining surfaces for all other thicknesses and surface treatments, including bare glass with uniform azimuthal alignment. Complementary simulations based on minimization of the total free energy (Landau-de Gennes formalism) confirmed a thickness-dependent reorientation due to strain of BPI unit cells within a window of surface anchoring energies and in the absence of uniform azimuthal alignment. In contrast to BPI, BPII did not exhibit thickness-dependent orientations but did exhibit orientations that were dependent on the surface chemistry, a result that was also captured in simulations by varying the anchoring energies. Overall, the results in this paper reveal that the orientations assumed by BPs in thin films reflect a complex interplay of surface interactions and elastic energies associated with strain of the BP lattice. The results also provide new principles and methods to control the structure and properties of BP thin films, which may find use in BP-templated material synthesis, and BP-based optical and electronic devices.

Differential adsorption of CHON isomers at interstellar grain surfaces

NASA Astrophysics Data System (ADS)

Lattelais, M.; Pauzat, F.; Ellinger, Y.; Ceccarelli, C.

2015-06-01

Context. The CHON generic chemical formula covers different isomers such as isocyanic acid (HNCO), cyanic acid (HOCN), fulminic acid (HCNO), and isofulminic acid (HONC); the first three have been identified in a large variety of environments in the interstellar medium (ISM). Several phenomena could be at the origin of the observed abundances, such as different pathways of formation and destruction involving gas phase reactions with different possible activation barriers and/or surface processes depending on the local temperature and the nature of the support. Aims: The scope of this article is to shed some light on the interaction of the CHON isomers with interstellar grains as a function of the nature of the surface and to determine the corresponding adsorption energies in order to find whether this phenomenon could play a role in the abundances observed in the ISM. Methods: The question was addressed by means of numerical simulations using first principle periodic density functional theory (DFT) to represent the grain support as a solid of infinite dimension. Results: Regardless of the nature of the model surface (water ice, graphene, silica), two different classes of isomers were identified: weakly bound (HNCO and HCNO) and strongly bound (HOCN and HONC), with the adsorption energies of the latter group being about twice those of the former. The range of the adsorption energies is (from highest to lowest) HOCN > HONC > HNCO > HCNO. They are totally disconnected from the relative stabilities, which range from HNCO > HOCN > HCNO > HONC. Conclusions: The possibility of hydrogen bonding is the discriminating factor in the trapping of CHON species on grain surfaces. Whatever the environment, differential adsorption is effective and its contribution to the molecular abundances should not be ignored. The theoretical adsorption energies provided here could be profitably used for a more realistic modeling of molecule-surfaces interactions.

A spherical electron cloud hopping model for studying product branching ratios of dissociative recombination.

PubMed

Yu, Hua-Gen

2008-05-21

A spherical electron cloud hopping (SECH) model is proposed to study the product branching ratios of dissociative recombination (DR) of polyatomic systems. In this model, the fast electron-captured process is treated as an instantaneous hopping of a cloud of uniform spherical fractional point charges onto a target M+q ion (or molecule). The sum of point charges (-1) simulates the incident electron. The sphere radius is determined by a critical distance (Rc eM) between the incoming electron (e-) and the target, at which the potential energy of the e(-)-M+q system is equal to that of the electron-captured molecule M+q(-1) in a symmetry-allowed electronic state with the same structure as M(+q). During the hopping procedure, the excess energies of electron association reaction are dispersed in the kinetic energies of M+q(-1) atoms to conserve total energy. The kinetic energies are adjusted by linearly adding atomic momenta in the direction of driving forces induced by the scattering electron. The nuclear dynamics of the resultant M+q(-1) molecule are studied by using a direct ab initio dynamics method on the adiabatic potential energy surface of M+q(-1), or together with extra adiabatic surface(s) of M+q(-1). For the latter case, the "fewest switches" surface hopping algorithm of Tully was adapted to deal with the nonadiabaticity in trajectory propagations. The SECH model has been applied to study the DR of both CH+ and H3O+(H2O)2. The theoretical results are consistent with the experiment. It was found that water molecules play an important role in determining the product branching ratios of the molecular cluster ion.

Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces

PubMed Central

2014-01-01

Conspectus The understanding of adsorption and reactions of (large) organic molecules at metal surfaces plays an increasingly important role in modern surface science and technology. Such hybrid inorganic/organic systems (HIOS) are relevant for many applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. Obviously, the predictive modeling and understanding of the structure and stability of such hybrid systems is an essential prerequisite for tuning their electronic properties and functions. At present, density-functional theory (DFT) is the most promising approach to study the structure, stability, and electronic properties of complex systems, because it can be applied to both molecules and solids comprising thousands of atoms. However, state-of-the-art approximations to DFT do not provide a consistent and reliable description for HIOS, which is largely due to two issues: (i) the self-interaction of the electrons with themselves arising from the Hartree term of the total energy that is not fully compensated in approximate exchange-correlation functionals, and (ii) the lack of long-range part of the ubiquitous van der Waals (vdW) interactions. The self-interaction errors sometimes lead to incorrect description of charge transfer and electronic level alignment in HIOS, although for molecules adsorbed on metals these effects will often cancel out in total energy differences. Regarding vdW interactions, several promising vdW-inclusive DFT-based methods have been recently demonstrated to yield remarkable accuracy for intermolecular interactions in the gas phase. However, the majority of these approaches neglect the nonlocal collective electron response in the vdW energy tail, an effect that is particularly strong in condensed phases and at interfaces between different materials. Here we show that the recently developed DFT+vdWsurf method that accurately accounts for the collective electronic response effects enables reliable modeling of structure and stability for a broad class of organic molecules adsorbed on metal surfaces. This method was demonstrated to achieve quantitative accuracy for aromatic hydrocarbons (benzene, naphthalene, anthracene, and diindenoperylene), C60, and sulfur/oxygen-containing molecules (thiophene, NTCDA, and PTCDA) on close-packed and stepped metal surfaces, leading to an overall accuracy of 0.1 Å in adsorption heights and 0.1 eV in binding energies with respect to state-of-the-art experiments. An unexpected finding is that vdW interactions contribute more to the binding of strongly bound molecules on transition-metal surfaces than for molecules physisorbed on coinage metals. The accurate inclusion of vdW interactions also significantly improves tilting angles and adsorption heights for all the studied molecules, and can qualitatively change the potential-energy surface for adsorbed molecules with flexible functional groups. Activation barriers for molecular switches and reaction precursors are modified as well. PMID:24915492

Surface modification of gutta-percha cones by non-thermal plasma.

PubMed

Prado, Maíra; Menezes, Marilia Santana de Oliveira; Gomes, Brenda Paula Figueiredo de Almeida; Barbosa, Carlos Augusto de Melo; Athias, Leonardo; Simão, Renata Antoun

2016-11-01

This study was designed to evaluate the effects of Oxygen and Argon plasma on gutta-percha surfaces. A total of 185 flat smooth gutta-percha surfaces were used. Samples were divided into groups: control: no plasma treatment; Oxygen: treatment with Oxygen plasma for 1min; Argon: treatment with Argon plasma for 1min. Samples were evaluated topographically by scanning electron microscopy and atomic force microscopy; and chemically by Fourier Transform-infrared Spectroscopy. A goniometer was used to determine the surface free energy and the wettability of the endodontic sealers. Additionally 60 bovine teeth were filled using pellets of gutta-percha (control, oxygen and argon plasma) and the sealers. Teeth were evaluated by push-out and microleakage tests. Data were statistically analyzed using specific tests. Argon plasma did not change the surface topography, while Oxygen plasma led to changes. Both treatments chemically modified the gutta-percha surface. Argon and Oxygen plasma increased the surface free energy and favored the wettability of AH Plus and Pulp Canal Sealer EWT. Regarding bond strength analysis, for AH Plus sealer, both plasma treatments on gutta-percha favored the bond strength to dentin. However, for Pulp Canal Sealer, there is no statistically significant influence. For leakage test, dye penetration occurred between sealer and dentin in all groups. In conclusion, Oxygen plasma led to both topographic and chemical changes in the gutta-percha surface, while Argon plasma caused only chemical changes. Both treatments increased the surface free energy, favoring the wettability of AH Plus and Pulp Canal Sealer EWT sealers and influenced positively in the adhesion and leakage. Copyright © 2016 Elsevier B.V. All rights reserved.

Adhesion, friction, and wear behavior of clean metal-ceramic couples

NASA Technical Reports Server (NTRS)

Miyoshi, Kazuhisa

1995-01-01

When a clean metal is brought into contact with a clean, harder ceramic in ultrahigh vacuum, strong bonds form between the two materials. The interfacial bond strength between the metal and ceramic surfaces in sliding contact is generally greater than the cohesive bond strength in the metal. Thus, fracture of the cohesive bonds in the metal results when shearing occurs. These strong interfacial bonds and the shearing fracture in the metal are the main causes of the observed wear behavior and the transfer of the metal to the ceramic. In the literature, the surface energy (bond energy) per unit area of the metal is shown to be related to the degree of interfacial bond strength per unit area. Because the two materials of a metal-ceramic couple have markedly different ductilities, contact can cause considerable plastic deformation of the softer metal. It is the ductility of the metal, then, that determines the real area of contact. In general, the less ductile the metal, the smaller the real area of contact. The coefficient of friction for clean surfaces of metal-ceramic couples correlates with the metals total surface energy in the real area of contact gamma A (which is the product of the surface energy per unit area of the metal gamma and the real area of contact (A)). The coefficient of friction increases as gamma A increases. Furthermore, gamma A is associated with the wear and transfer of the metal at the metal-ceramic interface: the higher the value of gamma A, the greater the wear and transfer of the metal.

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.

Structure of high-index GaAs surfaces - the discovery of the stable GaAs(2511) surface

NASA Astrophysics Data System (ADS)

Jacobi, K.; Geelhaar, L.; Márquez, J.

We present a brief overview of surface structures of high-index GaAs surfaces, putting emphasis on recent progress in our own laboratory. By adapting a commercial scanning tunneling microscope (STM) to our molecular beam epitaxy and ultra high vacuum analysis chamber system, we have been able to atomically resolve the GaAs( {1} {1} {3})B(8 ×1), (114)Aα2(2×1), (137), (3715), and (2511) surface structures. In cooperation with P. Kratzer and M. Scheffler from the Theory Department of the Fritz-Haber Institute we determined the structure of some of these surfaces by comparing total-energy calculations and STM image simulations with the atomically resolved STM images. We present the results for the {112}, {113}, and {114} surfaces. Then we describe what led us to proceed into the inner parts of the stereographic triangle and to discover the hitherto unknown stable GaAs(2511) surface.

Surface reaction of silicon chlorides during atomic layer deposition of silicon nitride

NASA Astrophysics Data System (ADS)

Yusup, Luchana L.; Park, Jae-Min; Mayangsari, Tirta R.; Kwon, Young-Kyun; Lee, Won-Jun

2018-02-01

The reaction of precursor with surface active site is the critical step in atomic layer deposition (ALD) process. We performed the density functional theory calculation with DFT-D correction to study the surface reaction of different silicon chloride precursors during the first half cycle of ALD process. SiCl4, SiH2Cl2, Si2Cl6 and Si3Cl8 were considered as the silicon precursors, and an NH/SiNH2*-terminated silicon nitride surface was constructed to model the thermal ALD processes using NH3 as well as the PEALD processes using NH3 plasma. The total energies of the system were calculated for the geometry-optimized structures of physisorption, chemisorption, and transition state. The order of silicon precursors in energy barrier, from lowest to highest, is Si3Cl8 (0.92 eV), Si2Cl6 (3.22 eV), SiH2Cl2 (3.93 eV) and SiCl4 (4.49 eV). Silicon precursor with lower energy barrier in DFT calculation showed lower saturation dose in literature for both thermal and plasma-enhanced ALD of silicon nitride. Therefore, DFT calculation is a promising tool in predicting the reactivity of precursor during ALD process.

Transcriptome analysis of Haloquadratum walsbyi: vanity is but the surface.

PubMed

Bolhuis, Henk; Martín-Cuadrado, Ana Belén; Rosselli, Riccardo; Pašić, Lejla; Rodriguez-Valera, Francisco

2017-07-03

Haloquadratum walsbyi dominates saturated thalassic lakes worldwide where they can constitute up to 80-90% of the total prokaryotic community. Despite the abundance of the enigmatic square-flattened cells, only 7 isolates are currently known with 2 genomes fully sequenced and annotated due to difficulties to grow them under laboratory conditions. We have performed a transcriptomic analysis of one of these isolates, the Spanish strain HBSQ001 in order to investigate gene transcription under light and dark conditions. Despite a potential advantage for light as additional source of energy, no significant differences were found between light and dark expressed genes. Constitutive high gene expression was observed in genes encoding surface glycoproteins, light mediated proton pumping by bacteriorhodopsin, several nutrient uptake systems, buoyancy and storage of excess carbon. Two low expressed regions of the genome were characterized by a lower codon adaptation index, low GC content and high incidence of hypothetical genes. Under the extant cultivation conditions, the square hyperhalophile devoted most of its transcriptome towards processes maintaining cell integrity and exploiting solar energy. Surface glycoproteins are essential for maintaining the large surface to volume ratio that facilitates light and organic nutrient harvesting whereas constitutive expression of bacteriorhodopsin warrants an immediate source of energy when light becomes available.

Surface free energy analysis of oil palm empty fruit bunches fiber reinforced biocomposites

NASA Astrophysics Data System (ADS)

Suryadi, G. S.; Nikmatin, S.; Sudaryanto; Irmansyah; Sukaryo, S. G.

2017-05-01

Study of the size effect of natural fiber from oil palm empty fruit bunches (OPEFB) as filler, onto the contact angle and surface free energy of fiber reinforced biocomposites has been done. The OPEFB fibers were prepared by mechanical milling and sieving to obtain various sizes of fiber (long-fiber, medium-fiber, short-fiber, and microparticle). The biocomposites has been produced by extrusion using single-screw extruder with EFB fiber as filler, recycled Acrylonitrile Butadiene Styrene (ABS) polymer as matrix, and primary antioxidant, acid scavanger, and coupling agent as additives. The obtained biocomposites in form of granular, were made into test piece by injection molding method. Contact angles of water, methanol, and hexane on the surface of biocomposites at room temperature were measured using Phoenix 300 Contact Angle Analyzer. The surface free energy (SFE) and their components were calculated using three previous known methods (Girifalco-Good-Fowkes-Young (GGFY), Owens-Wendt, and van Oss-Chaudhury-Good (vOCG)). The results showed that total SFE of Recycled ABS as control was about 24.38 mJ/m2, and SFE of biocomposites was lower than control, decreased with decreasing of EFB fiber size as biocomposites filler. The statistical analysis proved that there are no statistically significant differences in the value of the SFE calculated with the three different methods.

A contact mechanics model for ankle implants with inclusion of surface roughness effects

NASA Astrophysics Data System (ADS)

Hodaei, M.; Farhang, K.; Maani, N.

2014-02-01

Total ankle replacement is recognized as one of the best procedures to treat painful arthritic ankles. Even though this method can relieve patients from pain and reproduce the physiological functions of the ankle, an improper design can cause an excessive amount of metal debris due to wear, causing toxicity in implant recipient. This paper develops a contact model to treat the interaction of tibia and talus implants in an ankle joint. The contact model describes the interaction of implant rough surfaces including both elastic and plastic deformations. In the model, the tibia and the talus surfaces are viewed as macroscopically conforming cylinders or conforming multi-cylinders containing micrometre-scale roughness. The derived equations relate contact force on the implant and the minimum mean surface separation of the rough surfaces. The force is expressed as a statistical integral function of asperity heights over the possible region of interaction of the roughness of the tibia and the talus implant surfaces. A closed-form approximate equation relating contact force and minimum separation is used to obtain energy loss per cycle in a load-unload sequence applied to the implant. In this way implant surface statistics are related to energy loss in the implant that is responsible for internal void formation and subsequent wear and its harmful toxicity to the implant recipient.

Electron correlation at the MgF2(110) surface: a comparison of incremental and local correlation methods.

PubMed

Hammerschmidt, Lukas; Maschio, Lorenzo; Müller, Carsten; Paulus, Beate

2015-01-13

We have applied the Method of Increments and the periodic Local-MP2 approach to the study of the (110) surface of magnesium fluoride, a system of significant interest in heterogeneous catalysis. After careful assessment of the approximations inherent in both methods, the two schemes, though conceptually different, are shown to yield nearly identical results. This remains true even when analyzed in fine detail through partition of the individual contribution to the total energy. This kind of partitioning also provides thorough insight into the electron correlation effects underlying the surface formation process, which are discussed in detail.

Communication: A new ab initio potential energy surface for HCl-H2O, diffusion Monte Carlo calculations of D0 and a delocalized zero-point wavefunction.

PubMed

Mancini, John S; Bowman, Joel M

2013-03-28

We report a global, full-dimensional, ab initio potential energy surface describing the HCl-H2O dimer. The potential is constructed from a permutationally invariant fit, using Morse-like variables, to over 44,000 CCSD(T)-F12b∕aug-cc-pVTZ energies. The surface describes the complex and dissociated monomers with a total RMS fitting error of 24 cm(-1). The normal modes of the minima, low-energy saddle point and separated monomers, the double minimum isomerization pathway and electronic dissociation energy are accurately described by the surface. Rigorous quantum mechanical diffusion Monte Carlo (DMC) calculations are performed to determine the zero-point energy and wavefunction of the complex and the separated fragments. The calculated zero-point energies together with a De value calculated from CCSD(T) with a complete basis set extrapolation gives a D0 value of 1348 ± 3 cm(-1), in good agreement with the recent experimentally reported value of 1334 ± 10 cm(-1) [B. E. Casterline, A. K. Mollner, L. C. Ch'ng, and H. Reisler, J. Phys. Chem. A 114, 9774 (2010)]. Examination of the DMC wavefunction allows for confident characterization of the zero-point geometry to be dominant at the C(2v) double-well saddle point and not the C(s) global minimum. Additional support for the delocalized zero-point geometry is given by numerical solutions to the 1D Schrödinger equation along the imaginary-frequency out-of-plane bending mode, where the zero-point energy is calculated to be 52 cm(-1) above the isomerization barrier. The D0 of the fully deuterated isotopologue is calculated to be 1476 ± 3 cm(-1), which we hope will stand as a benchmark for future experimental work.

Effect of MeV Electron Radiation on Europa’s Surface Ice Analogs

NASA Astrophysics Data System (ADS)

Gudipati, Murthy; Henderson, Bryana; Bateman, Fred

2017-10-01

MeV electrons that impact Europa’s trailing hemisphere and cause both physical and chemical alteration of the surface and near-surface. The trailing hemisphere receives far lower fluxes above 25 MeV as compared with lower energy particles, but can cause significant chemical and physical modifications at these energies. With NASA's planned Europa Clipper mission and a Europa Lander Concept on the horizon, it is critical to understand and quantify the effect of Europa’s radiation environment on the surface and near surface.Electrons penetrate through ice by far the deepest at any given energy compared to protons and ions, making the role of electrons very important to understand. In addition, secondary radiation - Bremsstrahlung, in X-ray wavelengths - is generated during high-energy particle penetration through solids. Secondary X-rays are equally lethal to life and penetrate even deeper than electrons, making the cumulative effect of radiation on damaging organic matter on the near surface of Europa a complex process that could have effects several meters below Europa’s surface. Other physical properties such as coloration could be caused by radiation.In order to quantify this effect under realistic Europa trailing hemisphere conditions, we devised, built, tested, and obtained preliminary results using our ICE-HEART instrument prototype totally funded by JPL’s internal competition funding for Research and Technology Development. Our Ice Chamber for Europa High-Energy Electron And Radiation-Environment Testing (ICE-HEART) operates at ~100 K. We have also implemented a magnet that is used to remove primary electrons subsequent to passing through an ice column, in order to determine the flux of secondary X-radiation and its penetration through ice.Some of the first results from these studies will be presented and their relevance to understand physical and chemical properties of Europa’s trailing hemisphere surface.This work has been carried out at Jet Propulsion Laboratory, California Institute of Technology under a contract with the National Aeronautics and Space Administration, and funded by JPL’s R&TD Program and NASA Solar System Workings Program.

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

Yang, Zhaoqing; Wang, Taiping

A three-dimensional coastal ocean model with a tidal turbine module was used in this paper to study the effects of tidal energy extraction on temperature and salinity stratification and density driven two-layer estuarine circulation. Numerical experiments with various turbine array configurations were carried out to investigate the changes in tidally mean temperature, salinity and velocity profiles in an idealized stratified estuary that connects to coastal water through a narrow tidal channel. The model was driven by tides, river inflow and sea surface heat flux. To represent the realistic size of commercial tidal farms, model simulations were conducted based on amore » small percentage of the total number of turbines that would generate the maximum extractable energy in the system. Model results indicated that extraction of tidal energy will increase the vertical mixing and decrease the stratification in the estuary. Extraction of tidal energy has stronger impact on the tidally-averaged salinity, temperature and velocity in the surface layer than the bottom. Energy extraction also weakens the two-layer estuarine circulation, especially during neap tides when tidal mixing the weakest and energy extraction is the smallest. Model results also show that energy generation can be much more efficient with higher hub height with relatively small changes in stratification and two-layer estuarine circulation.« less

A density functional study of atomic hydrogen and oxygen chemisorption on the relaxed (0001) surface of double hexagonal close packed americium

NASA Astrophysics Data System (ADS)

Dholabhai, P. P.; Atta-Fynn, R.; Ray, A. K.

2008-02-01

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals method. Chemisorption energies were optimized with respect to the distance of the adatom from the relaxed surface for three adsorption sites, namely top, bridge, and hollow hcp sites, the adlayer structure corresponding to coverage of a 0.25 monolayer in all cases. Chemisorption energies were computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at the fully relativistic level (with spin-orbit coupling SOC). The two-fold bridge adsorption site was found to be the most stable site for O at both the NSOC and SOC theoretical levels with chemisorption energies of 8.204 eV and 8.368 eV respectively, while the three-fold hollow hcp adsorption site was found to be the most stable site for H with chemisorption energies of 3.136 eV at the NSOC level and 3.217 eV at the SOC level. The respective distances of the H and O adatoms from the surface were found to be 1.196 Åand 1.164 Å. Overall our calculations indicate that chemisorption energies in cases with SOC are slightly more stable than the cases with NSOC in the 0.049 0.238 eV range. The work functions and net magnetic moments respectively increased and decreased in all cases compared with the corresponding quantities of bare dhcp Am (0001) surface. The partial charges inside the muffin-tins, difference charge density distributions, and the local density of states have been used to analyze the Am-adatom bond interactions in detail. The implications of chemisorption on Am 5f electron localization-delocalization are also discussed.

Modelling of micromachining of human tooth enamel by erbium laser radiation

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

Belikov, A V; Skrypnik, A V; Shatilova, K V

We consider a 3D cellular model of human tooth enamel and a photomechanical cellular model of enamel ablation by erbium laser radiation, taking into account the structural peculiarities of enamel, energy distribution in the laser beam cross section and attenuation of laser energy in biological tissue. The surface area of the texture in enamel is calculated after its micromachining by erbium laser radiation. The influence of the surface area on the bond strength of enamel with dental filling materials is discussed. A good correlation between the computer simulation of the total work of adhesion and experimentally measured bond strength betweenmore » the dental filling material and the tooth enamel after its micromachining by means of YAG : Er laser radiation is attained. (laser biophotonics)« less

Sputtering of sulfur by kiloelectronvolt ions - Application to the magnetospheric plasma interaction with Io

NASA Technical Reports Server (NTRS)

Chrisey, D. B.; Johnson, R. E.; Phipps, J. A.; Mcgrath, M. A.; Boring, J. W.

1987-01-01

Accurate measurements of the yields, mass spectra, and energy spectra of ejected sulfur are presented based on vapor deposits of sulfur at temperatures and ion energies relevant to the plasma interaction with the surface of Io. The measured sputtering yields are much lower than previous estimates for room temperature sulfur films, but are comparable to previous measurements of low-temperature keV ion sputtering of SO2. Results suggest that if ions reach the surface of Io its atmosphere will have a nonnegligible sulfur component which is primarily S2. Comparison of injection rates determined for sulfur with those for SO2 indicates that injection from sulfur deposits contributes 13 percent to the total mass injection rate of about 2-3 x 10 to the 29th amu/sec.

Sensitivity of the nuclear deformability and fission barriers to the equation of state

NASA Astrophysics Data System (ADS)

Seif, W. M.; Anwer, Hisham

2018-07-01

The model-dependent analysis of the fission data impacts the extracted fission-related quantities, which are not directly observables, such as the super- and hyperdeformed isomeric states and their energies. We investigated the model dependence of the deformability of a nucleus and its fission barriers on the nuclear equation of state. Within the microscopic-macroscopic model based on a large number of Skyrme nucleon-nucleon interactions, the total energy surfaces and the double-humped fission barrier of 230Th are calculated in a multidimensional deformation space. In addition to the ground-state (GS) and the superdeformed (SD) minima, all the investigated forces yielded a hyperdeformed (HD) minimum. The contour map of the shell-plus-pairing energy clearly displayed the three minima. We found that the GS binding energy and the deformation energy of the different deformation modes along the fission path increase with the incompressibility coefficient K0, while the fission barrier heights and the excitation energies of the SD and HD modes decrease with it. Conversely, the surface-energy coefficient asurf, the symmetry-energy, and its density-slope parameter decrease the GS energy and the deformation energies, but increase the fission barrier heights and the excitation energies. The obtained deformation parameters of the different deformation modes exhibit almost independence on K0, and on the symmetry-energy and its density-slope. The principle deformation parameters of the SD and HD isomeric states tend to decrease with asurf.

Oxygen Plasma Modification of Poss-Coated Kapton(Registered TradeMark) HN Films

NASA Technical Reports Server (NTRS)

Wohl, C. J.; Belcher, M. A.; Ghose, S.; Connell, J. W.

2008-01-01

The surface energy of a material depends on both surface composition and topographic features. In an effort to modify the surface topography of Kapton(Registered TradeMark) HN film, organic solutions of a polyhedral oligomeric silsesquioxane, octakis(dimethylsilyloxy)silsesquioxane (POSS), were spray-coated onto the Kapton(Registered TradeMark) HN surface. Prior to POSS application, the Kapton(Registered TradeMark) HN film was activated by exposure to radio frequency (RF)-generated oxygen plasma. After POSS deposition and solvent evaporation, the films were exposed to various durations of RF-generated oxygen plasma to create a topographically rich surface. The modified films were characterized using optical microscopy, attenuated total reflection infrared (ATR-IR) spectroscopy, and high-resolution scanning electron microscopy (HRSEM). The physical properties of the modified films will be presented.

Surface diffusivity measurements on 8mol.% yttrium oxide-zirconia bicrystals via grain boundary grooving experiments

NASA Astrophysics Data System (ADS)

Nassirou, Maissarath

Thermal grooving at grain boundaries (GBs) is a capillary-driven evolution of surface topography in the region where the grain boundary emerges at a free surface. The study of these topographic changes can provide insight into surface energetics, and in our particular case, the measurement of surface diffusivity. We have measured the surface diffusion coefficient of 8mol% Y 2O3-ZrO2 by studying the formation of thermal grooves. We studied a total of five bicrystals, with well defined orientation relationships; random [110] -60°, random [001] -30°, Sigma13 [001]/{510}, Sigma13 [001]/{320}, Sigma5 [001]/{210}. Our calculations employed the Herring relation (1951), in which the variation in the chemical potential is related to changes in topography. The samples were annealed at 1300°C and 1400°C for various period of time. Atomic Force Microscopy was used to determine the exact geometry of the thermal grooves. A first approach consisted of estimating the diffusion coefficient by using Mullins' equation. yx=0= dsDs1/ 4gb2g s12G 5/4( WkTgs) 1/4t 1/4 Where y(x =0) is the groove depth at the GB triple junction, O is the atomic volume, gs is the surface tension, gb is the grain boundary surface energy, ds is the thickness of the diffusion layer, t is the annealing time, and Ds is the surface diffusion coefficient. In Mullins' derivation, the atomic structure of the surface was ignored and it was assumed that the surface energy is independent of crystallographic orientation. In the case of zirconia, the surface energy is anisotropic. We will describe in this work a new approach to measuring surface diffusivity which accounts for the surface energy anisotropy. The study of these bicrystals will emphasize the effect of grain boundary structure on the surface diffusion coefficient, and it is for that purpose that we selected bicrystals with different tilt axes and angles. The results obtained using the equation set we have developed will be compared to those obtained by Mullins, and we show that the anisotropic groove evolution, even when perfectly symmetrical, is much slower than the corresponding isotropic case.

Solid impingement erosion mechanisms and characterization of erosion resistance of ductile metals

NASA Technical Reports Server (NTRS)

Rao, V. P.; Buckley, D. H.

1982-01-01

Experimental results pertaining to spherical glass bead and angular crushed glass particle impingement are presented. A concept of energy adsorption to explain the failure of material is proposed. The erosion characteristics of several pure metals were correlated with the proposed energy parameters and with other properties. Correlations of erosion and material properties were also carried out with these materials to study the effect of the angle of impingement. Analyses of extensive erosion data indicate that surface energy, strain energy, melting point, bulk modulus, hardness, ultimate resilience, atomic volume and product of linear coefficient of thermal expansion, bulk modulus, and temperature rise required for melting, and ultimate resilience, and hardness exhibit the best correlations. It appears that both energy and thermal properties contribute to the total erosion.

X-ray microfocusing with off-axis ellipsoidal mirror

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

Yumoto, Hirokatsu, E-mail: yumoto@spring8.or.jp; Koyama, Takahisa; Matsuyama, Satoshi

2016-07-27

High-precision ellipsoidal mirrors for two-dimensionally focusing X-rays to nanometer sizes have not been realized because of technical problems in their fabrication processes. The objective of the present study is to develop fabrication techniques for ellipsoidal focusing mirrors in the hard-X-ray region. We design an off-axis ellipsoidal mirror for use under total reflection conditions up to the X-ray energy of 8 keV. We fabricate an ellipsoidal mirror with a surface roughness of 0.3 nm RMS (root-mean-square) and a surface figure error height of 3.0 nm RMS by utilizing a surface profiler and surface finishing method developed by us. The focusing propertiesmore » of the mirror are evaluated at the BL29XUL beamline in SPring-8. A focusing beam size of 270 nm × 360 nm FWHM (full width at half maximum) at an X-ray energy of 7 keV is observed with the use of the knife-edge scanning method. We expect to apply the developed fabrication techniques to construct ellipsoidal nanofocusing mirrors.« less

Seeking to Improve Low Energy Neutral Atom Detection in Space

NASA Technical Reports Server (NTRS)

Shappirio, M.; Coplan, M.; Chornay, D.; Collier, M.; Herrero, F.; Ogilvie, K.; Williams, E.

2007-01-01

The detection of energetic neutral atoms allows for the remote examination of the interactions between plasmas and neutral populations in space. Before these neutral atoms can be measured, they must first be converted to ions. For the low energy end of this spectrum, interaction with a conversion surface is often the most efficient method to convert neutrals into ions. It is generally thought that the most efficient surfaces are low work functions materials. However, by their very nature, these surfaces are highly reactive and unstable, and therefore are not suitable for space missions where conditions cannot be controlled as they are in a laboratory. We therefore are looking to optimize a stable surface for conversion efficiency. Conversion efficiency can be increased either by changing the incident angle of the neutral particles to be grazing incidence and using stable surfaces with high conversion efficiencies. We have examined how to increase the angle of incidence from -80 degrees to -89 degrees, while maintaining or improving the total active conversion surface area without increasing the overall volume of the instrument. We are developing a method to micro-machine silicon, which will reduce the volume to surface area ratio by a factor of 60. We have also examined the material properties that affect the conversion efficiency of the surface for stable surfaces. Some of the parameters we have examined are work function, smoothness, and bond structure. We find that for stable surfaces, the most important property is the smoothness of the surface.

Multi-Scale Fracture Mechanics of 3-D Reinforced Composites

DTIC Science & Technology

2010-02-26

cohesive energy over the interface between plies n and n+1, separated by the horizontal surface z= zn is w/ g(KB)ds (16) In this case the normal vector...where INP is the total number of integration points and V„ is the volume of the n-th ply. Note that the random distribution of initial strength ( 31

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.

A low-cost, high-efficiency and high-flexibility surface modification technology for a black bisphenol A polycarbonate board

NASA Astrophysics Data System (ADS)

Wang, Suhuan; Liu, Jianguo; Lv, Ming; Zeng, Xiaoyan

2014-09-01

In this paper, a low-cost, high-efficiency and high-flexibility surface modification technology for polymer materials was achieved at high laser scanning speeds (600-1000 mm s-1) and using an all-solid state, Q-switched, high-average power, and nanosecond pulse ultraviolet (355 nm wavelength) laser. During the surface modification of a very important engineering plastic, i.e., black bisphenol A polycarbonate (BAPC) board, it was found that different laser parameters (e.g., laser fluence and pulse frequency) were able to result in different surface microstructures (e.g., many tiny protuberances or a porous microstructure with periodical V-type grooves). After the modification, although the total relative content of the oxygen-containing groups (e.g., Csbnd O and COO-) on the BAPC surface increased, however, the special microstructures played a deciding role in the surface properties (e.g., contact angle and surface energy) of the BAPC. The change trend of the water contact angle on the BAPC surface was with an obvious increase, that of the diiodomethane contact angle was with a most decrease, and that of the ethylene glycol contact angle was between the above two. It showed that the wetting properties of the three liquids on the modified BAPC surface were different. Basing on the measurements of the contact angles of the three liquids, and according to the Young equation and the Lifshitz van der Waals and Lewis acid-base theory, the BAPC surface energy after the modification was calculated. The results were that, in a broad range of laser fluences, pulse frequencies and scanning speeds, the surface energy had a significant increase (e.g., from the original of about 44 mJ m-2 to the maximum of about 70 mJ m-2), and the higher the laser pulse frequency, the more significant the increase. This would be very advantageous to fabricate the high-quality micro-devices and micro-systems on the modified surface.

Forcing and Responses of the Surface Energy Budget at Summit, Greenland

NASA Astrophysics Data System (ADS)

Miller, Nathaniel B.

Energy exchange at the Greenland Ice Sheet surface governs surface temperature variability, a factor critical for representing increasing surface melt extent, which portends a rise in global sea level. A comprehensive set of cloud, tropospheric, near-surface and sub-surface measurements at Summit Station is utilized to determine the driving forces and subsequent responses of the surface energy budget (SEB). This budget includes radiative, turbulent, and ground heat fluxes, and ultimately controls the evolution of surface temperature. At Summit Station, clouds radiatively warm the surface in all months with an annual average cloud radiative forcing value of 33 W m -2, largely driven by the occurrence of liquid-bearing clouds. The magnitude of the surface temperature response is dependent on how turbulent and ground heat fluxes modulate changes to radiative forcing. Relationships between forcing terms and responding surface fluxes show that changes in the upwelling longwave radiation compensate for 65-85% (50- 60%) of the total change in radiative forcing in the winter (summer). The ground heat flux is the second largest response term (16% annually), especially during winter. Throughout the annual cycle, the sensible heat flux response is comparatively constant (9%) and latent heat flux response is only 1.5%, becoming more of a factor in modulating surface temperature responses during the summer. Combining annual cycles of these responses with cloud radiative forcing results, clouds warm the surface by an estimated 7.8°C annually. A reanalysis product (ERA-I), operational model (CFSv2), and climate model (CESM) are evaluated utilizing the comprehensive set of SEB observations and process-based relationships. Annually, surface temperatures in each model are warmer than observed with overall poor representation of the coldest surface temperatures. Process-based relationships between different SEB flux terms offer insight into how well a modeling framework represents physical processes and the ability to distinguish errors in forcing versus those in physical representation. Such relationships convey that all three models underestimate the response of surface temperatures to changes in radiative forcing. These results provide a method to expose model deficiencies and indicate the importance of representing surface, sub-surface and boundary-layer processes when portraying cloud impacts on surface temperature variability.

Characterization of the NEXT Hollow Cathode Inserts After Long-Duration Testing

NASA Technical Reports Server (NTRS)

Mackey, J.; Shastry, R.; Soulas, G.

2017-01-01

Hollow dispenser cathode inserts are a critical element of electric propulsion systems, and should therefore be well understood during long term operation to ensure reliable system performance. This work destructively investigated cathode inserts from the NEXT long-duration test which demonstrated 51,184 hours of high-voltage operation, 918 kg of propellant throughput, and 35.5 MN-s of total impulse. The characterization methods used include scanning electron microscopy with energy dispersive spectroscopy and X-ray diffraction. Microscopy analysis has been performed on fractured surfaces, emission surfaces, and metallographically polished cross-sections of post-test inserts and unused inserts. Impregnate distribution, etch region thickness, impregnate chemical content, emission surface topography, and emission surface phase identification are the primary factors investigated.

Modeling MESSENGER Observations of Calcium in Mercury's Exosphere

NASA Technical Reports Server (NTRS)

Burger, Matthew Howard; Killen, Rosemary M.; McClintock, William E.; Vervack, Ronald J., Jr.; Merkel, Aimee W.; Sprague, Ann L.; Sarantos, Menelaos

2012-01-01

The Mercury Atmospheric and Surface Composition Spectrometer (MASCS) on the MESSENGER spacecraft has made the first high-spatial-resolution observations of exospheric calcium at Mercury. We use a Monte Carlo model of the exosphere to track the trajectories of calcium atoms ejected from the surface until they are photoionized, escape from the system, or stick to the surface. This model permits an exploration of exospheric source processes and interactions among neutral atoms, solar radiation, and the planetary surface. The MASCS data have suggested that a persistent, high-energy source of calcium that was enhanced in the dawn, equatorial region of Mercury was active during MESSENGER's three flybys of Mercury and during the first seven orbits for which MASCS obtained data. The total Ca source rate from the surface varied between 1.2x10(exp 23) and 2.6x10(exp 23) Ca atoms/s, if its temperature was 50,000 K. The origin of this high-energy, asymmetric source is unknown, although from this limited data set it does not appear to be consistent with micrometeoroid impact vaporization, ion sputtering, electron-stimulated desorption, or vaporization at dawn of material trapped on the cold nightside.

Effect of a Dusty Layer on Surface-Wave Produced Plasmas

NASA Astrophysics Data System (ADS)

Ostrikov, Kostyantyn; Yu, Ming; Xu, Shuyan

2000-10-01

The effect of near-sheath dusts on the RF power loss in a surface-wave sustained gas discharge is studied. The planar plasma is bounded by a dielectric and consists of an inhomogeneous near-wall transition layer (sheath), a dusty plasma layer, and the outer dust-free plasma. The discharge is maintained by high-frequency axially-symmetric surface waves. The surface-wave power loss from the most relevant dissipative mechanisms in typical discharge plasmas is analyzed. Our model allows one to consider the main effects of dust particles on surface-wave produced discharge plasmas. We demonstrate that the dusts released in the discharge can strongly modify the plasma conductivity and lead to a significant redistribution of the total charge. They affect the electron quasi-momenta, but do not absorb the energy transmitted to the plasma through elastic collisions, and therefore they remain cold at the room temperature. It is shown that the improvement of the efficiency of energy transfer from the wave source to the plasma can be achieved by selecting operation regimes when the efficiency of the power loss in the plasma through electron-neutral collisions is higher than that through electron-dust interactions.

Modeling of single film bubble and numerical study of the plateau structure in foam system

NASA Astrophysics Data System (ADS)

Sun, Zhong-guo; Ni, Ni; Sun, Yi-jie; Xi, Guang

2018-02-01

The single-film bubble has a special geometry with a certain amount of gas shrouded by a thin layer of liquid film under the surface tension force both on the inside and outside surfaces of the bubble. Based on the mesh-less moving particle semi-implicit (MPS) method, a single-film double-gas-liquid-interface surface tension (SDST) model is established for the single-film bubble, which characteristically has totally two gas-liquid interfaces on both sides of the film. Within this framework, the conventional surface free energy surface tension model is improved by using a higher order potential energy equation between particles, and the modification results in higher accuracy and better symmetry properties. The complex interface movement in the oscillation process of the single-film bubble is numerically captured, as well as typical flow phenomena and deformation characteristics of the liquid film. In addition, the basic behaviors of the coalescence and connection process between two and even three single-film bubbles are studied, and the cases with bubbles of different sizes are also included. Furthermore, the classic plateau structure in the foam system is reproduced and numerically proved to be in the steady state for multi-bubble connections.

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

Duan, Yandong; Zhang, Bingkai; Zheng, Jiaxin

Abstract. Due to the enhanced kinetic properties, nanocrystallites have received much attention as potential electrode materials for energy storage. However, because of the large specific surface areas of nanocrystallites, they usually suffer from decreased energy density, reduced cycling stability and total electrode capacity. In this work, we report a size-dependent excess capacity beyond the theoretical value of 170 mAhg-1 in a special carbon coated LiFePO4 composite cathode material, which delivers capacities of 191.2 and 213.5 mAhg-1 with the mean particle sizes of 83 nm and 42 nm, respectively. Moreover, this LiFePO4 composite also shows excellent cycling stability and high ratemore » performance. Our further experimental tests and ab initio calculations reveal that the excess capacity comes from the charge passivation for which the C-O-Fe bonds would lead to charge redistribution on the surface of LiFePO4 and hence to enhance the bonding interaction between surface O atoms and Li-ions. The surface reconstruction for excess Li-ion storage makes full use of the large specific surface area for the nanocrystallites, which can maintain the fast Li-ion transport and enhance the capacity greatly that the nanocrystallites usually suffers.« less

Note: The performance of new density functionals for a recent blind test of non-covalent interactions

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

Mardirossian, Narbe; Head-Gordon, Martin

Benchmark datasets of non-covalent interactions are essential for assessing the performance of density functionals and other quantum chemistry approaches. In a recent blind test, Taylor et al. benchmarked 14 methods on a new dataset consisting of 10 dimer potential energy curves calculated using coupled cluster with singles, doubles, and perturbative triples (CCSD(T)) at the complete basis set (CBS) limit (80 data points in total). Finally, the dataset is particularly interesting because compressed, near-equilibrium, and stretched regions of the potential energy surface are extensively sampled.

The conformation of the monomethyl ethers of methyl beta-lactoside in D2O and Me2SO-d6 solutions.

PubMed

Fernández, P; Jiménez-Barbero, J

1993-10-04

The solution conformations of all the possible monomethyl ethers of methyl beta-lactoside have been analysed using molecular mechanics and dynamics calculations and nuclear magnetic resonance data (variable temperature and NOE experiments). The overall shape of all the compounds studied is fairly similar and may be described by conformers included in a low-energy region with phi = -100 +/- 40 degrees and psi = -135 +/- 35 degrees, which is ca. 5% of the total potential energy surface for the glycosidic linkages of the disaccharides.

FAST TRACK COMMUNICATION: Inhomogeneous charge redistribution in Xe clusters exposed to an intense extreme ultraviolet free electron laser

NASA Astrophysics Data System (ADS)

Iwayama, H.; Sugishima, A.; Nagaya, K.; Yao, M.; Fukuzawa, H.; Motomura, K.; Liu, X.-J.; Yamada, A.; Wang, C.; Ueda, K.; Saito, N.; Nagasono, M.; Tono, K.; Yabashi, M.; Ishikawa, T.; Ohashi, H.; Kimura, H.; Togashi, T.

2010-08-01

The emission of highly charged ions from Xe clusters exposed to intense extreme ultraviolet laser pulses (λ ~ 52 nm) from the free electron laser in Japan was investigated using ion momentum spectroscopy. With increasing average cluster size, we observed multiply charged ions Xez + up to z = 3. From kinetic energy distributions, we found that multiply charged ions were generated near the cluster surface. Our results suggest that charges are inhomogeneously redistributed in the cluster to lower the total energy stored in the clusters.

Note: The performance of new density functionals for a recent blind test of non-covalent interactions

DOE PAGES

Mardirossian, Narbe; Head-Gordon, Martin

2016-11-09

Benchmark datasets of non-covalent interactions are essential for assessing the performance of density functionals and other quantum chemistry approaches. In a recent blind test, Taylor et al. benchmarked 14 methods on a new dataset consisting of 10 dimer potential energy curves calculated using coupled cluster with singles, doubles, and perturbative triples (CCSD(T)) at the complete basis set (CBS) limit (80 data points in total). Finally, the dataset is particularly interesting because compressed, near-equilibrium, and stretched regions of the potential energy surface are extensively sampled.

Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks.

PubMed

Yao, Kun; Parkhill, John

2016-03-08

We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from an input electron density. The output of the network is used as a nonlocal correction to conventional local and semilocal kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. The density which minimizes the total energy given by the functional is examined in detail. We identify several avenues to improve on this exploratory work, by reducing numerical noise and changing the structure of our functional. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models.

The temperature structure, mass, and energy flow in the corona and inner solar wind

NASA Technical Reports Server (NTRS)

Withbroe, George L.

1988-01-01

Remote-sensing and in situ data are used to constrain a radiative energy balance model in order to study the radial variations of coronal temperatures, densities, and outflow speeds in several types of coronal holes and in an unstructured quiet region of the corona. A one-fluid solar wind model is used which takes into account the effects of radiative and inward conductive losses in the low corona and the chromospheric-coronal transition region. The results show that the total nonradiative energy input in magnetically open coronal regions is 5 + or - 10 to the 5th ergs/sq cm, and that most of the energy heating the coronal plasma is dissipated within 2 solar radii of the solar surface.

Computer simulation of surface and film processes

NASA Technical Reports Server (NTRS)

Tiller, W. A.; Halicioglu, M. T.

1983-01-01

Adequate computer methods, based on interactions between discrete particles, provide information leading to an atomic level understanding of various physical processes. The success of these simulation methods, however, is related to the accuracy of the potential energy function representing the interactions among the particles. The development of a potential energy function for crystalline SiO2 forms that can be employed in lengthy computer modelling procedures was investigated. In many of the simulation methods which deal with discrete particles, semiempirical two body potentials were employed to analyze energy and structure related properties of the system. Many body interactions are required for a proper representation of the total energy for many systems. Many body interactions for simulations based on discrete particles are discussed.

Toward a durable superhydrophobic aluminum surface by etching and ZnO nanoparticle deposition.

PubMed

Rezayi, Toktam; Entezari, Mohammad H

2016-02-01

Fabrication of suitable roughness is a fundamental step for acquiring superhydrophobic surfaces. For this purpose, a deposition of ZnO nanoparticles on Al surface was carried out by simple immersion and ultrasound approaches. Then, surface energy reduction was performed using stearic acid (STA) ethanol solution for both methods. The results demonstrated that ultrasound would lead to more stable superhydrophobic Al surfaces (STA-ZnO-Al-U) in comparison with simple immersion method (STA-ZnO-Al-I). Besides, etching in HCl solution in another sample was carried out before ZnO deposition for acquiring more mechanically stable superhydrophobic surface. The potentiodynamic measurements demonstrate that etching in HCl solution under ultrasound leads to superhydrophobic surface (STA-ZnO-Al(E)-U). This sample shows remarkable decrease in corrosion current density (icorr) and long-term stability improvement versus immersion in NaCl solution (3.5%) in comparison with the sample prepared without etching (STA-ZnO-Al-U). Scanning electron micrograph (SEM) and energy-dispersive X-ray spectroscopy (EDX) confirmed a more condense and further particle deposition on Al substrate when ultrasound was applied in the system. The crystallite evaluation of deposited ZnO nanoparticles was carried out using X-ray diffractometer (XRD). Finally, for STA grafting verification on Al surface, Fourier transform infrared in conjunction with attenuated total reflection (FTIR-ATR) was used as a proper technique. Copyright © 2015 Elsevier Inc. All rights reserved.

Surface modification of polypropylene based particle foams

NASA Astrophysics Data System (ADS)

Schreier, P.; Trassl, C.; Altstädt, V.

2014-05-01

This paper deals with the modification of the surface properties of expanded polypropylene (EPP). EPP is a semi-hard to soft elastic thermoplastic foam. The characteristic surface of EPP shows process-related steam nozzle imprints and gussets. Therefore EPP does not satisfy the quality requirements for visible automotive applications. In order to meet these demands, plastic surfaces are usually enhanced with functional or decorative coatings, e.g. textiles, plastic films or paint. The coating of plastics with low surface energies such as PP often leads to adhesion problems by reason of the missing polar and functional groups. This paper gives an evaluation of activation and pre-treatment methods of EPP, with the aim to identify the most suitable pre-treatment method. For this purpose five typical surface treatment methods - flame treatment, corona, fluorination, atmospheric and low-pressure plasma - were performed on EPP samples. As a comparison criterion the maximum increase in the adhesion force between a polyurethane-based coating and the modified EPP substrate was selected. Moreover the influence of the selected pre-treatment method on the increase in the total surface energy and its polar component was investigated by the drop shape analysis method. The results showed that the contact angle measurement is a suitable method to determine the polar and disperse fractions of the surface tension of EPP. Furthermore, all performed methods increased the adhesion of EPP.

Universal energy relations and metal/ceramic interfaces

NASA Technical Reports Server (NTRS)

Smith, John R.; Schlosser, Herbert; Ferrante, John

1990-01-01

Known general relationships between pertinent variables are applied to investigate metal-ceramic interfaces. The adhesive energy is determined. The electronic exchange-correlation energy is found to be the dominant attractive term in the total energy. Results for the adhesive energy are obtained for junctions of all combinations of the low index surfaces of Al,Na, Mg, and Zn. This leads to a variety of curves, all with a single minimum of separation and equilibrium binding energy. Scaling results for 10 contacts fall closely onto a single curve, a universal energy relation for adhesion. The scaled chemisorption curves fall accurately on the same universal form that was found for adhesion. For the case of cohesion, all-first principle results are scaled and again all scaled curves for a variety of metals fall accurately on the universal form for adhesion and chemisorption. An intimate relationship between the energetics of solids and molecules is inferred.

Using MERRA, AMIP II, CMIP5 Outputs to Assess Actual and Potential Building Climate Zone Change and Variability From the Last 30 Years Through 2100

NASA Astrophysics Data System (ADS)

Stackhouse, P. W.; Westberg, D. J.; Hoell, J. M., Jr.; Chandler, W.; Zhang, T.

2014-12-01

In the US, residential and commercial building infrastructure combined consumes about 40% of total energy usage and emits about 39% of total CO2emission (DOE/EIA "Annual Energy Outlook 2013"). Thus, increasing the energy efficiency of buildings is paramount to reducing energy costs and emissions. Building codes, as used by local and state enforcement entities are typically tied to the dominant climate within an enforcement jurisdiction classified according to various climate zones. These climates zones are based upon a 30-year average of local surface observations and are developed by DOE and ASHRAE (formerly known as the American Society of Hearting, Refrigeration and Air-Conditioning Engineers). A significant shortcoming of the methodology used in constructing such maps is the use of surface observations (located mainly near airports) that are unequally distributed and frequently have periods of missing data that need to be filled by various approximation schemes. This paper demonstrates the usefulness of using NASA's Modern Era Retrospective-analysis for Research and Applications (MERRA) atmospheric data assimilation to derive the ASHRAE climate zone maps and then using MERRA to define the last 30 years of variability in climate zones. These results show that there is a statistically significant increase in the area covered by warmer climate zones and some tendency for a reduction of area in colder climate zones that require longer time series to confirm. Using the uncertainties of the basic surface temperature and precipitation parameters from MERRA as determined by comparison to surface measurements, we first compare patterns and variability of ASHRAE climate zones from MERRA relative to present day climate model runs from AMIP simulations to establish baseline sensitivity. Based upon these results, we assess the variability of the ASHRAE climate zones according to CMIP runs through 2100 using an ensemble analysis that classifies model output changes by percentiles. Estimates of statistical significance are then compared to original model variability during the AMIP period. This work quantifies and tests for significance the changes seen in the various US regions that represent a potential contribution by NASA to the ongoing National Climate Assessment.

Surface modification and deuterium retention in reduced-activation steels under low-energy deuterium plasma exposure. Part II: steels pre-damaged with 20 MeV W ions and high heat flux

NASA Astrophysics Data System (ADS)

Ogorodnikova, O. V.; Zhou, Z.; Sugiyama, K.; Balden, M.; Pintsuk, G.; Gasparyan, Yu.; Efimov, V.

2017-03-01

The reduced-activation ferritic/martensitic (RAFM) steels including Eurofer (9Cr) and oxide dispersion strengthened (ODS) steels by the addition of Y2O3 particles investigated in Part I were pre-damaged either with 20 MeV W ions at room temperature at IPP (Garching) or with high heat flux at FZJ (Juelich) and subsequently exposed to low energy (~20-200 eV per D) deuterium (D) plasma up to a fluence of 2.9  ×  1025 D m-2 in the temperature range from 290 K to 700 K. The pre-irradiation with 20 MeV W ions at room temperature up to 1 displacement per atom (dpa) has no noticeable influence on the steel surface morphology before and after the D plasma exposure. The pre-irradiation with W ions leads to the same concentration of deuterium in all kinds of investigated steels, regardless of the presence of nanoparticles and Cr content. It was found that (i) both kinds of irradiation with W ions and high heat flux increase the D retention in steels compared to undamaged steels and (ii) the D retention in both pre-damaged and undamaged steels decreases with a formation of surface roughness under the irradiation of steels with deuterium ions with incident energy which exceeds the threshold of sputtering. The increase in the D retention in RAFM steels pre-damaged either with W ions (damage up to ~3 µm) or high heat flux (damage up to ~10 µm) diminishes with increasing the temperature. It is important to mention that the near surface modifications caused by either implantation of high energy ions or a high heat flux load, significantly affect the total D retention at low temperatures or low fluences but have a negligible impact on the total D retention at elevated temperatures and high fluences because, in these cases, the D retention is mainly determined by bulk diffusion.

Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane.

PubMed

Langner, Karol M; Kedzierski, Pawel; Sokalski, W Andrzej; Leszczynski, Jerzy

2006-05-18

On the basis of the crystallographic structures of three nucleic acid intercalation complexes involving ethidium and proflavine, we have analyzed the interaction energies between intercalator chromophores and their four nearest bases, using a hybrid variation-perturbation method at the second-order Møller-Plesset theory level (MP2) with a 6-31G(d,p) basis set. A total MP2 interaction energy minimum precisely reproduces the crystallographic position of the ethidium chromophore in the intercalation plane between UA/AU bases. The electrostatic component constitutes the same fraction of the total energy for all three studied structures. The multipole electrostatic interaction energy, calculated from cumulative atomic multipole moments (CAMMs), was found to converge only after including components above the fifth order. CAMM interaction surfaces, calculated on grids in the intercalation planes of these structures, reasonably reproduce the alignment of intercalators in crystal structures; they exhibit additional minima in the direction of the DNA grooves, however, which also need to be examined at higher theory levels if no crystallographic data are given.

A high performance porous flat-plate solar collector

NASA Technical Reports Server (NTRS)

Lansing, F. L.; Clarke, V.; Reynolds, R.

1979-01-01

A solar collector employing a porous matrix as a solar absorber and heat exchanger is presented and its application in solar air heaters is discussed. The collector is composed of a metallic matrix with a porous surface which acts as a large set of cavity radiators; cold air flows through the matrix plate and exchanges heat with the thermally stratified layers of the matrix. A steady-state thermal analysis of the collector is used to determine collector temperature distributions for the cases of an opaque surface matrix with total absorption of solar energy at the surface, and a diathermanous matrix with successive solar energy absorption at each depth. The theoretical performance of the porous flat plate collector is shown to exceed greatly that of a solid flat plate collector using air as the working medium for any given set of operational conditions. An experimental collector constructed using commercially available, low cost steel wool as the matrix has been found to have thermal efficiencies from 73 to 86%.

Fast neutron production from lithium converters and laser driven protons

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

Storm, M.; Jiang, S.; Wertepny, D.

2013-05-15

Experiments to generate neutrons from the {sup 7}Li(p,n){sup 7}Be reaction with 60 J, 180 fs laser pulses have been performed at the Texas Petawatt Laser Facility at the University of Texas at Austin. The protons were accelerated from the rear surface of a thin target membrane using the target-normal-sheath-acceleration mechanism. The neutrons were generated in nuclear reactions caused by the subsequent proton bombardment of a pure lithium foil of natural isotopic abundance. The neutron energy ranged up to 2.9 MeV. The total yield was estimated to be 1.6 × 10{sup 7} neutrons per steradian. An extreme ultra-violet light camera, usedmore » to image the target rear surface, correlated variations in the proton yield and peak energy to target rear surface ablation. Calculations using the hydrodynamics code FLASH indicated that the ablation resulted from a laser pre-pulse of prolonged intensity. The ablation severely limited the proton acceleration and neutron yield.« less

Effect of Surface Nonequilibrium Thermochemistry in Simulation of Carbon Based Ablators

NASA Technical Reports Server (NTRS)

Chen, Yih-Kang; Gokcen, Tahir

2012-01-01

This study demonstrates that coupling of a material thermal response code and a flow solver using finite-rate gas/surface interaction model provides time-accurate solutions for multidimensional ablation of carbon based charring ablators. The material thermal response code used in this study is the Two-dimensional Implicit Thermal Response and Ablation Program (TITAN), which predicts charring material thermal response and shape change on hypersonic space vehicles. Its governing equations include total energy balance, pyrolysis gas momentum conservation, and a three-component decomposition model. The flow code solves the reacting Navier-Stokes equations using Data Parallel Line Relaxation (DPLR) method. Loose coupling between material response and flow codes is performed by solving the surface mass balance in DPLR and the surface energy balance in TITAN. Thus, the material surface recession is predicted by finite-rate gas/surface interaction boundary conditions implemented in DPLR, and the surface temperature and pyrolysis gas injection rate are computed in TITAN. Two sets of gas/surface interaction chemistry between air and carbon surface developed by Park and Zhluktov, respectively, are studied. Coupled fluid-material response analyses of stagnation tests conducted in NASA Ames Research Center arc-jet facilities are considered. The ablating material used in these arc-jet tests was a Phenolic Impregnated Carbon Ablator (PICA). Computational predictions of in-depth material thermal response and surface recession are compared with the experimental measurements for stagnation cold wall heat flux ranging from 107 to 1100 Watts per square centimeter.

Effect of Non-Equilibrium Surface Thermochemistry in Simulation of Carbon Based Ablators

NASA Technical Reports Server (NTRS)

Chen, Yih-Kanq; Gokcen, Tahir

2012-01-01

This study demonstrates that coupling of a material thermal response code and a flow solver using non-equilibrium gas/surface interaction model provides time-accurate solutions for the multidimensional ablation of carbon based charring ablators. The material thermal response code used in this study is the Two-dimensional Implicit Thermal-response and AblatioN Program (TITAN), which predicts charring material thermal response and shape change on hypersonic space vehicles. Its governing equations include total energy balance, pyrolysis gas mass conservation, and a three-component decomposition model. The flow code solves the reacting Navier-Stokes equations using Data Parallel Line Relaxation (DPLR) method. Loose coupling between the material response and flow codes is performed by solving the surface mass balance in DPLR and the surface energy balance in TITAN. Thus, the material surface recession is predicted by finite-rate gas/surface interaction boundary conditions implemented in DPLR, and the surface temperature and pyrolysis gas injection rate are computed in TITAN. Two sets of nonequilibrium gas/surface interaction chemistry between air and the carbon surface developed by Park and Zhluktov, respectively, are studied. Coupled fluid-material response analyses of stagnation tests conducted in NASA Ames Research Center arc-jet facilities are considered. The ablating material used in these arc-jet tests was Phenolic Impregnated Carbon Ablator (PICA). Computational predictions of in-depth material thermal response and surface recession are compared with the experimental measurements for stagnation cold wall heat flux ranging from 107 to 1100 Watts per square centimeter.

Atmospheric-pressure DBD plasma-assisted surface modification of polymethyl methacrylate: A study on cell growth/proliferation and antibacterial properties

NASA Astrophysics Data System (ADS)

Rezaei, Fatemeh; Shokri, Babak; Sharifian, M.

2016-01-01

This paper reports polymethyl methacrylate (PMMA) surface modification by atmospheric-pressure oxygen dielectric barrier discharge (DBD) plasma to improve its biocompatibility and antibacterial effects. The role of plasma system parameters, such as electrode gap, treatment time and applied voltage, on the surface characteristics and biological responses was studied. The surface characteristics of PMMA films before and after the plasma treatments were analyzed by water contact angle (WCA) goniometry, atomic force microscopy (AFM) and attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR). Also, acid-base approach was used for evaluation of surface free energy (SFE) and its components. Stability of plasma treatment or aging effect was examined by repeating water contact angle measurements in a period of 9 days after treatment. Moreover, the antibacterial properties of samples were investigated by bacterial adhesion assay against Escherichia coli. Additionally, all samples were tested for the biocompatibility by cell viability assay of mouse embryonic fibroblast. WCA measurements indicated that the surface wettability of PMMA films was improved by increasing surface free energy via oxygen DBD plasma treatments. AFM measurement revealed that surface roughness was slightly increased after treatments, and ATR-FTIR analysis showed that more polar groups were introduced on the plasma-treated PMMA film surface. The results also demonstrated an enhancement of antibacterial performance of the modified surfaces. Furthermore, it was observed that plasma-treated samples exhibited significantly better biocompatibility, comparing to the pristine one.

Multi-layer Lanczos iteration approach to calculations of vibrational energies and dipole transition intensities for polyatomic molecules

DOE PAGES

Yu, Hua-Gen

2015-01-28

We report a rigorous full dimensional quantum dynamics algorithm, the multi-layer Lanczos method, for computing vibrational energies and dipole transition intensities of polyatomic molecules without any dynamics approximation. The multi-layer Lanczos method is developed by using a few advanced techniques including the guided spectral transform Lanczos method, multi-layer Lanczos iteration approach, recursive residue generation method, and dipole-wavefunction contraction. The quantum molecular Hamiltonian at the total angular momentum J = 0 is represented in a set of orthogonal polyspherical coordinates so that the large amplitude motions of vibrations are naturally described. In particular, the algorithm is general and problem-independent. An applicationmore » is illustrated by calculating the infrared vibrational dipole transition spectrum of CH₄ based on the ab initio T8 potential energy surface of Schwenke and Partridge and the low-order truncated ab initio dipole moment surfaces of Yurchenko and co-workers. A comparison with experiments is made. The algorithm is also applicable for Raman polarizability active spectra.« less

Effect of chemical treatment of Kevlar fibers on mechanical interfacial properties of composites.

PubMed

Park, Soo-Jin; Seo, Min-Kang; Ma, Tae-Jun; Lee, Douk-Rae

2002-08-01

In this work, the effects of chemical treatment on Kevlar 29 fibers have been studied in a composite system. The surface characteristics of Kevlar 29 fibers were characterized by pH, acid-base value, X-ray photoelectron spectroscopy (XPS), and FT-IR. The mechanical interfacial properties of the final composites were studied by interlaminar shear strength (ILSS), critical stress intensity factor (K(IC)), and specific fracture energy (G(IC)). Also, impact properties of the composites were investigated in the context of differentiating between initiation and propagation energies and ductile index (DI) along with maximum force and total energy. As a result, it was found that chemical treatment with phosphoric acid solution significantly affected the degree of adhesion at interfaces between fibers and resin matrix, resulting in improved mechanical interfacial strength in the composites. This was probably due to the presence of chemical polar groups on Kevlar surfaces, leading to an increment of interfacial binding force between fibers and matrix in a composite system.

A Digital Map From External Forcing to the Final Surface Warming Pattern and its Seasonal Cycle

NASA Astrophysics Data System (ADS)

Cai, M.

2015-12-01

Historically, only the thermodynamic processes (e.g., water vapor, cloud, surface albedo, and atmospheric lapse rate) that directly influence the top of the atmosphere (TOA) radiative energy flux balance are considered in climate feedback analysis. One of my recent research areas is to develop a new framework for climate feedback analysis that explicitly takes into consideration not only the thermodynamic processes that the directly influence the TOA radiative energy flux balance but also the local dynamical (e.g., evaporation, surface sensible heat flux, vertical convections etc) and non-local dynamical (large-scale horizontal energy transport) processes in aiming to explain the warming asymmetry between high and low latitudes, between ocean and land, and between the surface and atmosphere. In the last 5-6 years, we have developed a coupled atmosphere-surface climate feedback-response analysis method (CFRAM) as a new framework for estimating climate feedback and sensitivity in coupled general circulation models with a full physical parameterization package. In the CFRAM, the isolation of partial temperature changes due to an external forcing alone or an individual feedback is achieved by solving the linearized infrared radiation transfer model subject to individual energy flux perturbations (external or due to feedbacks). The partial temperature changes are addable and their sum is equal to the (total) temperature change (in the linear sense). The CFRAM is used to isolate the partial temperature changes due to the external forcing, due to water vapor feedback, clouds, surface albedo, local vertical convection, and non-local atmospheric dynamical feedbacks, as well as oceanic heat storage. It has been shown that seasonal variations in the cloud feedback, surface albedo feedback, and ocean heat storage/dynamics feedback, directly caused by the strong annual cycle of insolation, contribute primarily to the large seasonal variation of polar warming. Furthermore, the CO2 forcing, and water vapor and atmospheric dynamics feedbacks add to the maximum polar warming in fall/winter.

Analysis of microscopic parameters of surface charging in polymer caused by defocused electron beam irradiation.

PubMed

Liu, Jing; Zhang, Hai-Bo

2014-12-01

The relationship between microscopic parameters and polymer charging caused by defocused electron beam irradiation is investigated using a dynamic scattering-transport model. The dynamic charging process of an irradiated polymer using a defocused 30 keV electron beam is conducted. In this study, the space charge distribution with a 30 keV non-penetrating e-beam is negative and supported by some existing experimental data. The internal potential is negative, but relatively high near the surface, and it decreases to a maximum negative value at z=6 μm and finally tend to 0 at the bottom of film. The leakage current and the surface potential behave similarly, and the secondary electron and leakage currents follow the charging equilibrium condition. The surface potential decreases with increasing beam current density, trap concentration, capture cross section, film thickness and electron-hole recombination rate, but with decreasing electron mobility and electron energy. The total charge density increases with increasing beam current density, trap concentration, capture cross section, film thickness and electron-hole recombination rate, but with decreasing electron mobility and electron energy. This study shows a comprehensive analysis of microscopic factors of surface charging characteristics in an electron-based surface microscopy and analysis. Copyright © 2014 Elsevier Ltd. All rights reserved.

Parallel Decomposition of the Fictitious Lagrangian Algorithm and its Accuracy for Molecular Dynamics Simulations of Semiconductors.

NASA Astrophysics Data System (ADS)

Yeh, Mei-Ling

We have performed a parallel decomposition of the fictitious Lagrangian method for molecular dynamics with tight-binding total energy expression into the hypercube computer. This is the first time in literature that the dynamical simulation of semiconducting systems containing more than 512 silicon atoms has become possible with the electrons treated as quantum particles. With the utilization of the Intel Paragon system, our timing analysis predicts that our code is expected to perform realistic simulations on very large systems consisting of thousands of atoms with time requirements of the order of tens of hours. Timing results and performance analysis of our parallel code are presented in terms of calculation time, communication time, and setup time. The accuracy of the fictitious Lagrangian method in molecular dynamics simulation is also investigated, especially the energy conservation of the total energy of ions. We find that the accuracy of the fictitious Lagrangian scheme in small silicon cluster and very large silicon system simulations is good for as long as the simulations proceed, even though we quench the electronic coordinates to the Born-Oppenheimer surface only in the beginning of the run. The kinetic energy of electrons does not increase as time goes on, and the energy conservation of the ionic subsystem remains very good. This means that, as far as the ionic subsystem is concerned, the electrons are on the average in the true quantum ground states. We also tie up some odds and ends regarding a few remaining questions about the fictitious Lagrangian method, such as the difference between the results obtained from the Gram-Schmidt and SHAKE method of orthonormalization, and differences between simulations where the electrons are quenched to the Born -Oppenheimer surface only once compared with periodic quenching.

Surface chemistry of PH 3, PF 3 and PCl 3 on Ru(0001)

NASA Astrophysics Data System (ADS)

Tao, H.-S.; Diebold, U.; Shinn, N. D.; Madey, T. E.

1994-06-01

The adsorption, desorption and decomposition of PH 3, PF 3 and PCl 3 on Ru(0001) have been studied by soft X-ray photoelectron spectroscopy (SXPS) using synchrotron radiation. Due to large chemical shifts in the P 2p core levels, different phosphorus containing surface species can be identified. We find that PF 3 adsorbs molecularly on Ru(0001) at 80 and 300 K. At 80 K, PH 3 saturates the surface with one layer of atomic hydrogen, elemental phosphorus, subhydride (i.e., PHx (0 < x < 3)) and PH 3, with a total phosphorus coverage of 0.4 ML. At 300 K, PH 3 decomposes into atomic hydrogen and elemental phosphorus with a phosphorus coverage of 0.8 ML. At 80 K, PCl 3 adsorbs dissociatively into atomic chlorine, elemental phosphorus, PCl and possibly PCl 2 and PCl 3 in the first monolayer. Formation of multilayers of PCl 3 is observed at 80 K. At 300 K, PCl 3 adsorbs dissociatively as atomic chlorine and elemental phosphorus with a saturation phosphorus coverage of 0.1 ML. The variation in total phosphorus uptake at 300 K from PX3 ( X = H, FandCl) adsorption is a result of competition between site blocking by dissociation fragments and displacement reactions. Annealing surfaces with adsorbed phosphorus to 1000 K results in formation of RuzP ( z = 1 or 2), which is manifested by the chemical shifts in the P2p core level, as well as the P LVV Auger transition. The recombination of adsorbed phosphorus and adsorbed X ( = H, FandCl) from decomposition is also observed, but is a minor reaction channel on the surface. Thermochemical data are used to analyze the different stabilities of PX 3 at 300 K, namely, PF 3 adsorbs molecularly and PH 3 and PCl 3 dissociate completely. First, we compare the heat of molecular adsorption and the heat of dissociative adsorption of PX 3 on Ru(0001), using an enthalpy approach, and find results consistent with experimental observations. Second, we compare the total bond energy difference between molecular adsorption and complete dissociation of PX 3 on Ru(0001). In particular, we apply Shustorovich's bond-order conservation-Morse potential (BOC-MP) method to estimate the heat of adsorption for PH 3 and PCl 3 and the bond energies of the relaxed P-X bonds of the adsorbed PX 3 on the surface. The bond strength difference among the relaxed P-X bonds (i.e., the relaxed P-F bond ( 475 {kJ}/{mol}) is much stronger than either the relaxed P-H bond ( 287 {kJ}/{mol}) or the relaxed P-Cl bond ( 288 {kJ}/{mol})) suggests that PF 3 is more stable than PH 3 and PCl 3 on Ru(0001) at 300 K. These values are used to evaluate the total bond energy differences between molecular adsorption and complete dissociation for each of the PX 3, and the results agree with the experimental trends.

Energetic Ion and Electron Irradiation of the Icy Galilean Satellites

NASA Technical Reports Server (NTRS)

Cooper, John F.; Johnson, Robert E.; Mauk, Barry H.; Garrett, Henry B.; Gehrels, Neil

2001-01-01

Galileo Orbiter measurements of energetic ions (20 keV to 100 MeV) and electrons (20-700 keV) in Jupiter's magnetosphere are used, in conjunction with the JPL electron model (less than 40 MeV), to compute irradiation effects in the surface layers of Europa, Ganymede, and Callisto. Significant elemental modifications are produced on unshielded surfaces to approximately centimeter depths in times of less than or equal to 10(exp 6) years, whereas micrometer depths on Europa are fully processed in approximately 10 years. Most observations of surface composition are limited to optical depths of approximately 1 mm, which are indirect contact with the space environment. Incident flux modeling includes Stormer deflection by the Ganymede dipole magnetic field, likely variable over that satellite's irradiation history. Delivered energy flux of approximately 8 x 10(exp 10) keV/square cm-s at Europa is comparable to total internal heat flux in the same units from tidal and radiogenic sources, while exceeding that for solar UV energies (greater than 6 eV) relevant to ice chemistry. Particle energy fluxes to Ganymede's equator and Callisto are similar at approximately 2-3 x 10(exp 8) keV/square cm-s with 5 x 10(exp 9) at Ganymede's polar cap, the latter being comparable to radiogenic energy input. Rates of change in optical reflectance and molecular composition on Europa, and on Ganymede's polar cap, are strongly driven by energy from irradiation, even in relatively young regions. Irradiation of nonice materials can produce SO2 and CO2, detected on Callisto and Europa, and simple to complex hydrocarbons. Iogenic neutral atoms and meteoroids deliver negligible energy approximately 10(exp 4-5) keV/square cm-s but impacts of the latter are important for burial or removal of irradiation products. Downward transport of radiation produced oxidants and hydrocarbons could deliver significant chemical energy into the satellite interiors for astrobiological evolution in putative sub-surface oceans.

Solar Wind Monitoring with SWIM-SARA Onboard Chandrayaan-1

NASA Astrophysics Data System (ADS)

Bhardwaj, A.; Barabash, S.; Sridharan, R.; Wieser, M.; Dhanya, M. B.; Futaana, Y.; Asamura, K.; Kazama, Y.; McCann, D.; Varier, S.; Vijayakumar, E.; Mohankumar, S. V.; Raghavendra, K. V.; Kurian, T.; Thampi, R. S.; Andersson, H.; Svensson, J.; Karlsson, S.; Fischer, J.; Holmstrom, M.; Wurz, P.; Lundin, R.

The SARA experiment aboard the Indian lunar mission Chandrayaan-1 consists of two instruments: Chandrayaan-1 Energetic Neutral Analyzer (CENA) and the SolarWind Monitor (SWIM). CENA will provide measurements of low energy neutral atoms sputtered from lunar surface in the 0.01-3.3 keV energy range by the impact of solar wind ions. SWIM will monitor the solar wind flux precipitating onto the lunar surface and in the vicinity of moon. SWIM is basically an ion-mass analyzer providing energy-per-charge and number density of solar wind ions in the energy range 0.01-15 keV. It has sufficient mass resolution to resolve H+ , He++, He+, O++, O+, and >20 amu, with energy resolution 7% and angular resolution 4:5° × 22:5. The viewing angle of the instrument is 9° × 180°.Mechanically, SWIM consists of a sensor and an electronic board that includes high voltage supply and sensor electronics. The sensor part consists of an electrostatic deflector to analyze the arrival angle of the ions, cylindrical electrostatic analyzer for energy analysis, and the time-of-flight system for particle velocity determination. The total size of SWIM is slightly larger than a credit card and has a mass of 500 g.

Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states

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

Humeniuk, Alexander; Mitrić, Roland, E-mail: roland.mitric@uni-wuerzburg.de

A surface-hopping extension of the coupled coherent states-method [D. Shalashilin and M. Child, Chem. Phys. 304, 103-120 (2004)] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schrödinger equation for the motion of the nuclei is solved in a moving basis set. The basis set is guided by classical trajectories, which can hop stochastically between different electronic potential energy surfaces. The non-adiabatic transitions are modelled by a modified version of Tully’s fewest switches algorithm. The trajectories consist of Gaussians in the phase space of the nuclei (coherent states) combined with amplitudes for an electronicmore » wave function. The time-dependent matrix elements between different coherent states determine the amplitude of each trajectory in the total multistate wave function; the diagonal matrix elements determine the hopping probabilities and gradients. In this way, both interference effects and non-adiabatic transitions can be described in a very compact fashion, leading to the exact solution if convergence with respect to the number of trajectories is achieved and the potential energy surfaces are known globally. The method is tested on a 2D model for a conical intersection [A. Ferretti, J. Chem. Phys. 104, 5517 (1996)], where a nuclear wavepacket encircles the point of degeneracy between two potential energy surfaces and interferes with itself. These interference effects are absent in classical trajectory-based molecular dynamics but can be fully incorpo rated if trajectories are replaced by surface hopping coupled coherent states.« less

Fission dynamics with microscopic level densities

NASA Astrophysics Data System (ADS)

Randrup, Jørgen; Ward, Daniel; Carlsson, Gillis; Døssing, Thomas; Möller, Peter; Åberg, Sven

2018-03-01

Working within the Langevin framework of nuclear shape dynamics, we study the dependence of the evolution on the degree of excitation. As the excitation energy of the fissioning system is increased, the pairing correlations and the shell effects diminish and the effective potential-energy surface becomes ever more liquid-drop like. This feature can be included in the treatment in a formally well-founded manner by using the local level densities as a basis for the shape evolution. This is particularly easy to understand and implement in the Metropolis treatment where the evolution is simulated by means of a random walk on the five-dimensional lattice of shapes for which the potential energy has been tabulated. Because the individual steps between two neighboring lattice sites are decided on the basis of the ratio of the statistical weights, what is needed is the ratio of the local level densities for those shapes, evaluated at the associated local excitation energies. For this purpose, we adapt a recently developed combinatorial method for calculating level densities which employs the same single-particle levels as those that were used for the calculation of the pairing and shell contributions to the macroscopic-microscopic deformation-energy surface. For each nucleus under consideration, the level density (for a fixed total angular momentum) is calculated microscopically for each of the over five million shapes given in the three-quadratic-surface parametrization. This novel treatment, which introduces no new parameters, is illustrated for the fission fragment mass distributions for selected uranium and plutonium cases.

First-principles study on the bulk and (1 1 1) surface half-metallicity of KS and RbS in CsCl structure

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

Li, Lei; Lei, Gang; Gao, Qiang

2015-08-15

Graphical abstract: Spin-polarized total and atomic DOS at S-(1 1 1) terminated slab and bulk in CsCl-type RbS. - Highlights: • The half metallic properties of CsCl-type RbS and KS have been studied. • The RbS's and KS's (1 1 1) slabs have been investigated. • Surface energy of RbS's and KS's (1 1 1) slabs are calculated. - Abstract: The electronic and magnetic properties of RbS and KS in CsCl structure have been investigated by using the full-potential local-orbital minimum-basis method. Calculating the relation between the total energies and lattice parameters for RbS and KS, we find out thatmore » the equilibrium lattice parameters are 4.02 Å and 3.84 Å for RbS and KS, respectively. According to our calculations in generalized gradient approximation approximation, both RbS and KS are half-metallic ferromagnets with the magnetic moments of 1 μ{sub B} per formula unit, and band gap of 4.287 eV for RbS and 4.395 eV for KS. We also have studied the electronic and magnetic properties of (1 1 1) surfaces of RbS and KS, and have found out that the half-metallicity of their bulk is preserved in all of those surfaces. Finally, through the calculations of formation energy of RbS and KS, it is found that their thin films are stable in the equilibrium conditions, and the Rb-terminated (1 1 1) slab of RbS and the K-terminated (1 1 1) slab of KS are more stable than their S-terminated (1 1 1) slabs. All of the above properties lead the compounds of RbS and KS in CsCl structure to be promising candidates for spintronic applications.« less

Free energy barriers for escape of water molecules from protein hydration layer.

PubMed

Roy, Susmita; Bagchi, Biman

2012-03-08

Free energy barriers separating interfacial water molecules from the hydration layer at the surface of a protein to the bulk are obtained by using the umbrella sampling method of free energy calculation. We consider hydration layer of chicken villin head piece (HP-36) which has been studied extensively by molecular dynamics simulations. The free energy calculations reveal a strong sensitivity to the secondary structure. In particular, we find a region near the junction of first and second helix that contains a cluster of water molecules which are slow in motion, characterized by long residence times (of the order of 100 ps or more) and separated by a large free energy barrier from the bulk water. However, these "slow" water molecules constitute only about 5-10% of the total number of hydration layer water molecules. Nevertheless, they play an important role in stabilizing the protein conformation. Water molecules near the third helix (which is the important helix for biological function) are enthalpically least stable and exhibit the fastest dynamics. Interestingly, barrier height distributions of interfacial water are quite broad for water surrounding all the three helices (and the three coils), with the smallest barriers found for those near the helix-3. For the quasi-bound water molecules near the first and second helices, we use well-known Kramers' theory to estimate the residence time from the free energy surface, by estimating the friction along the reaction coordinate from the diffusion coefficient by using Einstein relation. The agreement found is satisfactory. We discuss the possible biological function of these slow, quasi-bound (but transient) water molecules on the surface.

Temperature and energy effects on secondary electron emission from SiC ceramics induced by Xe17+ ions.

PubMed

Zeng, Lixia; Zhou, Xianming; Cheng, Rui; Wang, Xing; Ren, Jieru; Lei, Yu; Ma, Lidong; Zhao, Yongtao; Zhang, Xiaoan; Xu, Zhongfeng

2017-07-25

Secondary electron emission yield from the surface of SiC ceramics induced by Xe 17+ ions has been measured as a function of target temperature and incident energy. In the temperature range of 463-659 K, the total yield gradually decreases with increasing target temperature. The decrease is about 57% for 3.2 MeV Xe 17+ impact, and about 62% for 4.0 MeV Xe 17+ impact, which is much larger than the decrease observed previously for ion impact at low charged states. The yield dependence on the temperature is discussed in terms of work function, because both kinetic electron emission and potential electron emission are influenced by work function. In addition, our experimental data show that the total electron yield gradually increases with the kinetic energy of projectile, when the target is at a constant temperature higher than room temperature. This result can be explained by electronic stopping power which plays an important role in kinetic electron emission.

Simulation on Melting Process of Water Using Molecular Dynamics Method

NASA Astrophysics Data System (ADS)

Okawa, Seiji; Saito, Akio; Kang, Chaedong

Simulation on phase change from ice to water was presented using molecular dynamics method. 576molecules were placed in a cell at ice forming arrangement. The volume of the cell was fixed so that the density of ice was kept at 923 kg/m3. Periodic boundary condition was used. According to the phase diagram of water, melting point of ice at the density of 923 kg/m3 is about 400 K. In order to perform melting process from surface, only the molecules near the boundary were scaled at each time step to keep its average temperature at 420 K, and the average temperature of other molecules were set to 350 K as initial condition. By observing time variation of the change in molecular arrangement, it was found that the hydrogen bond network near the boundary surface started to break its configuration and the melting surface moved towards the center until no more ice forming configuration was observed. This phenomenon was also discussed in a form of temperature and energy variation. The total energy increased and reached to a steady state at the time around 6.5 ps. This increment was due to the energy supplied from the boundary at a constant temperature. The temperature in the cell kept almost constant at 380 K during the period between 0.6 and 5.5 ps. This period coincides with melting process observed in molecular arrangement. Hence, it can be said that 380 K corresponds to the melting point. The total energy stored in the cell consisted of sensible and latent heat. Specific heat of water and ice were calculated, and they were found to be 5.6 kJ/kg·K and 3.7 kJ/kg·K, respectively. Hence, latent heat was found to be 316kJ/kg. These values agreed quite well to the physical properties of water.

Top and bottom surfaces limit carrier lifetime in lead iodide perovskite films

DOE PAGES

Yang, Ye; Yang, Mengjin; Moore, David T.; ...

2017-01-23

Carrier recombination at defects is detrimental to the performance of solar energy conversion systems, including solar cells and photoelectrochemical devices. Point defects are localized within the bulk crystal while extended defects occur at surfaces and grain boundaries. If not properly managed, surfaces can be a large source of carrier recombination. Separating surface carrier dynamics from bulk and/or grain-boundary recombination in thin films is challenging. Here, we employ transient reflection spectroscopy to measure the surface carrier dynamics in methylammonium lead iodide perovskite polycrystalline films. We find that surface recombination limits the total carrier lifetime in perovskite polycrystalline thin films, meaning thatmore » recombination inside grains and/or at grain boundaries is less important than top and bottom surface recombination. As a result, the surface recombination velocity in polycrystalline films is nearly an order of magnitude smaller than that in single crystals, possibly due to unintended surface passivation of the films during synthesis.« less

Treatment of PVC using an alternative low energy ion bombardment procedure

NASA Astrophysics Data System (ADS)

Rangel, Elidiane C.; dos Santos, Nazir M.; Bortoleto, José Roberto R.; Durrant, Steven F.; Schreiner, Wido H.; Honda, Roberto Y.; Rangel, Rita de Cássia C.; Cruz, Nilson C.

2011-12-01

In many applications, polymers have progressively substituted traditional materials such as ceramics, glasses, and metals. Nevertheless, the use of polymeric materials is still limited by their surface properties. Frequently, selective modifications are necessary to suit the surface to a given application. Amongst the most common treatments, plasma immersion ion implantation (PIII) has attracted the attention of many researchers owing to its versatility and practicality. This method, however, requires a power supply to provide high voltage (tens of kV) negative pulses, with a controlled duty cycle, width and frequency. Owing to this, the implementation of PIII on the industrial scale can become economically inviable. In this work, an alternative plasma treatment that enables low energy ion bombardment without the need of a high voltage pulse generator is presented. To evaluate the efficiency of the treatment of polymers, polyvinylchloride, PVC, specimens were exposed to 5 Pa argon plasmas for 3600 s, at excitation powers, P, of between 10 and 125 W. Through contact angle and atomic force microscopy data, the influence of P on the wettability, surface free energy and roughness of the samples was studied. Surface chemical composition was measured by X-ray photoelectron spectroscopy, XPS. To evaluate the effect of aging under atmospheric conditions, contact angle and XPS measurements were performed one and 1334 days after the treatment. The plasma potential and ion density around the driven electrode were determined from Langmuir probe measurements while the self-bias potential was derived with the aid of an oscilloscope. From these data it was possible to estimate the mean energy of ions bombarding the PVC surface. Chlorine, carbon and oxygen contamination were detected on the surface of the as-received PVC. Upon exposure to the plasma, the proportion of chlorine was observed to decrease while that of oxygen increased. Consequently, the wettability and surface energy increased after the treatment but such modifications were not stable after aging: the contact angle increased for all the samples, modifying the initially hydrophilic surface into a highly hydrophobic one. Consistently, the surface composition also changed after aging: there was carbon enrichment due to further losses of oxygen and chlorine. Another relevant factor for the elevation of θ was the change in morphology induced by the treatment. At greater powers, the uniform matrix of the PVC was transformed into a columnar structure containing randomly distributed sharp pillars. Interpretation of such results is proposed in terms of the total energy deposited in the solid by ionic collisions.

Partitioning Evapotranspiration in Semiarid Grassland and Shrubland Ecosystems Using Diurnal Surface Temperature Variation

NASA Technical Reports Server (NTRS)

Moran, M. Susan; Scott, Russell L.; Keefer, Timothy O.; Paige, Ginger B.; Emmerich, William E.; Cosh, Michael H.; O'Neill, Peggy E.

2007-01-01

The encroachment of woody plants in grasslands across the Western U.S. will affect soil water availability by altering the contributions of evaporation (E) and transpiration (T) to total evapotranspiration (ET). To study this phenomenon, a network of flux stations is in place to measure ET in grass- and shrub-dominated ecosystems throughout the Western U.S. A method is described and tested here to partition the daily measurements of ET into E and T based on diurnal surface temperature variations of the soil and standard energy balance theory. The difference between the mid-afternoon and pre-dawn soil surface temperature, termed Apparent Thermal Inertia (I(sub A)), was used to identify days when E was negligible, and thus, ET=T. For other days, a three-step procedure based on energy balance equations was used to estimate Qe contributions of daily E and T to total daily ET. The method was tested at Walnut Gulch Experimental Watershed in southeast Arizona based on Bowen ratio estimates of ET and continuous measurements of surface temperature with an infrared thermometer (IRT) from 2004- 2005, and a second dataset of Bowen ratio, IRT and stem-flow gage measurements in 2003. Results showed that reasonable estimates of daily T were obtained for a multi-year period with ease of operation and minimal cost. With known season-long daily T, E and ET, it is possible to determine the soil water availability associated with grass- and shrub-dominated sites and better understand the hydrologic impact of regional woody plant encroachment.

Modeling thermal performance of exterior walls retrofitted from insulation and modified laterite based bricks materials

NASA Astrophysics Data System (ADS)

Wati, Elvis; Meukam, Pierre; Damfeu, Jean Claude

2017-12-01

Uninsulated concrete block walls commonly found in tropical region have to be retrofitted to save energy. The thickness of insulation layer used can be reduced with the help of modified laterite based bricks layer (with the considerably lower thermal conductivity than that of concrete block layer) during the retrofit building fabrics. The aim of this study is to determine the optimum location and distribution of different materials. The investigation is carried out under steady periodic conditions under the climatic conditions of Garoua in Cameroon using a Simulink model constructed from H-Tools (the library of Simulink models). Results showed that for the continuous air-conditioned space, the best wall configuration from the maximum time lag, minimum decrement factor and peak cooling transmission load perspective, is dividing the insulation layer into two layers and placing one at the exterior surface and the other layer between the two different massive layers with the modified laterite based bricks layer at the interior surface. For intermittent cooling space, the best wall configuration from the minimum energy consumption depends on total insulation thickness. For the total insulation thickness less than 8 cm approximately, the best wall configuration is placing the half layer of insulation material at the interior surface and the other half between the two different massive layers with the modified earthen material at the exterior surface. Results also showed that, the optimum insulation thickness calculated from the yearly cooling transmission (estimated only during the occupied period) and some economic considerations slightly depends on the location of that insulation.

Computational study of dye adsorption onto Brookite TiO2 surfaces for the applications in dye sensitized solar cells

NASA Astrophysics Data System (ADS)

Maluta, N. E.; Dima, R. S.; Nemudzivhadi, H.; Maphanga, R. R.; Sankaran

2017-10-01

The theoretical and computational studies of dye sensitized solar cells (DSSCs) can contribute to a deeper understanding of these type of solar cells. In the current study the density functional theory (DFT) is used to understand the electronic properties of low index brookite (1 0 0) surface doped with ruthenium. The structural optimizations, band structure, and electronic density of states of doped and undoped titanium dioxide (TiO2) brookite surface was performed using the first-principles calculations based on DFT emplotying a plane-wave pseudopotential method. The generalized gradient approximation (GGA) was used in the scheme of Perdew-Burke-Ernzerhof (PBE) to describe the exchange-correlation functional. All calculations were carried out with CASTEP (Cambridge Sequential Total Energy Package) code in Materials Studio of Accelrys Inc. The two different doping methods employed in the current work are, doping by replacement and adsorption. The overlap among the Ruthenium (Ru) 3d, Titanium (Ti) 3d, and Oxygen (O) 2p states enhance photocatalytic activity in the visible light region. The adsorption method shows that an equilibrium position is reached for ruthenium element after optimization. All the methods show that the TiO2 brookite (1 0 0) surface reduces its band gap after been doped with the ruthenium element. From the two techniques used, the total energy of the doped structures show that they are energetically favorable, with the band gap being reduced to 0.263 eV compared to 2.376 eV of the pure system.

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.

EFFECTS OF LASER RADIATION ON MATTER. LASER PLASMA: Thresholds of surface plasma formation by the interaction of laser pulses with a metal

NASA Astrophysics Data System (ADS)

Borets-Pervak, I. Yu; Vorob'ev, V. S.

1995-04-01

An analysis is made of a model of the formation of a surface laser plasma which takes account of the heating and vaporisation of thermally insulated surface microdefects. This model is used in an interpretation of experiments in which such a plasma has been formed by irradiation of a titanium target with microsecond CO2 laser pulses. A comparison with the experimental breakdown intensities is used to calculate the average sizes of microdefects and their concentration: the results are in agreement with the published data. The dependence of the delay time of plasma formation on the total energy in a laser pulse is calculated.

How merging droplets jump off a superhydrophobic surface: Measurements and model

NASA Astrophysics Data System (ADS)

Mouterde, Timothée; Nguyen, Thanh-Vinh; Takahashi, Hidetoshi; Clanet, Christophe; Shimoyama, Isao; Quéré, David

2017-11-01

We investigate how drops merging on a nonwettable surface jump off this surface, for both symmetric and asymmetric coalescences. For this purpose, we design and build a microelectromechanical system sensor able to quantify forces down to the micro-Newton scale at a high acquisition rate (200 kHz). Using this device, we perform direct force measurements of self-propelled droplets coupled to high-speed imaging. Experimental data show that the total momentum of the drop after coalescence mainly depends on the size of the smaller drop. Exploiting this finding, we quantitatively predict the takeoff speed of jumping drop pairs and show how to correct the usual argument based on energy conservation.

High performance electrodes in vanadium redox flow batteries through oxygen-enriched thermal activation

NASA Astrophysics Data System (ADS)

Pezeshki, Alan M.; Clement, Jason T.; Veith, Gabriel M.; Zawodzinski, Thomas A.; Mench, Matthew M.

2015-10-01

The roundtrip electrochemical energy efficiency is improved from 63% to 76% at a current density of 200 mA cm-2 in an all-vanadium redox flow battery (VRFB) by utilizing modified carbon paper electrodes in the high-performance no-gap design. Heat treatment of the carbon paper electrodes in a 42% oxygen/58% nitrogen atmosphere increases the electrochemically wetted surface area from 0.24 to 51.22 m2 g-1, resulting in a 100-140 mV decrease in activation overpotential at operationally relevant current densities. An enriched oxygen environment decreases the amount of treatment time required to achieve high surface area. The increased efficiency and greater depth of discharge doubles the total usable energy stored in a fixed amount of electrolyte during operation at 200 mA cm-2.

Segmentation and additive approach: A reliable technique to study noncovalent interactions of large molecules at the surface of single-wall carbon nanotubes.

PubMed

Torres, Ana M; Scheiner, Steve; Roy, Ajit K; Garay-Tapia, Andrés M; Bustamante, John; Kar, Tapas

2016-08-05

This investigation explores a new protocol, named Segmentation and Additive approach (SAA), to study exohedral noncovalent functionalization of single-walled carbon nanotubes with large molecules, such as polymers and biomolecules, by segmenting the entire system into smaller units to reduce computational cost. A key criterion of the segmentation process is the preservation of the molecular structure responsible for stabilization of the entire system in smaller segments. Noncovalent interaction of linoleic acid (LA, C18 H32 O2 ), a fatty acid, at the surface of a (10,0) zigzag nanotube is considered for test purposes. Three smaller segmented models have been created from the full (10,0)-LA system and interaction energies were calculated for these models and compared with the full system at different levels of theory, namely ωB97XD, LDA. The success of this SAA is confirmed as the sum of the interaction energies is in very good agreement with the total interaction energy. Besides reducing computational cost, another merit of SAA is an estimation of the contributions from different sections of the large system to the total interaction energy which can be studied in-depth using a higher level of theory to estimate several properties of each segment. On the negative side, bulk properties, such as HOMO-LUMO (highest occupied molecular orbital - lowest occupied molecular orbital) gap, of the entire system cannot be estimated by adding results from segment models. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

D-amino acids inhibit initial bacterial adhesion: thermodynamic evidence.

PubMed

Xing, Su-Fang; Sun, Xue-Fei; Taylor, Alicia A; Walker, Sharon L; Wang, Yi-Fu; Wang, Shu-Guang

2015-04-01

Bacterial biofilms are structured communities of cells enclosed in a self-produced hydrated polymeric matrix that can adhere to inert or living surfaces. D-Amino acids were previously identified as self-produced compounds that mediate biofilm disassembly by causing the release of the protein component of the polymeric matrix. However, whether exogenous D-amino acids could inhibit initial bacterial adhesion is still unknown. Here, the effect of the exogenous amino acid D-tyrosine on initial bacterial adhesion was determined by combined use of chemical analysis, force spectroscopic measurement, and theoretical predictions. The surface thermodynamic theory demonstrated that the total interaction energy increased with more D-tyrosine, and the contribution of Lewis acid-base interactions relative to the change in the total interaction energy was much greater than the overall nonspecific interactions. Finally, atomic force microscopy analysis implied that the hydrogen bond numbers and adhesion forces decreased with the increase in D-tyrosine concentrations. D-Tyrosine contributed to the repulsive nature of the cell and ultimately led to the inhibition of bacterial adhesion. This study provides a new way to regulate biofilm formation by manipulating the contents of D-amino acids in natural or engineered systems. © 2014 Wiley Periodicals, Inc.

Water Vapor Exchange in a Costa Rican Lower Montane Tropical Forest

NASA Astrophysics Data System (ADS)

Andrews, R.; Miller, G. R.; Cahill, A. T.; Moore, G. W.; Aparecido, L. M. T.

2015-12-01

Because of high canopy interception in tropical forests, evaporation from wet canopy surfaces makes up a sizeable portion of the total water vapor flux. The modeling complexities presented by changing canopy wetness, along with a scarcity of land-atmosphere flux exchange data from tropical forests, means evapotranspiration (ET) processes have been poorly represented in the tropics in land-surface modeling schemes. To better understand tropical forest ET, we will evaluate the influence of canopy wetness and various micrometeorological data on ET partitioning and total ET flux. We have collected flux data from a lower montane forest in Costa Rica at a newly established AmeriFlux site, which notably has the highest mean annual precipitation of any site in the network. The site features a 39-m canopy tower, equipped with two eddy covariance systems (LI-7200, LI-COR), a CO2/H2O atmospheric profile system (AP200, Campbell Scientific), leaf wetness sensors (LWS, Decagon Devices), sap flow sensors, and a soil respiration chamber (LI-8100A, LI-COR) as well as an array of other micrometeorological sensors. At the site, total ET is driven primarily by available energy, and to a lesser extent, by vapor pressure deficit. Average daily latent energy fluxes peak at values of 160, 75, and 35 W m-2 for dry, partially wet, and wet canopy conditions respectively. Correlations between latent energy flux and all other variables are strongest for drier canopy conditions. Complex relationships between canopy wetness and tropical forest ET cause the environmental controls on these fluxes to be significantly different from those in other biomes. As a result, a new modeling paradigm is needed to more accurately model ET differences between tropical forests and other vegetation types.

Insights on finite size effects in ab initio study of CO adsorption and dissociation on Fe 110 surface

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

Chakrabarty, Aurab, E-mail: aurab.chakrabarty@qatar.tamu.edu; Bouhali, Othmane; Mousseau, Normand

Adsorption and dissociation of hydrocarbons on metallic surfaces represent crucial steps on the path to carburization, eventually leading to dusting corrosion. While adsorption of CO molecules on Fe surface is a barrier-less exothermic process, this is not the case for the dissociation of CO into C and O adatoms and the diffusion of C beneath the surface that are found to be associated with large energy barriers. In practice, these barriers can be affected by numerous factors that combine to favour the CO-Fe reaction such as the abundance of CO and other hydrocarbons as well as the presence of structuralmore » defects. From a numerical point of view, studying these factors is challenging and a step-by-step approach is necessary to assess, in particular, the influence of the finite box size on the reaction parameters for adsorption and dissociation of CO on metal surfaces. Here, we use density functional theory (DFT) total energy calculations with the climbing-image nudged elastic band method to estimate the adsorption energies and dissociation barriers for different CO coverages with surface supercells of different sizes. We further compute the effect of periodic boundary condition for DFT calculations and find that the contribution from van der Waals interaction in the computation of adsorption parameters is important as they contribute to correcting the finite-size error in small systems. The dissociation process involves carbon insertion into the Fe surface causing a lattice deformation that requires a larger surface system for unrestricted relaxation. We show that, in the larger surface systems associated with dilute CO-coverages, C-insertion is energetically more favourable, leading to a significant decrease in the dissociation barrier. This observation suggests that a large surface system with dilute coverage is necessary for all similar metal-hydrocarbon reactions in order to study their fundamental electronic mechanisms, as an isolated phenomenon, free from finite-size effects.« less

Insights on finite size effects in ab initio study of CO adsorption and dissociation on Fe 110 surface

NASA Astrophysics Data System (ADS)

Chakrabarty, Aurab; Bouhali, Othmane; Mousseau, Normand; Becquart, Charlotte S.; El-Mellouhi, Fedwa

2016-08-01

Adsorption and dissociation of hydrocarbons on metallic surfaces represent crucial steps on the path to carburization, eventually leading to dusting corrosion. While adsorption of CO molecules on Fe surface is a barrier-less exothermic process, this is not the case for the dissociation of CO into C and O adatoms and the diffusion of C beneath the surface that are found to be associated with large energy barriers. In practice, these barriers can be affected by numerous factors that combine to favour the CO-Fe reaction such as the abundance of CO and other hydrocarbons as well as the presence of structural defects. From a numerical point of view, studying these factors is challenging and a step-by-step approach is necessary to assess, in particular, the influence of the finite box size on the reaction parameters for adsorption and dissociation of CO on metal surfaces. Here, we use density functional theory (DFT) total energy calculations with the climbing-image nudged elastic band method to estimate the adsorption energies and dissociation barriers for different CO coverages with surface supercells of different sizes. We further compute the effect of periodic boundary condition for DFT calculations and find that the contribution from van der Waals interaction in the computation of adsorption parameters is important as they contribute to correcting the finite-size error in small systems. The dissociation process involves carbon insertion into the Fe surface causing a lattice deformation that requires a larger surface system for unrestricted relaxation. We show that, in the larger surface systems associated with dilute CO-coverages, C-insertion is energetically more favourable, leading to a significant decrease in the dissociation barrier. This observation suggests that a large surface system with dilute coverage is necessary for all similar metal-hydrocarbon reactions in order to study their fundamental electronic mechanisms, as an isolated phenomenon, free from finite-size effects.

Surface modifications of AISI 420 stainless steel by low energy Yttrium ions

NASA Astrophysics Data System (ADS)

Nassisi, Vincenzo; Delle Side, Domenico; Turco, Vito; Martina, Luigi

2018-01-01

In this work, we study surface modifications of AISI 420 stainless steel specimens in order to improve their surface properties. Oxidation resistance and surface micro-hardness were analyzed. Using an ion beam delivered by a Laser Ion Source (LIS) coupled to an electrostatic accelerator, we performed implantation of low energy yttrium ions on the samples. The ions experienced an acceleration passing through a gap whose ends had a potential difference of 60 kV. The gap was placed immediately before the samples surface. The LIS produced high ions fluxes per laser pulse, up to 3x1011 ions/cm2, resulting in a total implanted flux of 7x1015 ions/cm2. The samples were characterized before and after ion implantation using two analytical techniques. They were also thermally treated to investigate the oxide scale. The crystal phases were identified by an X-ray diffractometer, while the micro-hardness was assayed using the scratch test and a profilometer. The first analysis was applied to blank, implanted and thermally treated sample surface, while the latter was applied only to blank and implanted sample surfaces. We found a slight increase in the hardness values and an increase to oxygen resistance. The implantation technique we used has the advantages, with respect to conventional methods, to modify the samples at low temperature avoiding stray diffusion of ions inside the substrate bulk.

Embedded cluster calculations for hydrogen chemisorption on the (111) surfaces of fcc Co, Ni, Cu, Rh, Pd and Ag

NASA Astrophysics Data System (ADS)

Muscat, J. P.; Newns, D. M.

1980-10-01

We present a muffin tin based calculation on (TM) 3H, (TM) 7H and (TM) 19H clusters embedded at the surface of an effective jellium-like medium whose potential is treated in scattering length approximation. We consider the changes occurring when the d-like perturbation of the TM muffin tins is switched on. The broad chemisorption-induced resonance seen for H on the effective jellium surface is narrowed and shifted down in energy. Furthermore the occupation of this resonance is increased from about 1.1 electrons to about 1.4 (on 3d metals) or 1.8 (on 4d metals), due to d-like states dropping down from the d band to form a relatively welldefined "bonding state". An antibonding state containing about 0.4 electrons is formed at the top of the d band. The results are compared with other calculations and with photoemission data. Implications for the metal-hydrogen distance and (for Ni) the demagnetizing effect of hydrogen chemisorption are discussed. We use the change in total single particle energy when the d-like perturbation is switched on to estimate trends in chemisorption energy along the 3d and 4d series. In the 3d case experimental data is available on the difference in chemisorption energy between Ni and Cu which is in reasonable agreement with our estimate.

State-to-State integral cross section for the H+H2O-->H2+OH abstraction reaction.

PubMed

Zhang, Dong H; Xie, Daiqian; Yang, Minghui; Lee, Soo-Y

2002-12-31

The initial state selected time-dependent wave-packet method was extended to calculate the state-to-state integral cross section for the title reaction with H2O in the ground rovibrational state on the potential energy surface of Yang, Zhang, Collins, and Lee. One OH bond length was fixed in the study, which is justifiable for the abstraction reaction, but the remaining 5 degrees of freedom were treated exactly. It was found that the H2 molecule is produced vibrationally cold for collision energy up to 1.6 eV. The OH rotation takes away about 4% of total available energy in the products, while the fraction of energy going to H2 rotation increases with collision energy to about 20% at 1.6 eV.

LASER APPLICATIONS AND OTHER TOPICS IN QUANTUM ELECTRONICS: Barrier-discharge-excited coaxial excilamps with the enhanced pulse energy

NASA Astrophysics Data System (ADS)

Panchenko, A. N.; Tarasenko, V. F.

2008-01-01

The parameters of sealed off barrier excilamps are studied at high excitation powers. The total output pulse energy up to 25 mJ is achieved (the emitting area of a KrCl excilamp was up to 1500 cm2, the output power was above 100 kW, and the efficiency achieved 10%). It is shown that a volume discharge was formed in the coaxial excilamp when the energy supplied to the working mixture was increased and the pulse repetition rate was increased up to 50 Hz. The peak radiation intensity on the excilamp surface achieved ~100 W cm-2. The optimal excitation energy of a barrier excilamp was found to be 0.1-0.2 mJ cm-3. The excilamp efficiency rapidly decreases with further increasing the input energy.

The triaxiality and Coriolis effects on the fission barrier in isovolumic nuclei with mass number A = 256 based on multidimensional total Routhian surface calculations

NASA Astrophysics Data System (ADS)

Chai, Qing-Zhen; Zhao, Wei-Juan; Wang, Hua-Lei; Liu, Min-Liang; Xu, Fu-Rong

2018-05-01

The triaxiality and Coriolis effects on the first fission barrier in even-even nuclei with A=256 have been studied in terms of the approach of multidimensional total Routhian surface calculations. The present results are compared with available data and other theories, showing a good agreement. Based on the deformation energy or Routhian curves, the first fission barriers are analyzed, focusing on their shapes, heights, and evolution with rotation. It is found that, relative to the effect on the ground-state minimum, the saddle point, at least the first one, can be strongly affected by the triaxial deformation degree of freedom and Coriolis force. The evolution trends of the macroscopic and microscopic (shell and pairing) contributions as well as the triaxial fission barriers are briefly discussed.

Acquisition and Early Losses of Rare Gases from the Deep Earth

NASA Technical Reports Server (NTRS)

Porcelli, D.; Cassen, P.; Woolum, D.; Wasserburg, G. J.

1998-01-01

Direct observations show that the deep Earth contains rare gases of solar composition distinct from those in the atmosphere. We examine the implications of mantle rare gas characteristics on acquisition of rare gases from the solar nebula and subsequent losses due to a large impact. Deep mantle rare gas concentrations and isotopic compositions can be obtained from a model of transport and distribution of mantle rare gases. This model assumes the lower mantle closed early, while the upper mantle is open to subduction from the atmosphere and mass transfer from the lower mantle. Constraints are derived that can be incorporated into models for terrestrial volatile acquisition: (1) Calculated lower-mantle Xe-isotopic ratios indicate that the fraction of radiogenic Xe produced by I-129 and Pu-244 during the first about 10(exp 8) yr was lost, a conclusion also drawn for atmospheric Xe. Thus, either the Earth was made from materials that had lost >99% of rare gases about (0.7-2) x 10(exp 8) yr after the solar system formed, or gases were then lost from the fully formed Earth. (2) Concentrations of 3He and 20Ne in the lower mantle were established after these losses. (3) Neon-isotopic data indicates that mantle Ne has solar composition. The model allows for solar Ar/Ne and Xe/Ne in the lower mantle if a dominant fraction of upper mantle Ar and Xe are subduction-derived. If Earth formed in the presence of the solar nebula, it could have been melted by accretional energy and the blanketing effect of a massive, nebula-derived atmosphere. Gases from this atmosphere would have been sequestered within the molten Earth by dissolution at the surface and downward mixing. It was found that too much Ne would be dissolved in the Earth unless the atmosphere began to escape when the Earth was only partially assembled. Here we consider conditions required to initially dissolve sufficient rare gases to account for the present lower mantle concentrations after subsequent losses at 10(exp 8) yr. It is assumed that equilibration of the atmosphere with a thoroughly molten mantle was rapid, so that initial abundances of gases retained in any mantle layer reflected surface conditions when the layer solidified. For subsequent gas loss of 99.5% and typical solubility coefficients, a total pressure of 100 atm was required for an atmosphere of solar composition. Calculations of the pressure at the base of a primordial atmosphere indicate that this value might be exceeded by an order of magnitude or more for an atmosphere supported by accretional energy. Surface temperatures of about 4000 K would have been produced, probably high enough to melt the deep mantle. Initial distributions of retained rare gases would then be determined by the history of surface pressure and temperature during mantle cooling and solidification, i.e., the coupled cooling of Earth and atmosphere. The Earth's thermal state was determined by its surface temperature and the efficiency of convection in the molten mantle, estimated to be sufficient to maintain an adiabatic gradient. Because the melting curve is steeper than the adiabat, solidification of the mantle proceeded outward from the interior. Incorporation of atmospheric gases in the mantle therefore occurred over a range in surface temperature of a few thousand degrees Kelvin. The thermal state of the atmosphere was controlled by total luminosity of the Earth (energy) released by accreting planetesimals and the cooling Earth), nebular temperature and pressure, and atmospheric opacity. The energy released by accretion declined with time as did nebular pressure. Analytical solutions for an idealized (constant opacity radiative atmosphere show that declining energy sources under constant nebular conditions result in slowly diminishing surface temperature but dramatically increasing surface pressure. For such an atmosphere with declining nebular pressure but constant total luminosity, surface pressure decreases gradually with decreasing temperaure. A decline in accretion luminosity might be compensated by energy released as the mantle cools for about 10(exp 5) year, after which luminosity must decline. The total complement of dissolved rare gases will depend on the particular evolutionary path determined by the declining accretional luminosity, the Earth thermal history, removal of the nebula, and opacity variations of the atmosphere. Models for these coupled evolutionary histories for Earth's acquisition of nebular-derived noble gases are in progress. The later losses required at about 10(exp 8) yr (depleting the interior concentrations of the sequestered solar gases by a factor of > 100) were presumably related to the major impact in which the Moon formed.

Hauser-Feshbach fission fragment de-excitation with calculated macroscopic-microscopic mass yields

NASA Astrophysics Data System (ADS)

Jaffke, Patrick; Möller, Peter; Talou, Patrick; Sierk, Arnold J.

2018-03-01

The Hauser-Feshbach statistical model is applied to the de-excitation of primary fission fragments using input mass yields calculated with macroscopic-microscopic models of the potential energy surface. We test the sensitivity of the prompt fission observables to the input mass yields for two important reactions, 235U(nth,f ) and 239Pu(nth,f ) , for which good experimental data exist. General traits of the mass yields, such as the location of the peaks and their widths, can impact both the prompt neutron and γ -ray multiplicities, as well as their spectra. Specifically, we use several mass yields to determine a linear correlation between the calculated prompt neutron multiplicity ν ¯ and the average heavy-fragment mass 〈Ah〉 of the input mass yields ∂ ν ¯/∂ 〈Ah〉 =±0.1 (n /f ) /u . The mass peak width influences the correlation between the total kinetic energy of the fission fragments and the total number of prompt neutrons emitted, ν¯T(TKE ) . Typical biases on prompt particle observables from using calculated mass yields instead of experimental ones are δ ν ¯=4 % for the average prompt neutron multiplicity, δ M ¯γ=1 % for the average prompt γ -ray multiplicity, δ ɛ¯nLAB=1 % for the average outgoing neutron energy, δ ɛ¯γ=1 % for the average γ -ray energy, and δ 〈TKE 〉=0.4 % for the average total kinetic energy of the fission fragments.

Surface modification of tantalum pentoxide coatings deposited by magnetron sputtering and correlation with cell adhesion and proliferation in in vitro tests

NASA Astrophysics Data System (ADS)

Zykova, A.; Safonov, V.; Goltsev, A.; Dubrava, T.; Rossokha, I.; Donkov, N.; Yakovin, S.; Kolesnikov, D.; Goncharov, I.; Georgieva, V.

2016-03-01

The effect was analyzed of surface treatment by argon ions on the surface properties of tantalum pentoxide coatings deposited by reactive magnetron sputtering. The structural parameters of the as-deposited coatings were investigated by means of transmission electron microscopy, atomic force microscopy and scanning electron microscopy. X-ray diffraction profiles and X-ray photoelectron spectra were also acquired. The total surface free energy (SFE), the polar, dispersion parts and fractional polarities, were estimated by the Owens-Wendt-Rabel-Kaeble method. The adhesive and proliferative potentials of bone marrow cells were evaluated for both Ta2O5 coatings and Ta2O5 coatings deposited by simultaneous bombardment by argon ions in in vitro tests.

Erosive potential of commonly used beverages, medicated syrup, and their effects on dental enamel with and without restoration: An in vitro study

PubMed Central

Trivedi, Krishna; Bhaskar, Vijay; Ganesh, Mahadevan; Venkataraghavan, Karthik; Choudhary, Prashant; Shah, Shalin; Krishnan, Ramesh

2015-01-01

Aim: This study evaluates erosive potential of commonly used beverages, medicated syrup, and their effects on dental enamel with and without restoration in vitro. Materials and Methods: Test medias used in this study included carbonated beverage, noncarbonated beverage, high-energy sports drink medicated cough syrup, distilled water as the control. A total of 110 previously extracted human premolar teeth were selected for the study. Teeth were randomly divided into two groups. Test specimens were randomly distributed to five beverages groups and comprised 12 specimens per group. Surface roughness (profilometer) readings were performed at baseline and again, following immersion for 14 days (24 h/day). Microleakage was evaluated. The results obtained were analyzed for statistical significance using SPSS-PC package using the multiple factor ANOVA at a significance level of P < 0.05. Paired t-test, Friedman test ranks, and Wilcoxon signed ranks test. Results: For surface roughness high-energy sports drink and noncarbonated beverage showed the highly significant difference with P values of 0.000 and 0.000, respectively compared to other test media. For microleakage high-energy sports drink had significant difference in comparison to noncarbonated beverage (P = 0.002), medicated syrup (P = 0.000), and distilled water (P = 0.000). Conclusion: High-energy sports drink showed highest surface roughness value and microleakage score among all test media and thus greater erosive potential to enamel while medicated syrup showed least surface roughness value and microleakage among all test media. PMID:26538901

[Copper recovery from artificial bioleaching lixivium of waste printed circuit boards].

PubMed

Cheng, Dan; Zhu, Neng-Wu; Wu, Ping-Xiao; Zou, Ding-Hui; Xing, Yi-Jia

2014-04-01

The key step to realize metal recovery from bioleaching solutions is the recovery of copper from bioleaching lixivium of waste printed circuit boards in high-grade form. The influences of cathode material, current density, initial pH and initial copper ion concentration on the efficiency and energy consumption of copper recovery from artificial bioleaching lixivium under condition of constant current were investigated using an electro-deposition approach. The results showed that the larger specific surface area of the cathode material (carbon felt) led to the higher copper recovery efficiency (the recovery efficiencies of the anode and the cathode chambers were 96.56% and 99.25%, respectively) and the smaller the total and unit mass product energy consumption (the total and unit mass product energy consumptions were 0.022 kW x h and 15.71 kW x h x kg(-1), respectively). The copper recovery efficiency and energy consumption increased with the increase of current density. When the current density was 155.56 mA x cm(-2), the highest copper recovery efficiencies in the anode and cathode chambers reached 98.51% and 99.37%, respectively. Accordingly, the highest total and unit mass product energy consumptions were 0.037 kW x h and 24.34 kW x h x kg(-1), respectively. The copper recovery efficiency was also significantly affected by the initial copper ion concentration. The increase of the initial copper ion concentration would lead to faster decrease of copper ion concentration, higher total energy consumption, and lower unit mass product consumption. However, the initial pH had no significant effect on the copper recovery efficiency. Under the optimal conditions (carbon felt for cathode materials, current density of 111.11 mA x cm(-2), initial pH of 2.0, and initial copper ion concentration of 10 g x L(-1)), the copper recovery efficiencies of the anode and cathode chambers were 96.75% and 99.35%, and the total and unit mass product energy consumptions were 0.021 kW x h and 14.61 kW x h x kg(-1), respectively. The deposited copper on the cathode material was fascicularly distributed and no oxygen was detected.

Negative-hydrogen-ion production from a nanoporous 12CaO • 7Al2O3 electride surface

NASA Astrophysics Data System (ADS)

Sasao, Mamiko; Moussaoui, Roba; Kogut, Dmitry; Ellis, James; Cartry, Gilles; Wada, Motoi; Tsumori, Katsuyoshi; Hosono, Hideo

2018-06-01

A high production rate of negative hydrogen ions (H‑) was observed from a nanoporous 12CaO • 7Al2O3 (C12A7) electride surface immersed in hydrogen/deuterium low-pressure plasmas. The target was negatively biased at 20–130 V, and the target surface was bombarded by H3 + ions from the plasma. The production rate was compared with that from a clean molybdenum surface. Using the pseudo-exponential work-function dependence of the H‑ production rate, the total H‑ yield from the C12A7 electride surface bombarded at 80 V was evaluated to be 25% of that from a cesiated molybdenum surface with the lowest work-function. The measured H‑ energy spectrum indicates that the major production mechanism is desorption by sputtering. This material has potential to be used as a production surface of cesium-free negative ion sources for accelerators, heating beams in nuclear fusion, and surface modification for industrial applications.

Constraints on both the quadratic and quartic symmetry energy coefficients by 2β --decay energies

NASA Astrophysics Data System (ADS)

Wan, Niu; Xu, Chang; Ren, Zhongzhou; Liu, Jie

2018-05-01

In this Rapid Communication, the 2 β- -decay energies Q (2 β-) given in the atomic mass evaluation are used to extract not only the quadratic volume symmetry energy coefficient csymv, but also the quartic one csym,4 v. Based on the modified Bethe-Weizsäcker nuclear mass formula of the liquid-drop model, the decay energy Q (2 β-) is found to be closely related to both the quadratic and quartic symmetry energy coefficients csymv and csym,4 v. There are totally 449 data of decay energies Q (2 β-) used in the present analysis where the candidate nuclei are carefully chosen by fulfilling the following criteria: (1) large neutron-proton number difference N -Z , (2) large isospin asymmetry I , and (3) limited shell effect. The values of csymv and csym,4 v are extracted to be 29.345 and 3.634 MeV, respectively. Moreover, the quadratic surface-volume symmetry energy coefficient ratio is determined to be κ =csyms/csymv=1.356 .

Physically-based distributed mass balance modeling of a tropical glacier: An application to backward modeling of past climate

NASA Astrophysics Data System (ADS)

Moelg, T.; Cullen, N. J.; Hardy, D. R.; Winkler, M.; Kaser, G.

2009-04-01

The use of spatially distributed (2-D) mass balance models has increased in recent years, but mostly focuses on extratropical glacier surfaces. Here we present the first application of a process-based 2-D model to an African glacier: Kersten Glacier on Kilimanjaro. Multi-year data from an automatic weather station (AWS) at 5873 m a.s.l. (500 hPa) serve to force the model. Validation variables comprise surface temperature, surface height change, snow depth, and incoming radiation - all of which indicate a good model performance. Analyses of the interannual variability in the most significant total mass budget terms (surface accumulation, melt, and sublimation), as well as in the related energy fluxes, exhibit a strong link to atmospheric moisture of a particular year. This is because net shortwave radiation (a result of both cloudiness and surface albedo) is the most variable energy flux on monthly to annual time scales. Internal accumulation (refreezing of melt water), however, shows a time lag and is strongest after a very wet year. Due to the limited validation data at lower elevations, we also perform a detailed sensitivity study by varying 17 model parameters - which yields a total mass loss estimate of 522 +/- 105 kg/m2/year under present climate conditions. Moreover, the verified model allows us to perform backward modeling of the last maximum extent of Kersten Glacier in the 1880s, which is indicated by a well preserved terminal moraine. This step reveals decreases in precipitation (30-45%), water vapor pressure (0.1-0.3 hPa) and cloud cover (2-4 percentage units) as the most likely local climate change between late 19th century and present. Thus, the study also demonstrates how 2-D modeling can help reconstruct past climate for a remote place prior to the availability of measurements. In our case these findings have great relevance for the debate of surface versus mid-tropospheric climate change in the tropics.

Time dependent three-dimensional body frame quantal wave packet treatment of the H + H2 exchange reaction on the Liu-Siegbahn-Truhlar-Horowitz (LSTH) surface

NASA Technical Reports Server (NTRS)

Neuhauser, Daniel; Baer, Michael; Judson, Richard S.; Kouri, Donald J.

1989-01-01

The first successful application of the three-dimensional quantum body frame wave packet approach to reactive scattering is reported for the H + H2 exchange reaction on the LSTH potential surface. The method used is based on a procedure for calculating total reaction probabilities from wave packets. It is found that converged, vibrationally resolved reactive probabilities can be calculated with a grid that is not much larger than required for the pure inelastic calculation. Tabular results are presented for several energies.

Ground albedo neutrons produced by cosmic radiations

NASA Astrophysics Data System (ADS)

Kodama, M.

1983-05-01

Day-to-day variations of cosmic-ray-produced neutron fluxes near the earth's ground surface are measured by using three sets of paraffin-moderated BF3 counters, which are installed in different locations, 3 m above ground, ground level, and 20 cm under ground. Neutron flux decreases observed by these counters when snowcover exists show that there are upward-moving neutrons, that is, ground albedo neutron near the ground surface. The amount of albedo neutrons is estimated to be about 40 percent of total neutron flux in the energy range 1-10 to the 6th eV.

Fermi arcs vs. fermi pockets in electron-doped perovskite iridates

DOE PAGES

He, Junfeng; Hafiz, H.; Mion, Thomas R.; ...

2015-02-23

We report on an angle resolved photoemission (ARPES) study of bulk electron-doped perovskite iridate, (Sr 1-xLa x)₃Ir₂O₇. Fermi surface pockets are observed with a total electron count in keeping with that expected from La substitution. Depending on the energy and polarization of the incident photons, these pockets show up in the form of disconnected “Fermi arcs”, reminiscent of those reported recently in surface electron-doped Sr₂IrO₄. Our observed spectral variation is consistent with the coexistence of an electronic supermodulation with structural distortion in the system.

Variability in surface energy flux partitioning during Washita '92: Resulting effects on Penman-Monteith and Priestley-Taylor parameters

USGS Publications Warehouse

Kustas, William P.; Stannard, D.I.; Allwine, K.J.

1996-01-01

During the Washita '92 field experiment, the local surface energy balance was evaluated at four locations in the USDA-ARS Little Washita River Watershed near Chickasha, OK, using the Bowen ratio-energy balance (BREB) approach. For any given day, differences in the partitioning of the available energy appeared to be mostly a function of the type of vegetation at the site, while the actual magnitude of the fluxes was mostly affected by cloud cover. The soil surface was initially wet, and gradually dried during the field experiment. However, there was not a corresponding decrease in the evaporative fraction, which would have indicated a decreasing contribution of soil evaporation to the total latent heat flux. Ground weather data indicated a large shift in the direction and magnitude of the surface winds, and a significant increase in air temperature and vapor pressure deficit. During this period, the evaporative fraction actually increased at two of the four sites. The response of the different sites to the changing near- surface atmospheric conditions was studied in more detail by evaluating the canopy resistance (r(c)) to evaporation using the Penman-Monteith equation and the Priestley-Taylor parameter (??). Midday averages of r(c) and (??) tended to decrease (increase) with increasing vapor pressure deficit for two of the sites while such a trend was not evident for the other two sites. Estimates of stomatal resistances indicated that significant plant physiological differences existed between the sites containing weedy vegetation versus the grasses at the pasture/rangeland sites. Even though soil moisture conditions were relatively wet, ?? was less than 1 at all sites and there was no trend in ?? as a function of surface soil moisture conditions. These findings suggest that vegetation types in mixed agricultural/rangeland ecosystems can have significantly different responses to similar atmospheric forcing conditions.

Surface hardness evaluation of different composite resin materials: influence of sports and energy drinks immersion after a short-term period

PubMed Central

ERDEMİR, Ugur; YİLDİZ, Esra; EREN, Meltem Mert; OZEL, Sevda

2013-01-01

Objectives: This study evaluated the effect of sports and energy drinks on the surface hardness of different composite resin restorative materials over a 1-month period. Material and Methods: A total of 168 specimens: Compoglass F, Filtek Z250, Filtek Supreme, and Premise were prepared using a customized cylindrical metal mould and they were divided into six groups (N=42; n=7 per group). For the control groups, the specimens were stored in distilled water for 24 hours at 37º C and the water was renewed daily. For the experimental groups, the specimens were immersed in 5 mL of one of the following test solutions: Powerade, Gatorade, X-IR, Burn, and Red Bull, for two minutes daily for up to a 1-month test period and all the solutions were refreshed daily. Surface hardness was measured using a Vickers hardness measuring instrument at baseline, after 1-week and 1-month. Data were statistically analyzed using Multivariate repeated measure ANOVA and Bonferroni's multiple comparison tests (α=0.05). Results: Multivariate repeated measures ANOVA revealed that there were statistically significant differences in the hardness of the restorative materials in different immersion times (p<0.001) in different solutions (p<0.001). The effect of different solutions on the surface hardness values of the restorative materials was tested using Bonferroni's multiple comparison tests, and it was observed that specimens stored in distilled water demonstrated statistically significant lower mean surface hardness reductions when compared to the specimens immersed in sports and energy drinks after a 1-month evaluation period (p<0.001). The compomer was the most affected by an acidic environment, whereas the composite resin materials were the least affected materials. Conclusions: The effect of sports and energy drinks on the surface hardness of a restorative material depends on the duration of exposure time, and the composition of the material. PMID:23739850

Isotopic effects in the collinear reactive FHH system

NASA Technical Reports Server (NTRS)

Lepetit, B.; Launay, J. M.; Le Dourneuf, M.

1986-01-01

Exact quantum reaction probabilities for a collinear model of the F + HH, HD, DD and DH reactions on the MV potential energy surface have been computed using hyperspherical coordinates. The results, obtained up to a total energy of 1.8 eV, show three main features: (1) resonances, whose positions and widths are analyzed simply in the hyperspherical formalism; (2) a slowly varying background increasing for FHD, decreasing for FDH, and oscillating for FHH and FDD, whose variations are interpreted by classical dynamics; and (3) partial reaction probabilities revealing decreasing vibrational adiabaticity in the order FHH-FDD-FHD-FDH.

Tracking the Effect of Adatom Electronegativity on Systematically Modified AlGaN/GaN Schottky Interfaces.

PubMed

Reiner, Maria; Pietschnig, Rudolf; Ostermaier, Clemens

2015-10-21

The influence of surface modifications on the Schottky barrier height for gallium nitride semiconductor devices is frequently underestimated or neglected in investigations thereof. We show that a strong dependency of Schottky barrier heights for nickel/aluminum-gallium nitride (0001) contacts on the surface terminations exists: a linear correlation of increasing barrier height with increasing electronegativity of superficial adatoms is observed. The negatively charged adatoms compete with the present nitrogen over the available gallium (or aluminum) orbital to form an electrically improved surface termination. The resulting modification of the surface dipoles and hence polarization of the surface termination causes observed band bending. Our findings suggest that the greatest Schottky barrier heights are achieved by increasing the concentration of the most polarized fluorine-gallium (-aluminum) bonds at the surface. An increase in barrier height from 0.7 to 1.1 eV after a 15% fluorine termination is obtained with ideality factors of 1.10 ± 0.05. The presence of surface dipoles that are changing the surface energy is proven by the sessile drop method as the electronegativity difference and polarization influences the contact angle. The extracted decrease in the Lifshitz-van-der-Waals component from 48.8 to 40.4 mJ/m(2) with increasing electronegativity and concentration of surface adatoms confirms the presence of increasing surface dipoles: as the polarizability of equally charged anions decreases with increasing electronegativity, the diiodomethane contact angles increase significantly from 14° up to 39° after the 15% fluorine termination. Therefore, a linear correlation between increasing anion electronegativity of the (Al)GaN termination and total surface energy within a 95% confidence interval is obtained. Furthermore, our results reveal a generally strong Lewis basicity of (Al)GaN surfaces explaining the high chemical inertness of the surfaces.

Effective Charge Carrier Utilization in Photocatalytic Conversions.

PubMed

Zhang, Peng; Wang, Tuo; Chang, Xiaoxia; Gong, Jinlong

2016-05-17

Continuous efforts have been devoted to searching for sustainable energy resources to alleviate the upcoming energy crises. Among various types of new energy resources, solar energy has been considered as one of the most promising choices, since it is clean, sustainable, and safe. Moreover, solar energy is the most abundant renewable energy, with a total power of 173 000 terawatts striking Earth continuously. Conversion of solar energy into chemical energy, which could potentially provide continuous and flexible energy supplies, has been investigated extensively. However, the conversion efficiency is still relatively low since complicated physical, electrical, and chemical processes are involved. Therefore, carefully designed photocatalysts with a wide absorption range of solar illumination, a high conductivity for charge carriers, a small number of recombination centers, and fast surface reaction kinetics are required to achieve a high activity. This Account describes our recent efforts to enhance the utilization of charge carriers for semiconductor photocatalysts toward efficient solar-to-chemical energy conversion. During photocatalytic reactions, photogenerated electrons and holes are involved in complex processes to convert solar energy into chemical energy. The initial step is the generation of charge carriers in semiconductor photocatalysts, which could be enhanced by extending the light absorption range. Integration of plasmonic materials and introduction of self-dopants have been proved to be effective methods to improve the light absorption ability of photocatalysts to produce larger amounts of photogenerated charge carriers. Subsequently, the photogenerated electrons and holes migrate to the surface. Therefore, acceleration of the transport process can result in enhanced solar energy conversion efficiency. Different strategies such as morphology control and conductivity improvement have been demonstrated to achieve this goal. Fine-tuning of the morphology of nanostructured photocatalysts can reduce the migration distance of charge carriers. Improving the conductivity of photocatalysts by using graphitic materials can also improve the transport of charge carriers. Upon charge carrier migration, electrons and holes also tend to recombine. The suppression of recombination can be achieved by constructing heterojunctions that enhance charge separation in the photocatalysts. Surface states acting as recombination centers should also be removed to improve the photocatalytic efficiency. Moreover, surface reactions, which are the core chemical processes during the solar energy conversion, can be enhanced by applying cocatalysts as well as suppressing side reactions. All of these strategies have been proved to be essential for enhancing the activities of semiconductor photocatalysts. It is hoped that delicate manipulation of photogenerated charge carriers in semiconductor photocatalysts will hold the key to effective solar-to-chemical energy conversion.

Emission and evaporation properties of 75 at.% Re-25 at.% W mixed matrix impregnated cathode

NASA Astrophysics Data System (ADS)

Lai, Chen; Wang, Jinshu; Zhou, Fan; Liu, Wei; den Engelsen, Daniel; Miao, Naihua

2018-01-01

We present a comprehensive study on the phase, emission performance, surface composition, chemical states and evaporation properties of a 75 at.% Re-25 at.% W (75Re) mixed matrix impregnated cathode by several modern analyzers, including XRD, electron emission test device, in situ AES, XPS and Quartz Crystal Oscillation Instrument (QCOI). On the basis of experimental results, the adsorption energy and charge transfer of the Ba-O dipole adsorbed on cathode surface was investigated by the first-principles density functional theory calculations. The in situ AES analyses indicate that the atomic ratio of Ba:O of the active emission layer on the cathode surface converged to 3:2 for a conventional Ba-W cathode and to about 3:1 for the 75Re cathode. Due to the larger adsorption energy of Ba and Ba-O on 75Re cathode surface, the total evaporation rate of Ba and BaO in the 75Re cathode is much lower than that for the Ba-W cathode, which is agreed favorably with the experimental evaporation data. Our characterizations and calculations suggest that rhenium in the matrix of impregnated cathodes improves the stability of Ba-O dipole on the cathode surface and enhances the emission capability substantially.

Cs/NF3 adsorption on [001]-oriented GaN nanowire surface: A first principle calculation

NASA Astrophysics Data System (ADS)

Diao, Yu; Liu, Lei; Xia, Sihao; Kong, Yike

2017-11-01

In this study, the adsorption mechanism of Cs/NF3 on the [001]-oriented GaN nanowire surface is investigated by using the density function theory based on first-principles. In the Cs/NF3 co-activation process, the system is inclined to form NF3-in structure. Through the calculation results of adsorption energy, NF3 molecule adsorption tends to take an orientation with F atoms on top and the most favorable adsorption site is BGa-N. The NF3 activation process can further cut down the work function of the Cs-covered nanowire surface only when Cs coverage is 0.75 ML and 1 ML, which can be explained by the double dipole moment theory. With increasing Cs coverage, the valence band and conduction band both shift to lower energy side, contributing to the appearance of a downward band bending region and promoting the escape of surface photoelectrons. After NF3 molecule adsorption, the peak of total density of states near Fermi level increase due to the orbital hybridization between NF3-2s, Cs-5s states and N-2p states, which strengthen the conductivity of the nanowire surface and leads to the metallic properties. All these calculations may direct the Cs/NF3 activation process of GaN nanowire optoelectronic devices.

Ultrastructural analysis of dental ceramic surface processed by a 1070 nm fiber laser

NASA Astrophysics Data System (ADS)

Fornaini, C.; Merigo, E.; Poli, F.; Rocca, J.-P.; Selleri, S.; Cucinotta, A.

2018-04-01

Background: Lithium di-silicate dental ceramic bonding, realized by using different resins, is strictly dependent on micro-mechanical retention and chemical adhesion. The aim of this in vitro study was to investigate the capability of a 1070 nm fibre laser for their surface treatment. Methods: Samples were irradiated by a pulsed fibre laser at 1070 nm with different parameters (peak power of 5, 7.5, and 10 kW, repetition rate (RR) 20 kHz, speed of 10 and 50 mm/sec, and total energy density from 1.3 to 27 kW/cm2) Subsequently, the surface modifications were analysed by optical microscope, scanning electron microscope (SEM) and energy dispersive X-ray Spectroscopy (EDS). Results: With a peak power of 5 kW, RR of 20 kHz, and speed of 50 mm/sec, the microscopic observation of the irradiated surface showed increased roughness with small areas of melting and carbonization. EDS analysis revealed that, with these parameters, there are no evident differences between laser-processed samples and controls. Conclusions: A 1070 nm fibre laser can be considered as a good device to increase the adhesion of lithium di-silicate ceramics when optimum parameters are considered.

Electromagnetic launch of lunar material

NASA Technical Reports Server (NTRS)

Snow, William R.; Kolm, Henry H.

1992-01-01

Lunar soil can become a source of relatively inexpensive oxygen propellant for vehicles going from low Earth orbit (LEO) to geosynchronous Earth orbit (GEO) and beyond. This lunar oxygen could replace the oxygen propellant that, in current plans for these missions, is launched from the Earth's surface and amounts to approximately 75 percent of the total mass. The reason for considering the use of oxygen produced on the Moon is that the cost for the energy needed to transport things from the lunar surface to LEO is approximately 5 percent the cost from the surface of the Earth to LEO. Electromagnetic launchers, in particular the superconducting quenchgun, provide a method of getting this lunar oxygen off the lunar surface at minimal cost. This cost savings comes from the fact that the superconducting quenchgun gets its launch energy from locally supplied, solar- or nuclear-generated electrical power. We present a preliminary design to show the main features and components of a lunar-based superconducting quenchgun for use in launching 1-ton containers of liquid oxygen, one every 2 hours. At this rate, nearly 4400 tons of liquid oxygen would be launched into low lunar orbit in a year.

Repulsion-based model for contact angle saturation in electrowetting

PubMed Central

2015-01-01

We introduce a new model for contact angle saturation phenomenon in electrowetting on dielectric systems. This new model attributes contact angle saturation to repulsion between trapped charges on the cap and base surfaces of the droplet in the vicinity of the three-phase contact line, which prevents these surfaces from converging during contact angle reduction. This repulsion-based saturation is similar to repulsion between charges accumulated on the surfaces of conducting droplets which causes the well known Coulombic fission and Taylor cone formation phenomena. In our model, both the droplet and dielectric coating were treated as lossy dielectric media (i.e., having finite electrical conductivities and permittivities) contrary to the more common assumption of a perfectly conducting droplet and perfectly insulating dielectric. We used theoretical analysis and numerical simulations to find actual charge distribution on droplet surface, calculate repulsion energy, and minimize energy of the total system as a function of droplet contact angle. Resulting saturation curves were in good agreement with previously reported experimental results. We used this proposed model to predict effect of changing liquid properties, such as electrical conductivity, and system parameters, such as thickness of the dielectric layer, on the saturation angle, which also matched experimental results. PMID:25759748

Repulsion-based model for contact angle saturation in electrowetting.

PubMed

Ali, Hassan Abdelmoumen Abdellah; Mohamed, Hany Ahmed; Abdelgawad, Mohamed

2015-01-01

We introduce a new model for contact angle saturation phenomenon in electrowetting on dielectric systems. This new model attributes contact angle saturation to repulsion between trapped charges on the cap and base surfaces of the droplet in the vicinity of the three-phase contact line, which prevents these surfaces from converging during contact angle reduction. This repulsion-based saturation is similar to repulsion between charges accumulated on the surfaces of conducting droplets which causes the well known Coulombic fission and Taylor cone formation phenomena. In our model, both the droplet and dielectric coating were treated as lossy dielectric media (i.e., having finite electrical conductivities and permittivities) contrary to the more common assumption of a perfectly conducting droplet and perfectly insulating dielectric. We used theoretical analysis and numerical simulations to find actual charge distribution on droplet surface, calculate repulsion energy, and minimize energy of the total system as a function of droplet contact angle. Resulting saturation curves were in good agreement with previously reported experimental results. We used this proposed model to predict effect of changing liquid properties, such as electrical conductivity, and system parameters, such as thickness of the dielectric layer, on the saturation angle, which also matched experimental results.

Ab initio full-potential fully relativistic study of atomic carbon, nitrogen, and oxygen chemisorption on the (111) surface of δ-Pu

NASA Astrophysics Data System (ADS)

Atta-Fynn, Raymond; Ray, Asok K.

2007-05-01

First-principles total-energy calculations within the framework of generalized gradient approximation to density-functional theory have been performed for atomic carbon, nitrogen, and oxygen chemisorption on the (111) surface of δ-Pu . The full-potential all-electron linearized augmented plane wave plus local orbitals method with the Perdew-Burke-Ernzerhof exchange-correlation functional has been employed. Chemisorption energies have been optimized with respect to the distance of the adatom from the Pu surface for four adsorption sites, namely, the top, bridge, hollow fcc, and hollow hcp sites, with the adlayer structure corresponding to a coverage of 0.50 of a monolayer in all cases. Computations were carried out at two theoretical levels, one without spin-orbit coupling (NSOC) and one with spin-orbit coupling (SOC). For NSOC calculations, the hollow fcc adsorption site was found to be the most stable site for C and N with chemisorption energies of 6.272 and 6.504eV , respectively, while the hollow hcp adsorption site was found to be the most stable site for O with chemisorption energy of 8.025eV . For SOC calculations, the hollow fcc adsorption site was found to be the most stable site in all cases with chemisorption energies for C, N, and O being 6.539, 6.714, and 8.2eV , respectively. The respective distances of the C, N, and O adatoms from the surface were found to be 1.16, 1.08, and 1.25Å . Our calculations indicate that SOC has negligible effect on the chemisorption geometries, but energies with SOC are more stable than the cases with NSOC within a range of 0.05-0.27eV . The work function and net magnetic moments, respectively, increased and decreased in all cases upon chemisorption compared with the bare δ-Pu (111) surface. The partial charges inside the muffin tins, difference charge-density distributions, and the local density of states have been used to analyze the Pu-adatom bond interactions.

On well-posedness of variational models of charged drops.

PubMed

Muratov, Cyrill B; Novaga, Matteo

2016-03-01

Electrified liquids are well known to be prone to a variety of interfacial instabilities that result in the onset of apparent interfacial singularities and liquid fragmentation. In the case of electrically conducting liquids, one of the basic models describing the equilibrium interfacial configurations and the onset of instability assumes the liquid to be equipotential and interprets those configurations as local minimizers of the energy consisting of the sum of the surface energy and the electrostatic energy. Here we show that, surprisingly, this classical geometric variational model is mathematically ill-posed irrespective of the degree to which the liquid is electrified. Specifically, we demonstrate that an isolated spherical droplet is never a local minimizer, no matter how small is the total charge on the droplet, as the energy can always be lowered by a smooth, arbitrarily small distortion of the droplet's surface. This is in sharp contrast to the experimental observations that a critical amount of charge is needed in order to destabilize a spherical droplet. We discuss several possible regularization mechanisms for the considered free boundary problem and argue that well-posedness can be restored by the inclusion of the entropic effects resulting in finite screening of free charges.

On well-posedness of variational models of charged drops

PubMed Central

Novaga, Matteo

2016-01-01

Electrified liquids are well known to be prone to a variety of interfacial instabilities that result in the onset of apparent interfacial singularities and liquid fragmentation. In the case of electrically conducting liquids, one of the basic models describing the equilibrium interfacial configurations and the onset of instability assumes the liquid to be equipotential and interprets those configurations as local minimizers of the energy consisting of the sum of the surface energy and the electrostatic energy. Here we show that, surprisingly, this classical geometric variational model is mathematically ill-posed irrespective of the degree to which the liquid is electrified. Specifically, we demonstrate that an isolated spherical droplet is never a local minimizer, no matter how small is the total charge on the droplet, as the energy can always be lowered by a smooth, arbitrarily small distortion of the droplet's surface. This is in sharp contrast to the experimental observations that a critical amount of charge is needed in order to destabilize a spherical droplet. We discuss several possible regularization mechanisms for the considered free boundary problem and argue that well-posedness can be restored by the inclusion of the entropic effects resulting in finite screening of free charges. PMID:27118921

CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Surface diffusion of Si, Ge and C adatoms on Si (001) substrate studied by the molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Chen, Zhi-Hui; Yu, Zhong-Yuan; Lu, Peng-Fei; Liu, Yu-Min

2009-10-01

Depositions of Si, Ge and C atoms onto a preliminary Si (001) substrate at different temperatures are investigated by using the molecular dynamics method. The mechanism of atomic self-assembling occurring locally on the flat terraces between steps is suggested. Diffusion and arrangement patterns of adatoms at different temperatures are observed. At 900 K, the deposited atoms are more likely to form dimers in the perpendicular [110] direction due to the more favourable movement along the perpendicular [110] direction. C adatoms are more likely to break or reconstruct the dimers on the substrate surface and have larger diffusion distances than Ge and Si adatoms. Exchange between C adatoms and substrate atoms are obvious and the epitaxial thickness is small. Total potential energies of adatoms and substrate atoms involved in the simulation cell are computed. When a newly arrived adatom reaches the stable position, the potential energy of the system will decrease and the curves turns into a ladder-like shape. It is found that C adatoms can lead to more reduction of the system energy and the potential energy of the system will increase as temperature increases.

Preannealing, Annealing Atmosphere, and Surface-Energy-Induced Selective Growth in 0.1 Pct Mn-Added 3 Pct Si-Fe Alloy Containing 95 ppm Sulfur

NASA Astrophysics Data System (ADS)

Jung, Y. C.; Lee, J. K.; Kim, K. T.; Heo, N. H.

2009-05-01

The total number of {110} grains after final annealing increased with preannealing and was greater in a hydrogen atmosphere than under a high vacuum. Magnetic induction decreased with increasing total number of the {110} grains. This is attributed to the increase in {110} grain size, the decrease in a range for the selective growth of {100} or {111} grains, and thus the increase in number of {110} grains that show a deviation angle between the < 001rangle crystal and the rolling directions.

Hydrophobizing coatings for cultural heritage. A detailed study of resin/stone surface interaction

NASA Astrophysics Data System (ADS)

Fermo, P.; Cappelletti, G.; Cozzi, N.; Padeletti, G.; Kaciulis, S.; Brucale, M.; Merlini, M.

2014-07-01

Conservation of historical buildings is an important issue and the environmental conditions seriously affect the monument's stones. The protection of cultural heritage buildings and monuments by surface treatment with polymers is a common practice due to their ability to form a protective layer on the monument's surface as well as to control the transport of different fluids from the surface to the monument's interior. In this work, three different substrates were used: Carrara marble, Botticino limestone, and Angera stone. A commercially available Si-based resin (Alpha®SI30) was used as protective agent to improve the hydrophobicity features of the different tested materials. The surface properties of the coating and the relative interaction with the adopted stones were studied using different techniques such as contact angle measurements, electron microscope coupled with an energy dispersive spectrometer, X-ray photoelectron spectroscopy, atomic force microscopy, and attenuated total reflection infrared spectroscopy.

The possibility of using platinum foils with a rippled surface as diffraction gratings

NASA Astrophysics Data System (ADS)

Korsukov, V. E.; Ankudinov, A. V.; Butenko, P. N.; Knyazev, S. A.; Korsukova, M. M.; Obidov, B. A.; Shcherbakov, I. P.

2014-09-01

The atomic structure and surface relief of thin cold-rolled platinum foils upon recrystallization annealing and loading under ultrahigh vacuum conditions have been studied by low energy electron diffraction (LEED), atomic force microscopy (AFM), and scanning tunneling microscopy (STM). The surface of samples upon high-temperature annealing and subsequent uniaxial extension of recrystallized Pt foils represents a fractal structure of unidirectional ripples on various spatial scales. The total fractal dimension of this surface is D GW = 2.3, while the fractal dimensions along and across ripples are D ‖ ≈ 1 and D ⊥ ≈ 1.3, respectively. The optical spectra of a halogen lamp and a PRK-2 mercury lamp were recorded using these rippled Pt foils as reflection diffraction gratings. It is shown that Pt foils with this surface relief can be used as reflection diffraction gratings for electromagnetic radiation in a broad spectral range.

An ab initio cluster study of the chemisorption of atomic cesium and hydrogen on reconstructed surfaces of gallium rich gallium arsenide

NASA Astrophysics Data System (ADS)

Schailey, Ronald

1999-11-01

Chemisorption properties of cesium and hydrogen atoms on the Ga-rich GaAs (100) (2 x 1), (2 x 2), and β(4 x 2) surfaces are investigated using ab initio self-consistent restricted open shell Hartree-Fock (ROHF) total energy calculations with Hay- Wadt effective core potentials. The effects of electron correlation have been included using many-body perturbation theory through second order, with the exception of β(4 x 2) symmetry due to computational limitations. The semiconductor surface is modeled by finite sized hydrogen saturated clusters. The effects of surface relaxation and reconstruction have been investigated in detail. Results are given for the energetics of chemisorption, charge population analysis, HOMO-LUMO gaps, and consequent possibilities of metallization for atomic cesium adsorption. For the chemisorption of atomic hydrogen, the experimentally verified mechanism of surface dimer bond breaking is investigated in detail.

The Effect of Nylon and Polyester Peel Ply Surface Preparation on the Bond Quality of Composite Laminates

NASA Astrophysics Data System (ADS)

Moench, Molly K.

The preparation of the surfaces to be bonded is critical to the success of composite bonds. Peel ply surface preparation is attractive from a manufacturing and quality assurance standpoint, but is a well known example of the extremely system-specific nature of composite bonds. This study examined the role of the surface energy, morphology, and chemistry left by peel ply removal in resulting bond quality. It also evaluated the use of contact angle surface energy measurement techniques for predicting the resulting bond quality of a prepared surface. The surfaces created by preparing three aerospace fiber-reinforced composite prepregs were compared when prepared with a nylon vs a polyester peel ply. The prepared surfaces were characterized with contact angle measurements with multiple fluids, scanning electron microscopy (SEM), and x-ray electron spectroscopy. The laminates were bonded with aerospace grade film adhesives. Bond quality was assessed via double cantilever beam testing followed by optical and scanning electron microscopy of the fracture surfaces.The division was clear between strong bonds (GIC of 600- 1000J/m2 and failure in cohesion) and weak bonds (GIC of 80-400J/m2 and failure in adhesion). All prepared laminates showed the imprint of the peel ply texture and evidence of peel ply remnants after fabric removal, either through SEM or XPS. Within an adhesive system, large amounts of SEM-visible peel ply material transfer correlated with poor bond quality and cleaner surfaces with higher bond quality. The both sides of failed weak bonds showed evidence of peel ply remnants under XPS, showing that at least some failure is occurring through the remnants. The choice of adhesive was found to be significant. AF 555 adhesive was more tolerant of peel ply contamination than MB 1515-3. Although the bond quality results varied substantially between tested combinations, the total surface energies of all prepared surfaces were very similar. Single fluid contact angle measurements/water break tests were therefore not predictive of bond quality, and are recommended against. The multiple fluids used allowed the construction of wettability envelopes, a more detailed look at the surface energy profile. The envelopes of nylon and polyester prepared systems were noticeably different, but while potentially useful for detecting changes or errors in surface preparation of known systems, they were not valid for predicting bond quality in new systems. Ultimately, it was determined that wetting is a necessary but not sufficient condition for bonding.

SeO2 adsorption on CaO surface: DFT and experimental study on the adsorption of multiple SeO2 molecules

NASA Astrophysics Data System (ADS)

Fan, Yaming; Zhuo, Yuqun; Li, Liangliang

2017-10-01

SeO2 adsorption mechanisms on CaO surface were firstly investigated by both density functional theory (DFT) calculations and adsorption experiments. Adsorption of multiple SeO2 on the CaO (001) surface was investigated using slab model. Based on the results of adsorption energy and surface property, a double-layer adsorption mechanisms were proposed. In experiments, the SeO2 adsorption products were prepared in a U-shaped quartz reactor at 200 °C. The surface morphology was investigated by field emission scanning electron microscopy (FE-SEM). The superficial and total SeO2 mass fractions were measured by X-ray photoelectron spectroscopy (XPS) and inductively coupled plasma atomic emission spectroscopy (ICP-AES), respectively. The surface valence state and bulk structure are determined by XPS and X-Ray Diffraction (XRD). The experimental results are in good agreement with the DFT results. In conclusion, the fundamental SeO2 chemisorption mechanisms on CaO surface were suggested.

Active Free Surface Density Maps

NASA Astrophysics Data System (ADS)

Çelen, S.

2016-10-01

Percolation problems were occupied to many physical problems after their establishment in 1957 by Broadbent and Hammersley. They can be used to solve complex systems such as bone remodeling. Volume fraction method was adopted to set some algorithms in the literature. However, different rate of osteoporosis could be observed for different microstructures which have the same mass density, mechanical stimuli, hormonal stimuli and nutrition. Thus it was emphasized that the bone might have identical porosity with different specific surfaces. Active free surface density of bone refers the used total area for its effective free surface. The purpose of this manuscript is to consolidate a mathematical approach which can be called as “active free surface density maps” for different surface patterns and derive their formulations. Active free surface density ratios were calculated for different Archimedean lattice models according to Helmholtz free energy and they were compared with their site and bond percolation thresholds from the background studies to derive their potential probability for bone remodeling.

Forced Spreading of Aqueous Solutions on Zwitterionic Sulfobetaine Surfaces for Rapid Evaporation and Solute Separation.

PubMed

Wu, Cyuan-Jhang; Singh, Vickramjeet; Sheng, Yu-Jane; Tsao, Heng-Kwong

2017-08-01

Solute separation of aqueous mixtures is mainly dominated by water vaporization. The evaporation rate of an aqueous drop grows with increasing the liquid-gas interfacial area. The spontaneous spreading behavior of a water droplet on a total wetting surface provides huge liquid-gas interfacial area per unit volume; however, it is halted by the self-pinning phenomenon upon addition of nonvolatile solutes. In this work, it is shown that the solute-induced self-pinning can be overcome by gravity, leading to anisotropic spreading much faster than isotropic spreading. The evaporation rate of anisotropic spreading on a zwitterionic sulfobetaine surface is 25 times larger as that on a poly(methyl methacrylate) surface. Dramatic enhancement of evaporation is demonstrated by simultaneous formation of fog atop liquid film. During anisotropic spreading, the solutes are quickly precipitated out within 30 s, showing the rapid solute-water separation. After repeated spreading process for the dye-containing solution, the mean concentration of the collection is doubled, revealing the concentration efficiency as high as 100%. Gravity-enhanced spreading on total wetting surfaces at room temperature is easy to scale-up with less energy consumption, and thus it has great potentials for the applications of solute separation and concentration.

Characteristics of Eurasian snowmelt and its impacts on the land surface and surface climate

NASA Astrophysics Data System (ADS)

Ye, Kunhui; Lau, Ngar-Cheung

2018-03-01

The local hydrological and climatic impacts of Eurasian snowmelt are studied using advanced land surface and atmospheric data. It is found that intense melting of snow is located at mid-high latitudes in April and May. Snowmelt plays an important role in determining the seasonal cycles of surface runoff and soil moisture (SM). Specifically, melting is accompanied by sharp responses in surface runoff and surface SM while the impacts are delayed for deeper-layer of soil. This is particularly significant in the western sector of Eurasia. On interannual timescales, the responses of various surface parameters to snowmelt in the same month are rather significant. However, the persistence of surface SM anomalies is weak due to the strong soil evaporation anomalies and surplus of surface energy for evaporation. Strong impacts on the sensible heat flux, planetary boundary layer height and precipitation in the next month following the melting of snow are identified in west Russia and Siberia. Downward propagation of surface SM anomalies is observed and a positive evaporation-convection feedback is identified in west Russia. However, the subsequent impacts on the local convective precipitation in late spring-summer and its contribution to the total precipitation are seemingly weak. The atmospheric water vapor convergence has strong control over the total precipitation anomalies. Overall, snowmelt-produced SM anomalies are not found to significantly impact the late spring-summer local climate anomalies in Northern Eurasia. Therefore, the delayed remote-responses of atmospheric circulation and climate to the melting of Eurasian snow may be only possible near the melting period.

Spin-symmetry conversion and internal rotation in high J molecular systems

NASA Astrophysics Data System (ADS)

Mitchell, Justin; Harter, William

2006-05-01

Dynamics and spectra of molecules with internal rotation or rovibrational coupling is approximately modeled by rigid or semi-rigid rotors with attached gyroscopes. Using Rotational Energy (RE)^1 surfaces, high resolution molecular spectra for high angular momentum show two distinct but related phenomena; spin-symmetry conversion and internal rotation. For both cases the high total angular momentum allows for transitions that would otherwise be forbidden. Molecular body-frame J-localization effects associated with tight energy level-clusters dominate the rovibronic spectra of high symmetry molecules, particularly spherical tops at J>10. ^2 The effects include large and widespread spin-symmetry mixing contrary to conventional wisdom^3 about weak nuclear moments. Such effects are discussed showing how RE surface plots may predict them even at low J. Classical dynamics of axially constrained rotors are approximated by intersecting rotational-energy-surfaces (RES) that have (J-S).B.(J-S) forms in the limit of constraints that do no work. Semi-classical eigensolutions are compared to those found by direct diagonalization. ^1 W.G Hater, in Handbook of Atomic, Molecular and Optical Physics, edited by G.W.F Drake (Springer, Germany 2006) ^2 W. G. Harter, Phys. Rev. A24,192-262(1981). ^3 G. Herzberg, Infrared and Raman Spectra (VanNostrand 1945) pp. 458,463.

Drug-polymer interactions at water-crystal interfaces and implications for crystallization inhibition: molecular dynamics simulations of amphiphilic block copolymer interactions with tolazamide crystals.

PubMed

Gao, Yi; Olsen, Kenneth W

2015-07-01

A diblock copolymer, poly(ethylene glycol)-block-poly(lactic acid) (PEG-b-PLA), modulates the crystal growth of tolazamide (TLZ), resulting in a crystal morphology change from needles to plates in aqueous media. To understand this crystal surface drug-polymer interaction, we conducted molecular dynamics simulations on crystal surfaces of TLZ in water containing PEG-b-PLA. A 130-ns simulation of the polymer in a large water box was run before initiating 50 ns simulations with each of the crystal surfaces. The simulations demonstrated differentiated drug-polymer interactions that are consistent with experimental studies. Interaction of PEG-b-PLA with the (001) face occurred more rapidly (≤10 ns) and strongly (total interaction energy of -121.1 kJ/mol/monomer) than that with the (010) face (∼35 ns, -85.4 kJ/mol/monomer). There was little interaction with the (100) face. Hydrophobic and van der Waals (VDW) interactions were the dominant forces, accounting for more than 90% of total interaction energies. It suggests that polymers capable of forming strong hydrophobic and VDW interactions might be more effective in inhibiting crystallization of poorly water-soluble and hydrophobic drugs in aqueous media (such as gastrointestinal fluid) than those with hydrogen-bonding capacities. Such in-depth analysis and understanding facilitate the rational selection of polymers in designing supersaturation-based enabling formulations. © 2015 Wiley Periodicals, Inc. and the American Pharmacists Association.

Fluid dynamics of liquids on Titans surface

NASA Astrophysics Data System (ADS)

Ori, Gian Gabriele; Marinangeli, Lucia; Baliva, Antonio; Bressan, Mario; Strom, Robert G.

1998-10-01

On the surface of Titan liquids can be present in three types of environments : (i) oceans, (ii) seas and lakes, and (iii) fluvial channels. The liquid in these environments will be affected by several types of motion: progressive (tidal) waves, wind-generated waves and unidirectional currents. The physical parameters of the liquid on Titans surface can be reconstructed using the Peng-Robinson equation of state. The total energy of the waves, both tidal and wind, depends on the gravity and liquid density ; both values are lower on Titan than on Earth. Thus, the same total energy will produce larger waves on Titan. This is also valid also for the progressive waves, as it is confirmed by the physical relationship between horizontal velocity, wave amplitude, and depth of the liquid. Wind-driven waves also will tend to be larger, because the viscosity of the liquid (which is lower on Titan) controls the deformation of the liquid under shear stress. Wind-generated waves would be rather large, but the dimension of the liquid basin limits the size of the waves ; in small lakes or seas the wave power cannot reach large values. Unidirectional currents are also affected by the liquid properties. Both the relations from driving and resting forces and the Reynolds number suggests that the flows exhibit a large erosional capacity and that, theoretically, a true fluvial network could be formed. However, caution should be exercised, because the cohesion of the sedimentary interface can armour bottom and induce laterally extensive, unchanelled sheet flows with small erosional capacity.

Ab initio calculation of transport properties between PbSe quantum dots facets with iodide ligands

NASA Astrophysics Data System (ADS)

Wang, B.; Patterson, R.; Chen, W.; Zhang, Z.; Yang, J.; Huang, S.; Shrestha, S.; Conibeer, G.

2018-01-01

The transport properties between Lead Selenide (PbSe) quantum dots decorated with iodide ligands has been studied using density functional theory (DFT). Quantum conductance at each selected energy levels has been calculated along with total density of states and projected density of states. The DFT calculation is carried on using a grid-based planar augmented wave (GPAW) code incorporated with the linear combination of atomic orbital (LCAO) mode and Perdew Burke Ernzerhof (PBE) exchange-correlation functional. Three iodide ligand attached low index facets including (001), (011), (111) are investigated in this work. P-orbital of iodide ligand majorly contributes to density of state (DOS) at near top valence band resulting a significant quantum conductance, whereas DOS of Pb p-orbital shows minor influence. Various values of quantum conductance observed along different planes are possibly reasoned from a combined effect electrical field over topmost surface and total distance between adjacent facets. Ligands attached to (001) and (011) planes possess similar bond length whereas it is significantly shortened in (111) plane, whereas transport between (011) has an overall low value due to newly formed electric field. On the other hand, (111) plane with a net surface dipole perpendicular to surface layers leading to stronger electron coupling suggests an apparent increase of transport probability. Apart from previously mentioned, the maximum transport energy levels located several eVs (1 2 eVs) from the edge of valence band top.

A Density Functional Study of Atomic Hydrogen and Oxygen Chemisorptions on the (0001) Surface of Double Hexagonal Close Packed Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Atta-Fynn, Raymond; Ray, Asok

2008-03-01

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorptions on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals (FLAPW+lo) method. The three-fold hollow hcp site was found to be the most stable site for H adsorption, while the two-fold bridge adsorption site was found to be the most stable site for O adsorption. Chemisorption energies and adsorption geometries for different adsorption sites will be discussed. The change in work functions, magnetic moments, partial charges inside muffin-tins, difference charge density distributions and density of states for the bare Am slab and the Am slab after adsorption of the adatom will be discussed. The implications of chemisorption on Am 5f electron localization-delocalization will also be discussed.

ELM induced divertor heat loads on TCV

NASA Astrophysics Data System (ADS)

Marki, J.; Pitts, R. A.; Horacek, J.; Tskhakaya, D.; TCV Team

2009-06-01

Results are presented for heat loads at the TCV outer divertor target during ELMing H-mode using a fast IR camera. Benefitting from a recent surface cleaning of the entire first wall graphite armour, a comparison of the transient thermal response of freshly cleaned and untreated tile surfaces (coated with thick co-deposited layers) has been performed. The latter routinely exhibit temperature transients exceeding those of the clean ones by a factor ˜3, even if co-deposition throughout the first days of operation following the cleaning process leads to the steady regrowth of thin layers. Filaments are occasionally observed during the ELM heat flux rise phase, showing a spatial structure consistent with energy release at discrete toroidal locations in the outer midplane vicinity and with individual filaments carrying ˜1% of the total ELM energy. The temporal waveform of the ELM heat load is found to be in good agreement with the collisionless free streaming particle model.

Surface Coverage and Metallicity of ZnO Surfaces from First-Principles Calculations

NASA Astrophysics Data System (ADS)

Zhang, Xiao; Schleife, Andre; The Schleife research Group Team

Zinc oxide (ZnO) surfaces are widely used in different applications such as catalysis, biosensing, and solar cells. These surfaces are, in many cases, chemically terminated by hydroxyl groups. In experiment, a transition of the ZnO surface electronic properties from semiconducting to metallic was reported upon increasing the hydroxyl coverage to more than approximately 80 %. The reason for this transition is not well understood yet. We report on first-principles calculations based on density functional theory for the ZnO [ 10 1 0 ] surface, taking different amounts of hydroxyl coverage into account. We calculated band structures for fully relaxed configurations and verified the existence of this transition. However, we only find the fully covered surface to be metallic. We thus explore the possibility for clustering of the surface-terminating hydroxyl groups based on total-energy calculations. We also found that the valence band maximum consists of oxygen p states from both the surface hydroxyl groups and the surface oxygen atoms of the material. The main contribution to the metallicity is found to be from the hydroxyl groups.

Li 2S Film Formation on Lithium Anode Surface of Li–S batteries

DOE PAGES

Liu, Zhixiao; Bertolini, Samuel; Balbuena, Perla B.; ...

2016-02-02

The precipitation of lithium sulfide (Li 2S) on the Li metal anode surface adversely impacts the performance of lithium–sulfur (Li–S) batteries. In this work, a first-principles approach including density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations is employed to theoretically elucidate the Li 2S/Li metal surface interactions and the nucleation and growth of a Li 2S film on the anode surface due to long-chain polysulfide decomposition during battery operation. DFT analyses of the energetic properties and electronic structures demonstrate that a single molecule adsorption on Li surface releases energy forming chemical bonds between the S atoms andmore » Li atoms from the anode surface. Reaction pathways of the Li 2S film formation on Li metal surfaces are investigated based on DFT calculations. It is found that a distorted Li 2S (111) plane forms on a Li(110) surface and a perfect Li 2S (111) plane forms on a Li(111) surface. The total energy of the system decreases along the reaction pathway; hence Li 2S film formation on the Li anode surface is thermodynamically favorable. Finally, the calculated difference charge density of the Li 2S film/Li surface suggests that the precipitated film would interact with the Li anode via strong chemical bonds. AIMD simulations reveal the role of the anode surface structure and the origin of the Li 2S formation via decomposition of Li 2S 8 polysulfide species formed at the cathode side and dissolved in the electrolyte medium in which they travel to the anode side during battery cycling.« less

Li 2S Film Formation on Lithium Anode Surface of Li–S batteries

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

Liu, Zhixiao; Bertolini, Samuel; Balbuena, Perla B.

The precipitation of lithium sulfide (Li 2S) on the Li metal anode surface adversely impacts the performance of lithium–sulfur (Li–S) batteries. In this work, a first-principles approach including density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations is employed to theoretically elucidate the Li 2S/Li metal surface interactions and the nucleation and growth of a Li 2S film on the anode surface due to long-chain polysulfide decomposition during battery operation. DFT analyses of the energetic properties and electronic structures demonstrate that a single molecule adsorption on Li surface releases energy forming chemical bonds between the S atoms andmore » Li atoms from the anode surface. Reaction pathways of the Li 2S film formation on Li metal surfaces are investigated based on DFT calculations. It is found that a distorted Li 2S (111) plane forms on a Li(110) surface and a perfect Li 2S (111) plane forms on a Li(111) surface. The total energy of the system decreases along the reaction pathway; hence Li 2S film formation on the Li anode surface is thermodynamically favorable. Finally, the calculated difference charge density of the Li 2S film/Li surface suggests that the precipitated film would interact with the Li anode via strong chemical bonds. AIMD simulations reveal the role of the anode surface structure and the origin of the Li 2S formation via decomposition of Li 2S 8 polysulfide species formed at the cathode side and dissolved in the electrolyte medium in which they travel to the anode side during battery cycling.« less

Li2S Film Formation on Lithium Anode Surface of Li-S batteries.

PubMed

Liu, Zhixiao; Bertolini, Samuel; Balbuena, Perla B; Mukherjee, Partha P

2016-02-01

The precipitation of lithium sulfide (Li2S) on the Li metal anode surface adversely impacts the performance of lithium-sulfur (Li-S) batteries. In this study, a first-principles approach including density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations is employed to theoretically elucidate the Li2S/Li metal surface interactions and the nucleation and growth of a Li2S film on the anode surface due to long-chain polysulfide decomposition during battery operation. DFT analyses of the energetic properties and electronic structures demonstrate that a single molecule adsorption on Li surface releases energy forming chemical bonds between the S atoms and Li atoms from the anode surface. Reaction pathways of the Li2S film formation on Li metal surfaces are investigated based on DFT calculations. It is found that a distorted Li2S (111) plane forms on a Li(110) surface and a perfect Li2S (111) plane forms on a Li(111) surface. The total energy of the system decreases along the reaction pathway; hence Li2S film formation on the Li anode surface is thermodynamically favorable. The calculated difference charge density of the Li2S film/Li surface suggests that the precipitated film would interact with the Li anode via strong chemical bonds. AIMD simulations reveal the role of the anode surface structure and the origin of the Li2S formation via decomposition of Li2S8 polysulfide species formed at the cathode side and dissolved in the electrolyte medium in which they travel to the anode side during battery cycling.

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

DOE PAGES

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

2017-06-21

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

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

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

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

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

A study of the solar wind angular momentum including proton thermal anisotropy. Ph.D. Thesis - Catholic Univ. of Am., 1973

NASA Technical Reports Server (NTRS)

Acuna, M. H.

1974-01-01

The solution to the steady state magnetohydrodynamic equations governing the supersonic expansion of the solar corona into interplanetary space is obtained for various assumptions regarding the form in which proton thermal energy is carried away from the sun. The one-fluid, inviscid, formulation of the MHD equations is considered assuming that thermal energy is carried away by conduction from a heat source located at the base of the corona. Angular motion of the solar wind led to the existence of three critical points through which the numerical solutions must pass to extend from the sun's surface to large heliocentric distances. The results show that the amount of magnetic field energy converted into kinetic energy in the solar wind is only a small fraction of the total expansion energy flux and has little effect upon the final radial expansion velocity.

Density of Electronic States in the Conduction Band of Ultrathin Films of Naphthalenedicarboxylic Anhydride and Naphthalenetetracarboxylic Dianhydride on the Surface of Oxidized Silicon

NASA Astrophysics Data System (ADS)

Komolov, A. S.; Lazneva, E. F.; Gerasimova, N. B.; Panina, Yu. A.; Baramygin, A. V.; Zashikhin, G. D.; Pshenichnyuk, S. A.

2018-04-01

The results of examination of the electronic structure of the conduction band of naphthalenedicarboxylic anhydride (NDCA) films in the process of their deposition on the surface of oxidized silicon are presented. These results were obtained using total current spectroscopy (TCS) in the energy range from 5 to 20 eV above the Fermi level. The energy position of the primary maxima of the density of unoccupied states (DOUS) of an NDCA film was determined based on the experimental TCS data and calculated data and compared with the position of the DOUS maxima of a naphthalenetetracarboxylic dianhydride (NTCDA) film. The theoretical analysis involved calculating the energies and the spatial distribution of orbitals of the molecules under study at the B3LYP/6-31G(d) DFT (density functional theory) level and correcting the obtained energies in accordance with the procedure that was proven effective in earlier studies of the conduction band of films of small conjugated organic molecules. It was found that the DOUS maxima of the NTCDA film in the studied energy interval from 5 to 20 eV above the Fermi level are shifted toward lower electron energies by 1-2 eV relative to the corresponding DOUS maxima of the NDCA film Subdivision of the Ufa Federal Research Centre of the.

Interpreting contact angle results under air, water and oil for the same surfaces

NASA Astrophysics Data System (ADS)

Ozkan, Orkun; Yildirim Erbil, H.

2017-06-01

Under-water and under-oil superhydropobicity and superhydrophilicity have gained significant attention over the last few years. In this study, contact angles on five flat surfaces (polypropylene, poly(methyl methacrylate), polycarbonate, TEFLON-FEP and glass slide) were measured in water drop-in-air, air bubble-under-water, oil drop-in-air, air bubble-under-oil, oil drop-under-water and water drop-under-oil conditions. Heptane, octane, nonane, decane, dodecane, and hexadecane hydrocarbons were used as oils. Immiscible water/oil pairs were previously mutually saturated to provide thermodynamical equilibrium conditions and their surface and interfacial tensions were determined experimentally. These pairs were used in the two-liquid contact angle measurements. Surface free energies of the solid surfaces in air were determined independently by using the van Oss-Good method, using the contact angle results of pure water, ethylene glycol, formamide, methylene iodide and α-bromonaphalene. In addition, Zisman’s ‘critical surface tension’ values were also determined for comparison. In theory, the summation of contact angle results in a complementary case would give a total of 180° for ideal surfaces. However, it was determined that there are large deviations from this rule in practical cases and these deviations depend on surface free energies of solids. Three complementary cases of (water-in-air with air bubble-under-water); (oil-in-air with air bubble-under-oil); and (oil-under-water with water-under-oil) were investigated in particular to determine the deviations from ideality. A novel approach, named ‘complementary hysteresis’ [γ WA(cosθ 1  -  cosθ 2) and γ OW(cosθ 6  -  cosθ 5)] was developed where γ WA and γ OW represent the interfacial tensions of water/air and oil/water, and θ 1, θ 2, θ 5, and θ 6 were the contact angles of water/air, air bubble/water, oil/water and water/oil respectively. It was experimentally determined that complementary hysteresis varies almost linearly with the surface free energy of the flat solid samples. This is the first report showing the relation of the surface free energy of a solid which is determined under-air with the contact angles obtained on the same solid in different three-phase systems.

Correlation study of sodium-atom chemisorption on the GaAs(110) surface

NASA Astrophysics Data System (ADS)

Song, K. M.; Khan, D. C.; Ray, A. K.

1994-01-01

Different possible adsorption sites of sodium atoms on a gallium arsenide surface have been investigated using ab initio self-consistent unrestricted Hartree-Fock total-energy cluster calculations with Hay-Wadt effective core potentials. The effects of electron correlation have been included by invoking the concepts of many-body perturbation theory and are found to be highly significant. We find that the Na-atom adsorption at a site modeled with an NaGa5As4H12 cluster is most favored energetically followed by Na adsorption at the site modeled with the NaGa4As5H12 cluster. The effects of charge transfer from Na to the GaAs surface as also possibilities of metallization are also analyzed and discussed.

Tailoring graphene-based electrodes from semiconducting to metallic to increase the energy density in supercapacitors

NASA Astrophysics Data System (ADS)

Vatamanu, Jenel; Ni, Xiaojuan; Liu, Feng; Bedrov, Dmitry

2015-11-01

The semiconducting character of graphene and some carbon-based electrodes can lead to noticeably lower total capacitances and stored energy densities in electric double layer (EDL) capacitors. This paper discusses the chemical and electronic structure modifications that enhance the available energy bands, density of states and quantum capacitance of graphene substrates near the Fermi level, therefore restoring the conducting character of these materials. The doping of graphene with p or n dopants, such as boron and nitrogen atoms, or the introduction of vacancy defects that introduce zigzag edges, can significantly increase the quantum capacitance within the potential range of interest for the energy storage applications by either shifting the Dirac point away from the Fermi level or by eliminating the Dirac point. We show that a combination of doping and vacancies at realistic concentrations is sufficient to increase the capacitance of a graphene-based electrode to within 1 μF cm-2 from that of a metallic surface. Using a combination of ab initio calculations and classical molecular dynamics simulations we estimate how the changes in the quantum capacitance of these electrode materials affect the total capacitance stored by the open structure EDL capacitors containing room temperature ionic liquid electrolytes.

Low voltage operation of plasma focus.

PubMed

Shukla, Rohit; Sharma, S K; Banerjee, P; Das, R; Deb, P; Prabahar, T; Das, B K; Adhikary, B; Shyam, A

2010-08-01

Plasma foci of compact sizes and operating with low energies (from tens of joules to few hundred joules) have found application in recent years and have attracted plasma-physics scientists and engineers for research in this direction. We are presenting a low energy and miniature plasma focus which operates from a capacitor bank of 8.4 muF capacity, charged at 4.2-4.3 kV and delivering approximately 52 kA peak current at approximately 60 nH calculated circuit inductance. The total circuit inductance includes the plasma focus inductance. The reported plasma focus operates at the lowest voltage among all reported plasma foci so far. Moreover the cost of capacitor bank used for plasma focus is nearly 20 U.S. dollars making it very cheap. At low voltage operation of plasma focus, the initial breakdown mechanism becomes important for operation of plasma focus. The quartz glass tube is used as insulator and breakdown initiation is done on its surface. The total energy of the plasma focus is approximately 75 J. The plasma focus system is made compact and the switching of capacitor bank energy is done by manual operating switch. The focus is operated with hydrogen and deuterium filled at 1-2 mbar.

Observing and Modeling Earth's Energy Flows

NASA Astrophysics Data System (ADS)

Stevens, Bjorn; Schwartz, Stephen E.

2012-07-01

This article reviews, from the authors' perspective, progress in observing and modeling energy flows in Earth's climate system. Emphasis is placed on the state of understanding of Earth's energy flows and their susceptibility to perturbations, with particular emphasis on the roles of clouds and aerosols. More accurate measurements of the total solar irradiance and the rate of change of ocean enthalpy help constrain individual components of the energy budget at the top of the atmosphere to within ±2 W m-2. The measurements demonstrate that Earth reflects substantially less solar radiation and emits more terrestrial radiation than was believed even a decade ago. Active remote sensing is helping to constrain the surface energy budget, but new estimates of downwelling surface irradiance that benefit from such methods are proving difficult to reconcile with existing precipitation climatologies. Overall, the energy budget at the surface is much more uncertain than at the top of the atmosphere. A decade of high-precision measurements of the energy budget at the top of the atmosphere is providing new opportunities to track Earth's energy flows on timescales ranging from days to years, and at very high spatial resolution. The measurements show that the principal limitation in the estimate of secular trends now lies in the natural variability of the Earth system itself. The forcing-feedback-response framework, which has developed to understand how changes in Earth's energy flows affect surface temperature, is reviewed in light of recent work that shows fast responses (adjustments) of the system are central to the definition of the effective forcing that results from a change in atmospheric composition. In many cases, the adjustment, rather than the characterization of the compositional perturbation (associated, for instance, with changing greenhouse gas concentrations, or aerosol burdens), limits accurate determination of the radiative forcing. Changes in clouds contribute importantly to this adjustment and thus contribute both to uncertainty in estimates of radiative forcing and to uncertainty in the response. Models are indispensable to calculation of the adjustment of the system to a compositional change but are known to be flawed in their representation of clouds. Advances in tracking Earth's energy flows and compositional changes on daily through decadal timescales are shown to provide both a critical and constructive framework for advancing model development and evaluation.

DFT study of gases adsorption on sharp tip nano-catalysts surface for green fertilizer synthesis

NASA Astrophysics Data System (ADS)

Yahya, Noorhana; Irfan, Muhammad; Shafie, Afza; Soleimani, Hassan; Alqasem, Bilal; Rehman, Zia Ur; Qureshi, Saima

2016-11-01

The energy minimization and spin modifications of sorbates with sorbents in magnetic induction method (MIM) play a vital role in yield of fertilizer. Hence, in this article the focus of study is the interaction of sorbates/reactants (H2, N2 and CO2) in term of average total adsorption energies, average isosteric heats of adsorption energies, magnetic moments, band gaps energies and spin modifications over identical cone tips nanocatalyst (sorbents) of Fe2O3, Fe3O4 (magnetic), CuO and Al2O3 (non-magnetic) for green nano-fertilizer synthesis. Study of adsorption energy, band structures and density of states of reactants with sorbents are purely classical and quantum mechanical based concepts that are vividly illustrated and supported by ADSORPTION LOCATOR and Cambridge Seriel Total Energy Package (CASTEP) modules following classical and first principle DFT simulation study respectively. Maximum values of total average energies, total average adsorption energies and average adsorption energies of H2, N2 and CO2 molecules are reported as -14.688 kcal/mol, -13.444 kcal/mol, -3.130 kcal/mol, - kcal/mol and -6.348 kcal/mol over Al2O3 cone tips respectively and minimum over magnetic cone tips. Whereas, the maximum and average minimum values of average isosteric heats of adsorption energies of H2, N2 and CO2 molecules are figured out to be 3.081 kcal/mol, 4.842 kcal/mol and 6.848 kcal/mol, 0.988 kcal/mol, 1.554 kcal/mol and 2.236 kcal/mol over aluminum oxide and Fe3O4 cone tips respectively. In addition to the adsorption of reactants over identical cone sorbents the maximum and minimum values of net spin, electrons and number of bands for magnetite and aluminum oxide cone structures are attributed to 82 and zero, 260 and 196, 206 and 118 for Fe3O4 and Al2O3 cones respectively. Maximum and least observed values of band gap energies are figured out to be 0.188 eV and 0.018 eV with Al2O3 and Fe3O4 cone structures respectively. Ultimately, with the adsorption of reactants an identical increment of 14 electrons each in up and down spins is resulted.

All silicon electrode photocapacitor for integrated energy storage and conversion.

PubMed

Cohn, Adam P; Erwin, William R; Share, Keith; Oakes, Landon; Westover, Andrew S; Carter, Rachel E; Bardhan, Rizia; Pint, Cary L

2015-04-08

We demonstrate a simple wafer-scale process by which an individual silicon wafer can be processed into a multifunctional platform where one side is adapted to replace platinum and enable triiodide reduction in a dye-sensitized solar cell and the other side provides on-board charge storage as an electrochemical supercapacitor. This builds upon electrochemical fabrication of dual-sided porous silicon and subsequent carbon surface passivation for silicon electrochemical stability. The utilization of this silicon multifunctional platform as a combined energy storage and conversion system yields a total device efficiency of 2.1%, where the high frequency discharge capability of the integrated supercapacitor gives promise for dynamic load-leveling operations to overcome current and voltage fluctuations during solar energy harvesting.

The homestake surface-underground scintillators: Initial results

NASA Technical Reports Server (NTRS)

Cherry, M. L.; Corbato, S.; Daily, T.; Fenyves, E. J.; Kieda, D.; Lande, K.; Lee, C. K.

1986-01-01

The first 70 tons of the 140-ton Large Area Scintillation Detector (LASD) have been operating since Jan. 1985 at a depth of 4850 ft. (4200 m.w.e.) in the Homestake Gold Mine, Lead, S.D. A total of 4 x 10(4) high-energy muons (E sub mu is approx. 2.7 TeV at the surface) have been detected. The remainder of the detector is scheduled to be in operation by the Fall of 1985. In addition, a surface air shower array is under construction. The first 27 surface counters, spaced out over an area of 270' x 500', began running in June, 1985. The LASD performance, the potential of the combined shower array and underground muon experiment for detecting point sources, and the initial results of a search for periodic emission from Cygnus X-3 are discussed.

Solid and liquid Equation of state for initially porous aluminum where specific heat is constant

NASA Astrophysics Data System (ADS)

Forbes, Jerry W.; Lemar, E. R.; Brown, Mary

2011-06-01

A porous solid's initial state is off the thermodynamic surface of the non-porous solid to start with but when pressure is high enough to cause total pore collapse or crush up, then the final states are on the condensed matter thermodynamic surfaces. The Hugoniot for the fully compacted solid is above the Principle Hugoniot with pressure, temperature and internal energy increased at a given v. There are a number of ways to define this hotter Hugoniot, which can be referenced to other thermodynamic paths on this thermodynamic surface. The choice here was to use the Vinet isotherm to define a consistent thermodynamic surface for the solid and melt phase of 6061 aluminum where specific heat is constant for the P-v-T space of interest. Analytical equations are developed for PH and TH.

Energy evolution mechanism in process of Sandstone failure and energy strength criterion

NASA Astrophysics Data System (ADS)

Wang, Yunfei; Cui, Fang

2018-07-01

To reveal the inherent relation between energy change and confining pressure during the process of sandstone damage, and its characteristics of energy storage and energy dissipation in different deformation stage. Obtaining the mechanical parameters by testing the Sandstone of two1 coal seam roof under uniaxial compression in Zhaogu coalmine, using Particle Flow Code (PFC) and fish program to get the meso-mechanical parameters, studying Sandstone energy evolution mechanism under different confining pressures, and deducing energy strength criterion based on energy principle of rock failure, some main researching results are reached as follows: with the increasing of confining pressure, the Sandstone yield stage and ductility increases, but brittleness decreases; Under higher confining pressure, the elastic strain energy of Sandstone before peak approximately keeps constant in a certain strain range, and rock absorbs all the energy which converts into surface energy required for internal damage development; Under lower confining pressure, Sandstone no longer absorbs energy with increasing strain after peak under lower confining pressure, while it sequentially absorbs energy under higher confining pressure; Under lower confining pressure, the energy Sandstone before peak absorbed mainly converts into elastic strain energy, while under higher confining pressure, dissipation energy significantly increases before peak, which indicates that the degree rock strength loss is higher under higher confining pressure; with the increasing of confining pressure, the limit of elastic strain energy increases and there exists a favourable linear variation relationship; At the peak point, the ratio of elastic strain energy to total energy of Sandstone nonlinearly decreases, while the ratio of dissipation energy to total energy nonlinearly increases with the increasing of confining pressure; According to energy evolution mechanism of rock failure, an energy strength criterion is derived. The criterion equation includes lithology constants and three principal stresses, and its physical meaning is clear. This criterion has an evident advantage than Hoek-Brown and Drucker-Prager criterion in calculation accuracy and can commendably describe rock failure characteristics.

Coupled three-layer model for turbulent flow over large-scale roughness: On the hydrodynamics of boulder-bed streams

NASA Astrophysics Data System (ADS)

Pan, Wen-hao; Liu, Shi-he; Huang, Li

2018-02-01

This study developed a three-layer velocity model for turbulent flow over large-scale roughness. Through theoretical analysis, this model coupled both surface and subsurface flow. Flume experiments with flat cobble bed were conducted to examine the theoretical model. Results show that both the turbulent flow field and the total flow characteristics are quite different from that in the low gradient flow over microscale roughness. The velocity profile in a shallow stream converges to the logarithmic law away from the bed, while inflecting over the roughness layer to the non-zero subsurface flow. The velocity fluctuations close to a cobble bed are different from that of a sand bed, and it indicates no sufficiently large peak velocity. The total flow energy loss deviates significantly from the 1/7 power law equation when the relative flow depth is shallow. Both the coupled model and experiments indicate non-negligible subsurface flow that accounts for a considerable proportion of the total flow. By including the subsurface flow, the coupled model is able to predict a wider range of velocity profiles and total flow energy loss coefficients when compared with existing equations.

Dynamic steady-state analysis of crack propagation in rubber-like solids using an extended finite element method

NASA Astrophysics Data System (ADS)

Kroon, Martin

2012-01-01

In the present study, a computational framework for studying high-speed crack growth in rubber-like solids under conditions of plane stress and steady-state is proposed. Effects of inertia, viscoelasticity and finite strains are included. The main purpose of the study is to examine the contribution of viscoelastic dissipation to the total work of fracture required to propagate a crack in a rubber-like solid. The computational framework builds upon a previous work by the present author (Kroon in Int J Fract 169:49-60, 2011). The model was fully able to predict experimental results in terms of the local surface energy at the crack tip and the total energy release rate at different crack speeds. The predicted distributions of stress and dissipation around the propagating crack tip are presented. The predicted crack tip profiles also agree qualitatively with experimental findings.

A computer program to trace seismic ray distribution in complex two-dimensional geological models

USGS Publications Warehouse

Yacoub, Nazieh K.; Scott, James H.

1970-01-01

A computer program has been developed to trace seismic rays and their amplitudes and energies through complex two-dimensional geological models, for which boundaries between elastic units are defined by a series of digitized X-, Y-coordinate values. Input data for the program includes problem identification, control parameters, model coordinates and elastic parameter for the elastic units. The program evaluates the partitioning of ray amplitude and energy at elastic boundaries, computes the total travel time, total travel distance and other parameters for rays arising at the earth's surface. Instructions are given for punching program control cards and data cards, and for arranging input card decks. An example of printer output for a simple problem is presented. The program is written in FORTRAN IV language. The listing of the program is shown in the Appendix, with an example output from a CDC-6600 computer.

Computational study of TiO2 Brookite (100), (010) and (210) surface doped with Ruthenium for application in Dye Sensitised Solar Cells

NASA Astrophysics Data System (ADS)

Dima, R. S.; Maluta, N. E.; Maphanga, R. R.; Sankaran, V.

2017-10-01

Titanium dioxide (TiO2) polymorphs are widely used in many energy-related applications due to their peculiar electronic and physicochemical properties. The electronic structures of brookite TiO2 surfaces doped with transition metal ruthenium have been investigated by ab initio band calculations based on the density functional theory with the planewave ultrasoft pseudopotential method. The generalized gradient approximation (GGA) was used in the scheme of Perdew-Burke-Ernzerhof (PBE) to describe the exchange-correlation functional. All calculations were carried out with CASTEP (Cambridge Sequential Total EnergyPackage) code in Materials Studio of Accelrys Inc. The surface structures of Ru doped TiO2 were constructed by cleaving the 1 × 1 × 1 optimized bulk structure of brookite TiO2. The results indicate that Ru doping can narrow the band gap of TiO2, leading to the improvement in the photoreactivity of TiO2, and simultaneously maintain strong redox potential. The theoretical calculations could provide meaningful guide to develop more active photocatalysts with visible light response.

Differential geometry based solvation model I: Eulerian formulation

NASA Astrophysics Data System (ADS)

Chen, Zhan; Baker, Nathan A.; Wei, G. W.

2010-11-01

This paper presents a differential geometry based model for the analysis and computation of the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to define and construct smooth interfaces with good stability and differentiability for use in characterizing the solvent-solute boundaries and in generating continuous dielectric functions across the computational domain. A total free energy functional is constructed to couple polar and nonpolar contributions to the solvation process. Geometric measure theory is employed to rigorously convert a Lagrangian formulation of the surface energy into an Eulerian formulation so as to bring all energy terms into an equal footing. By optimizing the total free energy functional, we derive coupled generalized Poisson-Boltzmann equation (GPBE) and generalized geometric flow equation (GGFE) for the electrostatic potential and the construction of realistic solvent-solute boundaries, respectively. By solving the coupled GPBE and GGFE, we obtain the electrostatic potential, the solvent-solute boundary profile, and the smooth dielectric function, and thereby improve the accuracy and stability of implicit solvation calculations. We also design efficient second-order numerical schemes for the solution of the GPBE and GGFE. Matrix resulted from the discretization of the GPBE is accelerated with appropriate preconditioners. An alternative direct implicit (ADI) scheme is designed to improve the stability of solving the GGFE. Two iterative approaches are designed to solve the coupled system of nonlinear partial differential equations. Extensive numerical experiments are designed to validate the present theoretical model, test computational methods, and optimize numerical algorithms. Example solvation analysis of both small compounds and proteins are carried out to further demonstrate the accuracy, stability, efficiency and robustness of the present new model and numerical approaches. Comparison is given to both experimental and theoretical results in the literature.

Differential geometry based solvation model I: Eulerian formulation

PubMed Central

Chen, Zhan; Baker, Nathan A.; Wei, G. W.

2010-01-01

This paper presents a differential geometry based model for the analysis and computation of the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to define and construct smooth interfaces with good stability and differentiability for use in characterizing the solvent-solute boundaries and in generating continuous dielectric functions across the computational domain. A total free energy functional is constructed to couple polar and nonpolar contributions to the salvation process. Geometric measure theory is employed to rigorously convert a Lagrangian formulation of the surface energy into an Eulerian formulation so as to bring all energy terms into an equal footing. By minimizing the total free energy functional, we derive coupled generalized Poisson-Boltzmann equation (GPBE) and generalized geometric flow equation (GGFE) for the electrostatic potential and the construction of realistic solvent-solute boundaries, respectively. By solving the coupled GPBE and GGFE, we obtain the electrostatic potential, the solvent-solute boundary profile, and the smooth dielectric function, and thereby improve the accuracy and stability of implicit solvation calculations. We also design efficient second order numerical schemes for the solution of the GPBE and GGFE. Matrix resulted from the discretization of the GPBE is accelerated with appropriate preconditioners. An alternative direct implicit (ADI) scheme is designed to improve the stability of solving the GGFE. Two iterative approaches are designed to solve the coupled system of nonlinear partial differential equations. Extensive numerical experiments are designed to validate the present theoretical model, test computational methods, and optimize numerical algorithms. Example solvation analysis of both small compounds and proteins are carried out to further demonstrate the accuracy, stability, efficiency and robustness of the present new model and numerical approaches. Comparison is given to both experimental and theoretical results in the literature. PMID:20938489

Surface structure and stability of partially hydroxylated silica surfaces

DOE PAGES

Rimsza, J. M.; Jones, R. E.; Criscenti, L. J.

2017-04-04

Surface energies of silicates influence crack propagation during brittle fracture and decrease with surface relaxation caused by annealing and hydroxylation. Molecular-level simulations are particularly suited for the investigation of surface processes. In this work, classical MD simulations of silica surfaces are performed with two force fields (ClayFF and ReaxFF) to investigate the effect of force field reactivity on surface structure and energy as a function of surface hydroxylation. An unhydroxylated fracture surface energy of 5.1 J/m 2 is calculated with the ClayFF force field, and 2.0 J/m 2 is calculated for the ReaxFF force field. The ClayFF surface energies aremore » consistent with the experimental results from double cantilever beam fracture tests (4.5 J/m 2), whereas ReaxFF underestimated these surface energies. Surface relaxation via annealing and hydroxylation was performed by creating a low-energy equilibrium surface. Annealing condensed neighboring siloxane bonds increased the surface connectivity, and decreased the surface energies by 0.2 J/m 2 for ClayFF and 0.8 J/m 2 for ReaxFF. Posthydroxylation surface energies decreased further to 4.6 J/m 2 with the ClayFF force field and to 0.2 J/m 2 with the ReaxFF force field. Experimental equilibrium surface energies are ~0.35 J/m 2, consistent with the ReaxFF force field. Although neither force field was capable of replicating both the fracture and equilibrium surface energies reported from experiment, each was consistent with one of these conditions. Furthermore, future computational investigations that rely on accurate surface energy values should consider the surface state of the system and select the appropriate force field.« less

ZnO sublimation using a polyenergetic pulsed electron beam source: numerical simulation and validation

NASA Astrophysics Data System (ADS)

Tricot, S.; Semmar, N.; Lebbah, L.; Boulmer-Leborgne, C.

2010-02-01

This paper details the electro-thermal study of the sublimation phase on a zinc oxide surface. This thermodynamic process occurs when a ZnO target is bombarded by a pulsed electron beam source composed of polyenergetic electrons. The source delivers short pulses of 180 ns of electrons with energies up to 16 keV. The beam total current reaches 800 A and is focused onto a spot area 2 mm in diameter. The Monte Carlo CASINO program is used to study the first stage of the interaction and to define the heat source space distribution inside the ZnO target. Simulation of the second stage of interaction is developed in a COMSOL multiphysics project. The simulated thermal field induced by space and time heat conduction is presented. Typically for a pulsed electron beam 2 mm in diameter of electrons having energies up to 16 keV, the surface temperature reaches a maximum of 7000 K. The calculations are supported by SEM pictures of the target irradiated by various beam energies and numbers of pulses.

CuPc/Au(1 1 0): Determination of the azimuthal alignment by a combination of angle-resolved photoemission and density functional theory

PubMed Central

Lüftner, Daniel; Milko, Matus; Huppmann, Sophia; Scholz, Markus; Ngyuen, Nam; Wießner, Michael; Schöll, Achim; Reinert, Friedrich; Puschnig, Peter

2014-01-01

Here we report on a combined experimental and theoretical study on the structural and electronic properties of a monolayer of Copper-Phthalocyanine (CuPc) on the Au(1 1 0) surface. Low-energy electron diffraction reveals a commensurate overlayer unit cell containing one adsorbate species. The azimuthal alignment of the CuPc molecule is revealed by comparing experimental constant binding energy (kxky)-maps using angle-resolved photoelectron spectroscopy with theoretical momentum maps of the free molecule's highest occupied molecular orbital (HOMO). This structural information is confirmed by total energy calculations within the framework of van-der-Waals corrected density functional theory. The electronic structure is further analyzed by computing the molecule-projected density of states, using both a semi-local and a hybrid exchange-correlation functional. In agreement with experiment, the HOMO is located about 1.2 eV below the Fermi-level, while there is no significant charge transfer into the molecule and the CuPc LUMO remains unoccupied on the Au(1 1 0) surface. PMID:25284953

Accelerating atomic structure search with cluster regularization

NASA Astrophysics Data System (ADS)

Sørensen, K. H.; Jørgensen, M. S.; Bruix, A.; Hammer, B.

2018-06-01

We present a method for accelerating the global structure optimization of atomic compounds. The method is demonstrated to speed up the finding of the anatase TiO2(001)-(1 × 4) surface reconstruction within a density functional tight-binding theory framework using an evolutionary algorithm. As a key element of the method, we use unsupervised machine learning techniques to categorize atoms present in a diverse set of partially disordered surface structures into clusters of atoms having similar local atomic environments. Analysis of more than 1000 different structures shows that the total energy of the structures correlates with the summed distances of the atomic environments to their respective cluster centers in feature space, where the sum runs over all atoms in each structure. Our method is formulated as a gradient based minimization of this summed cluster distance for a given structure and alternates with a standard gradient based energy minimization. While the latter minimization ensures local relaxation within a given energy basin, the former enables escapes from meta-stable basins and hence increases the overall performance of the global optimization.

Particle Engineering in Pharmaceutical Solids Processing: Surface Energy 
Considerations

PubMed Central

Williams, Daryl R.

2015-01-01

During the past 10 years particle engineering in the pharmaceutical industry has become a topic of increasing importance. Engineers and pharmacists need to understand and control a range of key unit manufacturing operations such as milling, granulation, crystallisation, powder mixing and dry powder inhaled drugs which can be very challenging. It has now become very clear that in many of these particle processing operations, the surface energy of the starting, intermediate or final products is a key factor in understanding the processing operation and or the final product performance. This review will consider the surface energy and surface energy heterogeneity of crystalline solids, methods for the measurement of surface energy, effects of milling on powder surface energy, adhesion and cohesion on powder mixtures, crystal habits and surface energy, surface energy and powder granulation processes, performance of DPI systems and finally crystallisation conditions and surface energy. This review will conclude that the importance of surface energy as a significant factor in understanding the performance of many particulate pharmaceutical products and processes has now been clearly established. It is still nevertheless, work in progress both in terms of development of methods and establishing the limits for when surface energy is the key variable of relevance. PMID:25876912

Momentum effects in steady nucleate pool boiling during microgravity.

PubMed

Merte, Herman

2004-11-01

Pool boiling experiments were conducted in microgravity on five space shuttle flights, using a flat plate heater consisting of a semitransparent thin gold film deposited on a quartz substrate that also acted as a resistance thermometer. The test fluid was R-113, and the vapor bubble behavior at the heater surface was photographed from beneath as well as from the side. Each flight consisted of a matrix of three levels of heat flux and three levels of subcooling. In 26 of the total of 45 experiments conditions of steady-state pool boiling were achieved under certain combinations of heat flux and liquid subcooling. In many of the 26 cases, it was observed from the 16-mm movie films that a large vapor bubble formed, remaining slightly removed from the heater surface, and that subsequent vapor bubbles nucleate and grow on the heater surface. Coalescence occurs upon making contact with the large bubble, which thus acts as a vapor reservoir. Recently, measurements of the frequencies and sizes of the small vapor bubbles as they coalesced with the large bubble permitted computation of the associated momentum transfer. The transient forces obtained are presented here. Where these arise from the conversion of the surface energy in the small vapor bubble to kinetic energy acting away from the solid heater surface, they counter the Marangoni convection due to the temperature gradients normal to the heater surface. This Marangoni convection would otherwise impel the large vapor bubble toward the heater surface and result in dryout and unsteady heat transfer.

Dissociation cross section for high energy O2-O2 collisions

NASA Astrophysics Data System (ADS)

Mankodi, T. K.; Bhandarkar, U. V.; Puranik, B. P.

2018-04-01

Collision-induced dissociation cross section database for high energy O2-O2 collisions (up to 30 eV) is generated and published using the quasiclassical trajectory method on the singlet, triplet, and quintet spin ground state O4 potential energy surfaces. At equilibrium conditions, these cross sections predict reaction rate coefficients that match those obtained experimentally. The main advantage of the cross section database based on ab initio computations is in the study of complex flows with high degree of non-equilibrium. Direct simulation Monte Carlo simulations using the reactive cross section databases are carried out for high enthalpy hypersonic oxygen flow over a cylinder at rarefied ambient conditions. A comparative study with the phenomenological total collision energy chemical model is also undertaken to point out the difference and advantage of the reported ab initio reaction model.

Measurements of electron detection efficiencies in solid state detectors.

NASA Technical Reports Server (NTRS)

Lupton, J. E.; Stone, E. C.

1972-01-01

Detailed laboratory measurement of the electron response of solid state detectors as a function of incident electron energy, detector depletion depth, and energy-loss discriminator threshold. These response functions were determined by exposing totally depleted silicon surface barrier detectors with depletion depths between 50 and 1000 microns to the beam from a magnetic beta-ray spectrometer. The data were extended to 5000 microns depletion depth using the results of previously published Monte Carlo electron calculations. When the electron counting efficiency of a given detector is plotted as a function of energy-loss threshold for various incident energies, the efficiency curves are bounded by a smooth envelope which represents the upper limit to the detection efficiency. These upper limit curves, which scale in a simple way, make it possible to easily estimate the electron sensitivity of solid-state detector systems.

A topological screening heuristic for low-energy, high-index surfaces

NASA Astrophysics Data System (ADS)

Sun, Wenhao; Ceder, Gerbrand

2018-03-01

Robust ab initio investigations of nanoparticle surface properties require a method to identify candidate low-energy surface facets a priori. By assuming that low-energy surfaces are planes with high atomic density, we devise an efficient algorithm to screen for low-energy surface orientations, even if they have high (hkl) miller indices. We successfully predict the observed low-energy, high-index { 10 12 bar } and { 10 1 bar 4 } surfaces of hematite α-Fe2O3, the {311} surfaces of cuprite Cu2O, and the {112} surfaces of anatase TiO2. We further tabulate candidate low-energy surface orientations for nine of the most common binary oxide structures. Screened surfaces are found to be generally applicable across isostructural compounds with varying chemistries, although relative surface energies between facets may vary based on the preferred coordination of the surface atoms.

Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics

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

Jackson, Bret, E-mail: jackson@chem.umass.edu; Nattino, Francesco; Kroes, Geert-Jan

The dissociative chemisorption of methane on metal surfaces is of great practical and fundamental importance. Not only is it the rate-limiting step in the steam reforming of natural gas, the reaction exhibits interesting mode-selective behavior and a strong dependence on the temperature of the metal. We present a quantum model for this reaction on Ni(100) and Ni(111) surfaces based on the reaction path Hamiltonian. The dissociative sticking probabilities computed using this model agree well with available experimental data with regard to variation with incident energy, substrate temperature, and the vibrational state of the incident molecule. We significantly expand the vibrationalmore » basis set relative to earlier studies, which allows reaction probabilities to be calculated for doubly excited initial vibrational states, though it does not lead to appreciable changes in the reaction probabilities for singly excited initial states. Sudden models used to treat the center of mass motion parallel to the surface are compared with results from ab initio molecular dynamics and found to be reasonable. Similar comparisons for molecular rotation suggest that our rotationally adiabatic model is incorrect, and that sudden behavior is closer to reality. Such a model is proposed and tested. A model for predicting mode-selective behavior is tested, with mixed results, though we find it is consistent with experimental studies of normal vs. total (kinetic) energy scaling. Models for energy transfer into lattice vibrations are also examined.« less

Implications, Consequences and Interpretations of Generalized Entropy in the Cosmological Setups

NASA Astrophysics Data System (ADS)

Moradpour, H.

2016-09-01

Recently, it was argued (Tsallis and Cirto, Eur. Phys. J. C 73, 2487 2013) that the total entropy of a gravitational system should be related to the volume of system instead of the system surface. Here, we show that this new proposal cannot satisfy the unified first law of thermodynamics and the Friedmans equation simultaneously, unless the effects of dark energy candidate on the horizon entropy are considered. In fact, our study shows that some types of dark energy candidate may admit this proposal. Some general properties of required dark energy are also addressed. Moreover, our investigation shows that this new proposal for entropy, while combined with the second law of thermodynamics (as the backbone of Verlinde's proposal), helps us in provideing a thermodynamic interpretation for the difference between the surface and bulk degrees of freedom which, according to Padmanabhan's proposal, leads to the emergence of spacetime and thus the universe expansion. In fact, our investigation shows that the entropy changes of system may be equal to the difference between the surface and bulk degrees of freedom falling from surface into the system volume. Briefly, our results signal us that this new proposal for entropy may be in agreement with the thermodynamics laws, the Friedmann equation, Padmanabhan's holographic proposal for the emergence of spacetime and therefore the universe expansion. In fact, this new definition of entropy may be used to make a bridge between Verlinde's and Padmanabhan's proposals.

Surface accuracy analysis and mathematical modeling of deployable large aperture elastic antenna reflectors

NASA Astrophysics Data System (ADS)

Coleman, Michael J.

One class of deployable large aperture antenna consists of thin light-weight parabolic reflectors. A reflector of this type is a deployable structure that consists of an inflatable elastic membrane that is supported about its perimeter by a set of elastic tendons and is subjected to a constant hydrostatic pressure. A design may not hold the parabolic shape to within a desired tolerance due to an elastic deformation of the surface, particularly near the rim. We can compute the equilibrium configuration of the reflector system using an optimization-based solution procedure that calculates the total system energy and determines a configuration of minimum energy. Analysis of the equilibrium configuration reveals the behavior of the reflector shape under various loading conditions. The pressure, film strain energy, tendon strain energy, and gravitational energy are all considered in this analysis. The surface accuracy of the antenna reflector is measured by an RMS calculation while the reflector phase error component of the efficiency is determined by computing the power density at boresight. Our error computation methods are tailored for the faceted surface of our model and they are more accurate for this particular problem than the commonly applied Ruze Equation. Previous analytical work on parabolic antennas focused on axisymmetric geometries and loads. Symmetric equilibria are not assumed in our analysis. In addition, this dissertation contains two principle original findings: (1) the typical supporting tendon system tends to flatten a parabolic reflector near its edge. We find that surface accuracy can be significantly improved by fixing the edge of the inflated reflector to a rigid structure; (2) for large membranes assembled from flat sheets of thin material, we demonstrate that the surface accuracy of the resulting inflated membrane reflector can be improved by altering the cutting pattern of the flat components. Our findings demonstrate that the proper choice of design parameters can increase the performance of inflatable antennas, opening up new antenna applications where higher resolution and greater sensitivity are desired. These include space applications involving high data rates and high bandwidths, such as lunar surface wireless local networks and orbiting relay satellites. A light-weight inflatable antenna is also an ideal component in aerostat, airship and free balloon systems that supports communication, surveillance and remote sensing applications.

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.

On-orbit solar calibrations using the Aqua Clouds and Earth's Radiant Energy System (CERES) in-flight calibration system

NASA Astrophysics Data System (ADS)

Wilson, Robert S.; Priestley, Kory J.; Thomas, Susan; Hess, Phillip

2009-08-01

The Clouds and the Earth's Radiant Energy System (CERES) spacecraft scanning thermistor bolometers were used to measure earth-reflected solar and earth-emitted longwave radiances, at satellite altitude. The bolometers measured the earth radiances in the broadband shortwave solar (0.3 - 5.0 micrometers) and total (0.3->100 micrometers) spectral bands as well as in the (8 - 12 micrometers) water vapor window spectral band over geographical footprints as small as 10 kilometers at nadir. In May 2002, the fourth and fifth sets of CERES bolometers were launched aboard the Aqua spacecraft. Ground vacuum calibrations defined the initial count conversion coefficients that were used to convert the bolometer output voltages into filtered earth radiances. The mirror attenuator mosaic (MAM), a solar diffuser plate, was built into the CERES instrument package calibration system in order to define in-orbit shifts or drifts in the sensor responses. The shortwave and total sensors are calibrated using the solar radiances reflected from the MAM's. Each MAM consists of baffle-solar diffuser plate systems, which guide incoming solar radiances into the instrument fields-of-view of the shortwave and total wave sensor units. The MAM diffuser reflecting type surface consists of an array of spherical aluminum mirror segments, which are separated by a Merck Black A absorbing surface, overcoated with silicon dioxide. Temperature sensors are located in each MAM plate and baffle. The CERES MAM wass designed to yield calibration precisions approaching .5 percent for the total and shortwave detectors. In this paper, the MAM solar calibration procedures are presented along with on-orbit results. Comparisons are also made between the Aqua,Terra and the Tropical Rainfall Measurement Mission (TRMM) CERES MAM solar calibrations.

Hauser-Feshbach fission fragment de-excitation with calculated macroscopic-microscopic mass yields

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

Jaffke, Patrick John; Talou, Patrick; Sierk, Arnold John

The Hauser-Feshbach statistical model is applied to the de-excitation of primary fission fragments using input mass yields calculated with macroscopic-microscopic models of the potential energy surface. We test the sensitivity of the prompt fission observables to the input mass yields for two important reactions, 235U (n th, f) and 239Pu (n th, f) , for which good experimental data exist. General traits of the mass yields, such as the location of the peaks and their widths, can impact both the prompt neutron and γ-ray multiplicities, as well as their spectra. Specifically, we use several mass yields to determine a linear correlation between the calculated prompt neutron multiplicitymore » $$\\bar{v}$$ and the average heavy-fragment mass $$\\langle$$A h$$\\rangle$$ of the input mass yields ∂$$\\bar{v}$$/∂ $$\\langle$$A h$$\\rangle$$ = ± 0.1 (n / f )/u . The mass peak width influences the correlation between the total kinetic energy of the fission fragments and the total number of prompt neutrons emitted, $$\\bar{v}_T$$ ( TKE ) . Finally, typical biases on prompt particle observables from using calculated mass yields instead of experimental ones are δ$$\\bar{v}$$ = 4 % for the average prompt neutron multiplicity, δ$$\\overline{M}_γ$$ = 1% for the average prompt γ-ray multiplicity, δ$$\\bar{ε}$$ $$LAB\\atop{n}$$ = 1 % for the average outgoing neutron energy, δ$$\\bar{ε}_γ$$ = 1 % for the average γ-ray energy, and δ $$\\langle$$TKE$$\\rangle$$ = 0.4 % for the average total kinetic energy of the fission fragments.« less

Hauser-Feshbach fission fragment de-excitation with calculated macroscopic-microscopic mass yields

DOE PAGES

Jaffke, Patrick John; Talou, Patrick; Sierk, Arnold John; ...

2018-03-15

The Hauser-Feshbach statistical model is applied to the de-excitation of primary fission fragments using input mass yields calculated with macroscopic-microscopic models of the potential energy surface. We test the sensitivity of the prompt fission observables to the input mass yields for two important reactions, 235U (n th, f) and 239Pu (n th, f) , for which good experimental data exist. General traits of the mass yields, such as the location of the peaks and their widths, can impact both the prompt neutron and γ-ray multiplicities, as well as their spectra. Specifically, we use several mass yields to determine a linear correlation between the calculated prompt neutron multiplicitymore » $$\\bar{v}$$ and the average heavy-fragment mass $$\\langle$$A h$$\\rangle$$ of the input mass yields ∂$$\\bar{v}$$/∂ $$\\langle$$A h$$\\rangle$$ = ± 0.1 (n / f )/u . The mass peak width influences the correlation between the total kinetic energy of the fission fragments and the total number of prompt neutrons emitted, $$\\bar{v}_T$$ ( TKE ) . Finally, typical biases on prompt particle observables from using calculated mass yields instead of experimental ones are δ$$\\bar{v}$$ = 4 % for the average prompt neutron multiplicity, δ$$\\overline{M}_γ$$ = 1% for the average prompt γ-ray multiplicity, δ$$\\bar{ε}$$ $$LAB\\atop{n}$$ = 1 % for the average outgoing neutron energy, δ$$\\bar{ε}_γ$$ = 1 % for the average γ-ray energy, and δ $$\\langle$$TKE$$\\rangle$$ = 0.4 % for the average total kinetic energy of the fission fragments.« less

Intramolecular energy transfer and mode-specific effects in unimolecular reactions of 1,2-difluoroethane

NASA Astrophysics Data System (ADS)

Raff, Lionel M.

1989-06-01

The unimolecular decomposition reactions of 1,2-difluoroethane upon mode-specific excitation to a total internal energy of 7.5 eV are investigated using classical trajectory methods and a previously formulated empirical potential-energy surface. The decomposition channels for 1,2-difluoroethane are, in order of importance, four-center HF elimination, C-C bond rupture, and hydrogen-atom dissociation. This order is found to be independent of the particular vibrational mode excited. Neither fluorine-atom nor F2 elimination reactions are ever observed even though these dissociation channels are energetically open. For four-center HF elimination, the average fraction of the total energy partitioned into internal HF motion varies between 0.115-0.181 depending upon the particular vibrational mode initially excited. The internal energy of the fluoroethylene product lies in the range 0.716-0.776. Comparison of the present results with those previously obtained for a random distribution of the initial 1,2-difluoroethane internal energy [J. Phys. Chem. 92, 5111 (1988)], shows that numerous mode-specific effects are present in these reactions in spite of the fact that intramolecular energy transfer rates for this system are 5.88-25.5 times faster than any of the unimolecular reaction rates. Mode-specific excitation always leads to a total decomposition rate significantly larger than that obtained for a random distribution of the internal energy. Excitation of different 1,2-difluoroethane vibrational modes is found to produce as much as a 51% change in the total decomposition rate. Mode-specific effects are also seen in the product energy partitioning. The rate coefficients for decomposition into the various channels are very sensitive to the particular mode excited. A comparison of the calculated mode-specific effects with the previously determined mode-to-mode energy transfer rate coefficients [J. Chem. Phys. 89, 5680 (1988)] shows that, to some extent, the presence of mode-specific chemistry is correlated with the magnitude of the energy transfer rate. However, the particular pathways for energy flow seem to be more important than the magnitude of the rate coefficients. It is suggested that the propensity for the energy to remain isolated in small subset of modes, such as the CH2F deformation modes or the rocking modes, is primarily responsible for the observation of mode-specific chemistry. The results clearly demonstrate that an intramolecular energy transfer rate that is fast relative to the unimolecular reaction rate is not a sufficient condition to ensure the absence of mode-specific chemical effects.

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

Rimsza, J. M.; Jones, R. E.; Criscenti, L. J.

Surface energies of silicates influence crack propagation during brittle fracture and decrease with surface relaxation caused by annealing and hydroxylation. Molecular-level simulations are particularly suited for the investigation of surface processes. In this work, classical MD simulations of silica surfaces are performed with two force fields (ClayFF and ReaxFF) to investigate the effect of force field reactivity on surface structure and energy as a function of surface hydroxylation. An unhydroxylated fracture surface energy of 5.1 J/m 2 is calculated with the ClayFF force field, and 2.0 J/m 2 is calculated for the ReaxFF force field. The ClayFF surface energies aremore » consistent with the experimental results from double cantilever beam fracture tests (4.5 J/m 2), whereas ReaxFF underestimated these surface energies. Surface relaxation via annealing and hydroxylation was performed by creating a low-energy equilibrium surface. Annealing condensed neighboring siloxane bonds increased the surface connectivity, and decreased the surface energies by 0.2 J/m 2 for ClayFF and 0.8 J/m 2 for ReaxFF. Posthydroxylation surface energies decreased further to 4.6 J/m 2 with the ClayFF force field and to 0.2 J/m 2 with the ReaxFF force field. Experimental equilibrium surface energies are ~0.35 J/m 2, consistent with the ReaxFF force field. Although neither force field was capable of replicating both the fracture and equilibrium surface energies reported from experiment, each was consistent with one of these conditions. Furthermore, future computational investigations that rely on accurate surface energy values should consider the surface state of the system and select the appropriate force field.« less

First results of eclipse induced pressure and turbulence changes in South Carolina

NASA Astrophysics Data System (ADS)

Hiscox, A.; McCombs, A. G.; Stewart, M. J.

2017-12-01

Total solar eclipses supply both visual captivation and a controlled meteorological experiment by reason of a sudden decrease in radiation from the Sun. This presentation will provide first results from a field experiment focused on the atmospheric surface layer changes before, during, and after a total solar eclipse. A suite of instruments including radiosondes, aerosol lidar, sonic anemometers, and microbarographs will be deployed one mile from the total eclipse centerline outside Columbia, South Carolina. The results should not only confirm the commonly expected changes in sensible weather, but also provide insight into the generation and propagation of internal gravity waves. These waves propagate and transfer both energy and momentum vertically to and from the upper levels of the atmosphere. Early scientific results are expected to provide IGW vertical propagation speeds from succesive radiosonde measurements, while triangulated surface pressure measurements will provide timing of wave activity. Other anticipated results to be presented are changes in turbulence turbulence stationarity and pressure pertubations. Finally, the sucess of a major outreach event held in tandem with the scientific experiement will be discussed.

Analysis of interlaminar stresses in thick composite laminates with and without edge delamination

NASA Technical Reports Server (NTRS)

Whitcomb, J. D.; Raju, I. S.

1984-01-01

The effect of laminate thickness on the interlaminar stresses in rectangular quasi-isotropic laminates under uniform axial strain was studied. Laminates from 8-ply to infinitely thick were analyzed. Thick laminates were synthesized by stacking (45/0/-45/90) ply groups, rather than grouping like plies. Laminates with and without delaminations were studied. In laminates without delaminations, the free-edge interlaminar normal stress distribution in the outer ply groups was insensitive to total laminate thickness. The interlaminar normal stress distribution for the interior ply groups was nearly the same as for an infinitely thick laminate. In contrast, the free-edge inter-laminar shear stress distribution was nearly the same for inner and outer ply groups and was insensitive to laminate thickness. In laminates with delaminations those delaminations near the top and bottom surfaces of a thick laminate have much larger total strain-energy-release rates (G sub t) and mode I-to-total (G sub t/G sub t) ratios than delaminations deep in the interior. Therefore, delaminations can be expected to grow more easily near the surfaces of a laminate than in the interior.

Electronic sputtering of vitreous SiO2: Experimental and modeling results

NASA Astrophysics Data System (ADS)

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

2016-07-01

The irradiation of solids with swift heavy ions leads to pronounced surface and bulk effects controlled by the electronic energy loss of the projectiles. In contrast to the formation of ion tracks in bulk materials, the concomitant emission of atoms from the surface is much less investigated. Sputtering experiments with different ions (58Ni, 127I and 197Au) at energies around 1.2 MeV/u were performed on vitreous SiO2 (a-SiO2) in order to quantify the emission rates and compare them with data for crystalline SiO2 quartz. Stoichiometry of the sputtering process was verified by monitoring the thickness decreases of a thin SiO2 film deposited on a Si substrate. Angular distributions of the emitted atoms were measured by collecting sputtered atoms on arc-shaped Cu catcher foils. Subsequent analysis of the number of Si atoms deposited on the catcher foils was quantified by elastic recoil detection analysis providing differential as well as total sputtering yields. Compared to existing data for crystalline SiO2, the total sputtering yields for vitreous SiO2 are by a factor of about five larger. Differences in the sputtering rate and track formation characteristics between amorphous and crystalline SiO2 are discussed within the frame of the inelastic thermal spike model.

Constraining the surface properties of effective Skyrme interactions

NASA Astrophysics Data System (ADS)

Jodon, R.; Bender, M.; Bennaceur, K.; Meyer, J.

2016-08-01

Background: Deformation energy surfaces map how the total binding energy of a nuclear system depends on the geometrical properties of intrinsic configurations, thereby providing a powerful tool to interpret nuclear spectroscopy and large-amplitude collective-motion phenomena such as fission. The global behavior of the deformation energy is known to be directly connected to the surface properties of the effective interaction used for its calculation. Purpose: The precise control of surface properties during the parameter adjustment of an effective interaction is key to obtain a reliable and predictive description of nuclear properties. The most relevant indicator is the surface-energy coefficient asurf. There are several possibilities for its definition and estimation, which are not fully equivalent and require a computational effort that can differ by orders of magnitude. The purpose of this study is threefold: first, to identify a scheme for the determination of asurf that offers the best compromise between robustness, precision, and numerical efficiency; second, to analyze the correlation between values for asurf and the characteristic energies of the fission barrier of 240Pu; and third, to lay out an efficient and robust procedure for how the deformation properties of the Skyrme energy density functional (EDF) can be constrained during the parameter fit. Methods: There are several frequently used possibilities to define and calculate the surface energy coefficient asurf of effective interactions built for the purpose of self-consistent mean-field calculations. The most direct access is provided by the model system of semi-infinite nuclear matter, but asurf can also be extracted from the systematics of binding energies of finite nuclei. Calculations can be carried out either self-consistently [Hartree-Fock (HF)], which incorporates quantal shell effects, or in one of the semiclassical extended Thomas-Fermi (ETF) or modified Thomas-Fermi (MTF) approximations. The latter is of particular interest because it provides asurf as a numerical integral without the need to solve self-consistent equations. Results for semi-infinite nuclear matter obtained with the HF, ETF, and MTF methods will be compared with one another and with asurf, as deduced from ETF calculations of very heavy fictitious nuclei. Results: The surface energy coefficient of 76 parametrizations of the Skyrme EDF have been calculated. Values obtained with the HF, ETF, and MTF methods are not identical, but differ by fairly constant systematic offsets. By contrast, extracting asurf from the binding energy of semi-infinite matter or of very large nuclei within the same method gives the same result within the numerical uncertainties. Conclusions: Despite having some drawbacks compared to the other methods studied here, the MTF approach provides sufficiently precise values for asurf such that it can be used as a very robust constraint on surface properties during a parameter fit at negligible additional cost. While the excitation energy of superdeformed states and the height of fission barriers is obviously strongly correlated to asurf, the presence of shell effects prevents a one-to-one correspondence between them. As in addition the value of asurf providing realistic fission barriers depends on the choices made for corrections for spurious motion, its "best value" (within a given scheme to calculate it) depends on the fit protocol. Through the construction of a series of eight parametrizations SLy5s1-SLy5s8 of the standard Skyrme EDF with systematically varied asurf value, it is shown how to arrive at a fit with realistic deformation properties.

Surface tension, surface energy, and chemical potential due to their difference.

PubMed

Hui, C-Y; Jagota, A

2013-09-10

It is well-known that surface tension and surface energy are distinct quantities for solids. Each can be regarded as a thermodynamic property related first by Shuttleworth. Mullins and others have suggested that the difference between surface tension and surface energy cannot be sustained and that the two will approach each other over time. In this work we show that in a single-component system where changes in elastic energy can be neglected, the chemical potential difference between the surface and bulk is proportional to the difference between surface tension and surface energy. By further assuming that mass transfer is driven by this chemical potential difference, we establish a model for the kinetics by which mass transfer removes the difference between surface tension and surface energy.

Structure and chemical reactivity of the polar three-fold surfaces of GaPd: A density-functional study

NASA Astrophysics Data System (ADS)

Krajčí, M.; Hafner, J.

2013-03-01

The polar threefold surfaces of the GaPd compound crystallizing in the B20 (FeSi-type) structure (space group P213) have been investigated using density-functional methods. Because of the lack of inversion symmetry the B20 structure exists in two enantiomorphic forms denoted as A and B. The threefold {111} surfaces have polar character. In both nonequivalent (111) and (bar{1}bar{1}bar{1}) directions several surface terminations differing in structure and chemical composition are possible. The formation of the threefold surfaces has been studied by simulated cleavage experiments and by calculations of the surface energies. Because of the polar character of the threefold surfaces calculations for stoichiometric slabs permit only the determination of the average energy of the surfaces exposed on both sides of the slab. Calculations for nonstoichiometric slabs performed in the grand canonical ensemble yield differences of the surface energies for the possible terminations as a function of the chemical potential in the reactive atmosphere above the surface and predict a transition between Ga- and Pd-terminated surfaces as a function of the chemical potential. The {100} surfaces are stoichiometric and uniquely defined. The calculated surface energies are identical to the average energies of the {100} surfaces of the pure metals. The {210} surfaces are also stoichiometric, with an energy very close to that of the {100} surfaces. Assuming that for the {111} surfaces the energies of different possible terminations are in a proportion equal to that of the concentration-weighted energies of the {111} surfaces of the pure metals, surface energies for all possible {111} terminations may be calculated. The preferable termination perpendicular to the A⟨111⟩ direction consists of a bilayer with three Ga atoms in the upper and three Pd atoms in the lower part. The surface energy of this termination further decreases if the Pd triplet is covered by additional Ga atom. Perpendicular to the A< bar{1}bar{1}bar{1} > direction the lowest energy has been found for a bilayer with three Ga atoms per surface cell in the upper layer and one Ga and one Pd in the lower part. The calculated surface energies are in agreement with a simulated cleavage experiment. However, cleavage does not result in the formation of the lowest-energy surfaces, because all possible {111} cleavage planes expose a low-energy surface on one, and a high-energy surface on the other side. The prediction of Ga-terminated surfaces has been tested against the available experimental information. The calculated surface electronic density of states is in very good agreement with photo-emission spectroscopy. Calculated STM images of the most stable surfaces agree with all details of the available experimental images. The chemical reactivity of the most stable surfaces has been studied by the adsorption of CO molecules. The adsorption energies and maximum coverages calculated for the Ga-terminated surfaces permit a reasonable interpretation of the observed thermal desorption spectra, whereas for the Pd-terminated surfaces the calculated adsorption energies are far too high.

In vitro fragmentation efficiency of holmium: yttrium-aluminum-garnet (YAG) laser lithotripsy--a comprehensive study encompassing different frequencies, pulse energies, total power levels and laser fibre diameters.

PubMed

Kronenberg, Peter; Traxer, Olivier

2014-08-01

To assess the fragmentation (ablation) efficiency of laser lithotripsy along a wide range of pulse energies, frequencies, power settings and different laser fibres, in particular to compare high- with low-frequency lithotripsy using a dynamic and innovative testing procedure free from any human interaction bias. An automated laser fragmentation testing system was developed. The unmoving laser fibres fired at the surface of an artificial stone while the stone was moved past at a constant velocity, thus creating a fissure. The lithotripter settings were 0.2-1.2 J pulse energies, 5-40 Hz frequencies, 4-20 W power levels, and 200 and 550 μm core laser fibres. Fissure width, depth, and volume were analysed and comparisons between laser settings, fibres and ablation rates were made. Low frequency-high pulse energy (LoFr-HiPE) settings were (up to six times) more ablative than high frequency-low pulse energy (HiFr-LoPE) at the same power levels (P < 0.001), as they produced deeper (P < 0.01) and wider (P < 0.001) fissures. There were linear correlations between pulse energy and fragmentation volume, fissure width, and fissure depth (all P < 0.001). Total power did not correlate with fragmentation measurements. Laser fibre diameter did not affect fragmentation volume (P = 0.81), except at very low pulse energies (0.2 J), where the large fibre was less efficient (P = 0.015). At the same total power level, LoFr-HiPE lithotripsy was most efficient. Pulse energy was the key variable that drove fragmentation efficiency. Attention must be paid to prevent the formation of time-consuming bulky debris and adapt the lithotripter settings to one's needs. As fibre diameter did not affect fragmentation efficiency, small fibres are preferable due to better scope irrigation and manoeuvrability. © 2013 The Authors. BJU International © 2013 BJU International.

Multiscale geometric modeling of macromolecules I: Cartesian representation

NASA Astrophysics Data System (ADS)

Xia, Kelin; Feng, Xin; Chen, Zhan; Tong, Yiying; Wei, Guo-Wei

2014-01-01

This paper focuses on the geometric modeling and computational algorithm development of biomolecular structures from two data sources: Protein Data Bank (PDB) and Electron Microscopy Data Bank (EMDB) in the Eulerian (or Cartesian) representation. Molecular surface (MS) contains non-smooth geometric singularities, such as cusps, tips and self-intersecting facets, which often lead to computational instabilities in molecular simulations, and violate the physical principle of surface free energy minimization. Variational multiscale surface definitions are proposed based on geometric flows and solvation analysis of biomolecular systems. Our approach leads to geometric and potential driven Laplace-Beltrami flows for biomolecular surface evolution and formation. The resulting surfaces are free of geometric singularities and minimize the total free energy of the biomolecular system. High order partial differential equation (PDE)-based nonlinear filters are employed for EMDB data processing. We show the efficacy of this approach in feature-preserving noise reduction. After the construction of protein multiresolution surfaces, we explore the analysis and characterization of surface morphology by using a variety of curvature definitions. Apart from the classical Gaussian curvature and mean curvature, maximum curvature, minimum curvature, shape index, and curvedness are also applied to macromolecular surface analysis for the first time. Our curvature analysis is uniquely coupled to the analysis of electrostatic surface potential, which is a by-product of our variational multiscale solvation models. As an expository investigation, we particularly emphasize the numerical algorithms and computational protocols for practical applications of the above multiscale geometric models. Such information may otherwise be scattered over the vast literature on this topic. Based on the curvature and electrostatic analysis from our multiresolution surfaces, we introduce a new concept, the polarized curvature, for the prediction of protein binding sites.

Self-energy effect and Coulomb potential modulation of the exciton in monolayer MoS2 on polar substrate

NASA Astrophysics Data System (ADS)

Wang, Zi-Wu; Xiao, Yao; Li, Run-Ze; Li, Wei-Ping; Li, Zhi-Qing

2017-11-01

We theoretically investigate the correction of exciton binding energy in monolayer MoS2 resulting from the exciton couples with surface optical (SO) phonons induced by polar substrate. The total correction of binding energy can be divided into the self-energy effect and modification of Coulomb potential using the unitary transformation method. We find that both the self-energy and Coulomb potential vary from tens of meV to several hundreds of meV depending on the cut-off wave vector of SO phonon modes, polarizability of substrate materials and internal distance between the monolayer MoS2 and polar substrate. An effective Coulomb potential is obtained by combining the modified term into the Coulomb potential. This potentially could be widely used in various two-dimensional materials. Our theoretical results not only propose the ways to externally control the exciton binding energy in experiment, but also enrich the understanding of the exciton properties in the dielectric environment.

From Atomistic Model to the Peierls-Nabarro Model with {γ} -surface for Dislocations

NASA Astrophysics Data System (ADS)

Luo, Tao; Ming, Pingbing; Xiang, Yang

2018-05-01

The Peierls-Nabarro (PN) model for dislocations is a hybrid model that incorporates the atomistic information of the dislocation core structure into the continuum theory. In this paper, we study the convergence from a full atomistic model to the PN model with {γ} -surface for the dislocation in a bilayer system. We prove that the displacement field and the total energy of the dislocation solution of the PN model are asymptotically close to those of the full atomistic model. Our work can be considered as a generalization of the analysis of the convergence from atomistic model to Cauchy-Born rule for crystals without defects.

Tests of a robust eddy correlation system for sensible heat flux

NASA Astrophysics Data System (ADS)

Blanford, J. H.; Gay, L. W.

1992-03-01

Sensible heat flux estimates from a simple, one-propeller eddy correlation system (OPEC) were compared with those from a sonic anemometer eddy correlation system (SEC). In accordance with similarity theory, the performance of the OPEC system improved with increasing height of the sensor above the surface. Flux totals from the two systems at sites with adequate fetch were in excellent agreement after frequency response corrections were applied. The propeller system appears suitable for long periods of unattended measurement. The sensible heat flux measurements can be combined with net radiation and soil heat flux measurements to estimate latent heat as a residual in the surface energy balance.

MODIS Measures Total U.S. Leaf Area

NASA Technical Reports Server (NTRS)

2002-01-01

This composite image over the continental United States was produced with data acquired by the Moderate-resolution Imaging Spectroradiometer (MODIS) during the period March 24 - April 8, 2000. The image is a map of the density of the plant canopy covering the ground. It is the first in a series of images over the continental U.S. produced by the MODIS Land Discipline Group (refer to this site June 2 and 5 for the next two images in the series). The image is a MODIS data product called 'Leaf Area Index,' which is produced by radiometrically measuring the visible and near infrared energy reflected by vegetation. The Leaf Area Index provides information on the structure of plant canopy, showing how much surface area is covered by green foliage relative to total land surface area. In this image, dark green pixels indicate areas where more than 80 percent of the land surface is covered by green vegetation, light green pixels show where leaves cover about 10 to 50 percent of the land surface, and brown pixels show virtually no leaf coverage. The more leaf area a plant has, the more sunlight it can absorb for photosynthesis. Leaf Area Index is one of a new suite of measurements that scientists use to understand how the Earth's land surfaces are changing over time. Their goal is to use these measurements to refine computer models well enough to simulate how the land biosphere influences the natural cycles of water, carbon, and energy throughout the Earth system. This image is the first of its kind from the MODIS instrument, which launched in December 1999 aboard the Terra spacecraft. MODIS began acquiring scientific data on February 24, 2000, when it first opened its aperture door. The MODIS instrument and Terra spacecraft are both managed by NASA's Goddard Space Flight Center, Greenbelt, MD. Image courtesy Steven Running, MODIS Land Group Member, University of Montana

Optimal partitioning theory revisited: nonstructural carbohydrates dominate root mass responses to nitrogen.

PubMed

Kobe, Richard K; Iyer, Meera; Walters, Michael B

2010-01-01

Under optimal partitioning theory (OPT), plants preferentially allocate biomass to acquire the resource that most limits growth. Within this framework, higher root mass under low nutrients is often assumed to reflect an allocation response to build more absorptive surface. However, higher root mass also could result from increased storage of total nonstructural carbohydrates (TNC) without an increase in non-storage mass or root surface area. To test the relative contributions of TNC and non-storage mass as components of root mass responses to resources, we grew seedlings of seven northern hardwood tree species (black, red, and white oak, sugar and red maple, American beech, and black cherry) in a factorial light x nitrogen (N) greenhouse experiment. Because root mass is a coarse metric of absorptive surface, we also examined treatment effects on fine-root surface area (FRSA). Consistent with OPT, total root mass as a proportion of whole-plant mass generally was greater in low vs. high N. However, changes in root mass were influenced by TNC mass in all seven species and were especially strong in the three oak species. In contrast, non-storage mass contributed to increased total root mass under low N in three of the seven species. Root morphology also responded, with higher fine-root surface area (normalized to root mass) under low vs. high N in four species. Although biomass partitioning responses to resources were consistent with OPT, our results challenge the implicit assumption that increases in root mass under low nutrient levels primarily reflect allocation shifts to build more root surface area. Rather, root responses to low N included increases in: TNC, non-storage mass and fine-root surface area, with increases in TNC being the largest and most consistent of these responses. The greatest TNC accumulation occurred when C was abundant relative to N. Total nonstructural carbohydrates storage could provide seedlings a carbon buffer when respiratory or growth demands are not synchronized with photosynthesis, flexibility in responding to uncertain and fluctuating abiotic and biotic conditions, and increased access to soil resources by providing an energy source for mycorrhizae, decomposers in the rhizosphere, or root uptake of nutrients.

Non-adiabatic quantum reactive scattering in hyperspherical coordinates

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

Kendrick, Brian K.

A new electronically non-adiabatic quantum reactive scattering methodology is presented based on a time-independent coupled channel formalism and the adiabatically adjusting principal axis hyperspherical coordinates of Pack and Parker [J. Chem. Phys. 87, 3888 (1987)]. The methodology computes the full state-to-state scattering matrix for A + B 2(v, j) ↔ AB(v', j') + B and A + AB(v, j) → A + AB(v', j') reactions that involve two coupled electronic states which exhibit a conical intersection. The methodology accurately treats all six degrees of freedom relative to the center-of-mass which includes non-zero total angular momentum J and identical particle exchangemore » symmetry. The new methodology is applied to the ultracold hydrogen exchange reaction for which large geometric phase effects have been recently reported [B. K. Kendrick et al., Phys. Rev. Lett. 115, 153201 (2015)]. Rate coefficients for the H/D + HD(v = 4, j = 0) → H/D + HD(v', j') reactions are reported for collision energies between 1 μK and 100 K (total energy ≈1.9 eV). A new diabatic potential energy matrix is developed based on the Boothroyd, Keogh, Martin, and Peterson (BKMP2) and double many body expansion plus single-polynomial (DSP) adiabatic potential energy surfaces for the ground and first excited electronic states of H 3, respectively. The rate coefficients computed using the new non-adiabatic methodology and diabatic potential matrix reproduce the recently reported rates that include the geometric phase and are computed using a single adiabatic ground electronic state potential energy surface (BKMP2). The dramatic enhancement and suppression of the ultracold rates due to the geometric phase are confirmed as well as its effects on several shape resonances near 1 K. In conclusion, the results reported here represent the first fully non-adiabatic quantum reactive scattering calculation for an ultracold reaction and validate the importance of the geometric phase on the Wigner threshold behavior.« less

Non-adiabatic quantum reactive scattering in hyperspherical coordinates

NASA Astrophysics Data System (ADS)

Kendrick, Brian K.

2018-01-01

A new electronically non-adiabatic quantum reactive scattering methodology is presented based on a time-independent coupled channel formalism and the adiabatically adjusting principal axis hyperspherical coordinates of Pack and Parker [J. Chem. Phys. 87, 3888 (1987)]. The methodology computes the full state-to-state scattering matrix for A + B2(v , j) ↔ AB(v ', j') + B and A + AB(v , j) → A + AB(v ', j') reactions that involve two coupled electronic states which exhibit a conical intersection. The methodology accurately treats all six degrees of freedom relative to the center-of-mass which includes non-zero total angular momentum J and identical particle exchange symmetry. The new methodology is applied to the ultracold hydrogen exchange reaction for which large geometric phase effects have been recently reported [B. K. Kendrick et al., Phys. Rev. Lett. 115, 153201 (2015)]. Rate coefficients for the H/D + HD(v = 4, j = 0) → H/D + HD(v ', j') reactions are reported for collision energies between 1 μK and 100 K (total energy ≈1.9 eV). A new diabatic potential energy matrix is developed based on the Boothroyd, Keogh, Martin, and Peterson (BKMP2) and double many body expansion plus single-polynomial (DSP) adiabatic potential energy surfaces for the ground and first excited electronic states of H3, respectively. The rate coefficients computed using the new non-adiabatic methodology and diabatic potential matrix reproduce the recently reported rates that include the geometric phase and are computed using a single adiabatic ground electronic state potential energy surface (BKMP2). The dramatic enhancement and suppression of the ultracold rates due to the geometric phase are confirmed as well as its effects on several shape resonances near 1 K. The results reported here represent the first fully non-adiabatic quantum reactive scattering calculation for an ultracold reaction and validate the importance of the geometric phase on the Wigner threshold behavior.

Non-adiabatic quantum reactive scattering in hyperspherical coordinates

DOE PAGES

Kendrick, Brian K.

2018-01-28

A new electronically non-adiabatic quantum reactive scattering methodology is presented based on a time-independent coupled channel formalism and the adiabatically adjusting principal axis hyperspherical coordinates of Pack and Parker [J. Chem. Phys. 87, 3888 (1987)]. The methodology computes the full state-to-state scattering matrix for A + B 2(v, j) ↔ AB(v', j') + B and A + AB(v, j) → A + AB(v', j') reactions that involve two coupled electronic states which exhibit a conical intersection. The methodology accurately treats all six degrees of freedom relative to the center-of-mass which includes non-zero total angular momentum J and identical particle exchangemore » symmetry. The new methodology is applied to the ultracold hydrogen exchange reaction for which large geometric phase effects have been recently reported [B. K. Kendrick et al., Phys. Rev. Lett. 115, 153201 (2015)]. Rate coefficients for the H/D + HD(v = 4, j = 0) → H/D + HD(v', j') reactions are reported for collision energies between 1 μK and 100 K (total energy ≈1.9 eV). A new diabatic potential energy matrix is developed based on the Boothroyd, Keogh, Martin, and Peterson (BKMP2) and double many body expansion plus single-polynomial (DSP) adiabatic potential energy surfaces for the ground and first excited electronic states of H 3, respectively. The rate coefficients computed using the new non-adiabatic methodology and diabatic potential matrix reproduce the recently reported rates that include the geometric phase and are computed using a single adiabatic ground electronic state potential energy surface (BKMP2). The dramatic enhancement and suppression of the ultracold rates due to the geometric phase are confirmed as well as its effects on several shape resonances near 1 K. In conclusion, the results reported here represent the first fully non-adiabatic quantum reactive scattering calculation for an ultracold reaction and validate the importance of the geometric phase on the Wigner threshold behavior.« less

The geomorphic effect of recent storms - Quantifying meso scale abrasion across a shore platform

NASA Astrophysics Data System (ADS)

Cullen, Niamh; Bourke, Mary; Naylor, Larissa

2017-04-01

Boulder abrasion trails (BATs) are lineations on the surface of rock platforms formed by the movement of traction-load clasts by waves. They have been observed on a variety of platform lithologies, including limestone, granite and basalt. Despite previous reporting of these features, the abrasion styles and geomorphic work done by boulder transport has not been quantified. We present the first quantitative measurement of shore platform erosion by boulder transport during extreme storms that occurred in the winter of 2015-2016. Following two storm events in 2016 we mapped and measured 33 individual BATs on a sandstone platform on the west coast of Ireland. The total (minimum) abraded surface area was 10m2. The total (minimum) volume of material abraded was 0.2m3. In order to test the efficacy of this process during non-storm conditions we conducted field experiments on the same platform. We identified two sites on the platform that were similar, but differed in their intertidal roughness. We installed an RBR solo wave pressure transducer (PT) at 0m OD at both locations to record wave data. We measured platform roughness, determined as the fractal dimension of the platform profiles at both sites. We deployed an array of boulders of known dimensions and mass, parallel to the shoreline at 0.5m intervals from the PTs. The experiments were conducted 1. during relatively calm conditions and 2. during higher energy conditions. Data was collected for one tidal cycle. Any boulder displacement distance and direction was measured and geomorphic effects were documented. We find that BATs are formed under a range of wave energy conditions. Our observations indicate that along the North Atlantic coastline, BATs can occur at a high frequency, only limited by sediment supply. Our data show that abrasion by boulder transport is a potentially significant geomorphological process acting to abrade platforms under contemporary climate conditions. In addition, our preliminary findings suggest that platform roughness exerts a strong influence on wave energy and potential boulder transport. We find that abrasion of the platform surface is a fundamentally important process which contributes to lowering of the platform surface over time.

Polar surface energies of iono-covalent materials: implications of a charge-transfer model tested on Li2FeSiO4 surfaces.

PubMed

Hörmann, Nicolas G; Groß, Axel

2014-07-21

The ionic compounds that are used as electrode materials in Li-based rechargeable batteries can exhibit polar surfaces that in general have high surface energies. We derive an analytical estimate for the surface energy of such polar surfaces assuming charge redistribution as a polarity compensating mechanism. The polar contribution to the converged surface energy is found to be proportional to the bandgap multiplied by the surface charge necessary to compensate for the depolarization field, and some higher order correction terms that depend on the specific surface. Other features, such as convergence behavior, coincide with published results. General conclusions are drawn on how to perform polar surface energy calculations in a slab configuration and upper boundaries of "purely" polar surface energies are estimated. Furthermore, we compare these findings with results obtained in a density functional theory study of Li(2)FeSiO(4) surfaces. We show that typical polar features are observed and provide a decomposition of surface energies into polar and local bond-cutting contributions for 29 different surfaces. We show that the model is able to explain subtle differences of GGA and GGA+U surface energy calculations. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Trends in Total Cloud Amount Over China (1951 - 1994)

DOE Data Explorer

Kaiser, Dale P. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States).

1999-01-01

These total cloud amount time series for China are derived from the work of Kaiser (1998). The cloud data were extracted from a database of 6-hourly weather observations provided by the National Climate Center of the China Meteorological Administration (CMA) to the U.S. Department of Energy's Carbon Dioxide Information Analysis Center (CDIAC) through a bilateral research agreement. Surface-observed (visual) six-hourly observations [0200, 0800, 1400, and 2000 Beijing Time (BT)] of cloud amount (0-10 tenths of sky cover) were available from 196 Chinese stations covering the period 1954-94. Data from 1951-1953 were also available; however, they only included 0800, 1400, and 2000 BT observations.

Stabilization of MgAl 2O 4 spinel surfaces via doping

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

Hasan, Md. M.; Dholabhai, Pratik P.; Castro, Ricardo H. R.

Here, the surface structure of complex oxides plays a vital role in processes such as sintering, thin film growth, and catalysis, as well as being a critical factor determining the stability of nanoparticles. We report atomistic calculations of the low-index stoichiometric magnesium aluminate spinel (MgAl 2O 4) surfaces, each with two different chemical terminations. High temperature annealing was used to explore the potential energy landscape and provide more stable surface structures. We find that the lowest energy surface is {100} while the highest energy surface is {111}. The surfaces were subsequently doped with three trivalent dopants (Y 3+, Gd 3+,more » La 3+) and one tetravalent dopant (Zr 4+) and both the surface segregation energies of the dopants and surface energies of the doped surface were determined. All of the dopants reduce the surface energy of spinel, though this reduction in energy depends on both the size and valence of the dopant. Dopants with larger ionic radius tend to segregate to the surface more strongly and reduce the surface energy to a greater extent. Furthermore, the ionic valence of the dopants seems to have a stronger influence on the segregation than does ionic size. For both undoped and doped spinel, the predicted crystal shape is dominated by {100} surfaces, but the relative fraction of the various surfaces changes with doping due to the unequal changes in energy, which has implications on equilibrium nanoparticle shapes and therefore on applications sensitive to surface properties.« less

Stabilization of MgAl2O4 spinel surfaces via doping

NASA Astrophysics Data System (ADS)

Hasan, Md. M.; Dholabhai, Pratik P.; Castro, Ricardo H. R.; Uberuaga, Blas P.

2016-07-01

Surface structure of complex oxides plays a vital role in processes such as sintering, thin film growth, and catalysis, as well as being a critical factor determining the stability of nanoparticles. Here, we report atomistic calculations of the low-index stoichiometric magnesium aluminate spinel (MgAl2O4) surfaces, each with two different chemical terminations. High temperature annealing was used to explore the potential energy landscape and provide more stable surface structures. We find that the lowest energy surface is {100} while the highest energy surface is {111}. The surfaces were subsequently doped with three trivalent dopants (Y3+, Gd3+, La3+) and one tetravalent dopant (Zr4+) and both the surface segregation energies of the dopants and surface energies of the doped surface were determined. All of the dopants reduce the surface energy of spinel, though this reduction in energy depends on both the size and valence of the dopant. Dopants with larger ionic radius tend to segregate to the surface more strongly and reduce the surface energy to a greater extent. Furthermore, the ionic valence of the dopants seems to have a stronger influence on the segregation than does ionic size. For both undoped and doped spinel, the predicted crystal shape is dominated by {100} surfaces, but the relative fraction of the various surfaces changes with doping due to the unequal changes in energy, which has implications on equilibrium nanoparticle shapes and therefore on applications sensitive to surface properties.

Stabilization of MgAl 2O 4 spinel surfaces via doping

DOE PAGES

Hasan, Md. M.; Dholabhai, Pratik P.; Castro, Ricardo H. R.; ...

2016-02-06

Here, the surface structure of complex oxides plays a vital role in processes such as sintering, thin film growth, and catalysis, as well as being a critical factor determining the stability of nanoparticles. We report atomistic calculations of the low-index stoichiometric magnesium aluminate spinel (MgAl 2O 4) surfaces, each with two different chemical terminations. High temperature annealing was used to explore the potential energy landscape and provide more stable surface structures. We find that the lowest energy surface is {100} while the highest energy surface is {111}. The surfaces were subsequently doped with three trivalent dopants (Y 3+, Gd 3+,more » La 3+) and one tetravalent dopant (Zr 4+) and both the surface segregation energies of the dopants and surface energies of the doped surface were determined. All of the dopants reduce the surface energy of spinel, though this reduction in energy depends on both the size and valence of the dopant. Dopants with larger ionic radius tend to segregate to the surface more strongly and reduce the surface energy to a greater extent. Furthermore, the ionic valence of the dopants seems to have a stronger influence on the segregation than does ionic size. For both undoped and doped spinel, the predicted crystal shape is dominated by {100} surfaces, but the relative fraction of the various surfaces changes with doping due to the unequal changes in energy, which has implications on equilibrium nanoparticle shapes and therefore on applications sensitive to surface properties.« less

Extreme ultraviolet reflector

DOEpatents

Newnam, Brian E.

1990-01-01

A multi-faceted mirror forms a retroreflector for a resonator loop in a free electron laser (FEL) operating in the XUV (.lambda.=10-100 nm). The number of facets is determined by the angle-of-incidence needed to obtain total external reflectance (TER) from the facet surface and the angle through which the FEL beam is to be turned. Angles-of-incidence greater than the angle for TER may be used to increase the area of the beam incident on the surface and reduce energy absorption density. Suitable surface films having TER in the 10-100 nm range may be formed from a variety of materials, including Al, single-crystal Si, Ag, and Rh. One of the facets is formed as an off-axis conic section to collimate the output beam with minimum astigmatism.

A toy Penrose inequality and its proof

NASA Astrophysics Data System (ADS)

Bengtsson, Ingemar; Jakobsson, Emma

2016-12-01

We formulate and prove a toy version of the Penrose inequality. The formulation mimics the original Penrose inequality in which the scenario is the following: a shell of null dust collapses in Minkowski space and a marginally trapped surface forms on it. Through a series of arguments relying on established assumptions, an inequality relating the area of this surface to the total energy of the shell is formulated. Then a further reformulation turns the inequality into a statement relating the area and the outer null expansion of a class of surfaces in Minkowski space itself. The inequality has been proven to hold true in many special cases, but there is no proof in general. In the toy version here presented, an analogous inequality in (2 + 1)-dimensional anti-de Sitter space turns out to hold true.

Incidence loss for fan turbine rotor blade in two-dimensional cascade

NASA Technical Reports Server (NTRS)

Kline, J. F.; Moffitt, T. P.; Stabe, R. G.

1983-01-01

The effect of incidence angle on the aerodynamic performance of a fan turbine rotor blade was investigated experimentally in a two dimensional cascade. The test covered a range of incidence angles from -15 deg to 10 deg and exit ideal critical velocity ratios from 0.75 to 0.95. The principal measurements were blade-surface static pressures and cross-channel survey of exit total pressure, static pressure, and flow angle. Flow adjacent to surfaces was examined using a visualization technique. The results of the investigation include blade-surface velocity distribution and overall kinetic energy loss coefficients for the incidence angles and exit velocity ratios tested. The measured losses are compared with those from a reference core turbine rotor blade and also with two common analytical methods of predicting incidence loss.

Melting behavior of nanometer sized gold isomers

NASA Astrophysics Data System (ADS)

Liu, H. B.; Ascencio, J. A.; Perez-Alvarez, M.; Yacaman, M. J.

2001-09-01

In the present work, the melting behavior of nanometer sized gold isomers was studied using a tight-binding potential with a second momentum approximation. The cases of cuboctahedra, icosahedra, Bagley decahedra, Marks decahedra and star-like decahedra were considered. We calculated the temperature dependence of the total energy and volume during melting and the melting point for different types and sizes of clusters. In addition, the structural evolutions of the nanosized clusters during the melting transition were monitored and revealed. It is found that the melting process has three characteristic time periods for the intermediate nanosized clusters. The whole process includes surface disordering and reordering, followed by surface melting and a final rapid overall melting. This is a new observation, which it is in contrast with previous reports where surface melting is the dominant step.

Absorbed dose measurements on external surface of Kosmos-satellites with glass thermoluminescent detectors.

PubMed

Akatov YuA; Arkhangelsky, V V; Kovalev, E E; Spurny, F; Votochkova, I

1989-01-01

In this paper we present absorbed dose measurements with glass thermoluminescent detectors on external surface of satellites of Kosmos-serie flying in 1983-87. Experiments were performed with thermoluminescent aluminophosphate glasses of thicknesses 0.1, 0.3, 0.4, 0.5, and 1 mm. They were exposed in sets of total thickness between 5 and 20 mm, which were protected against sunlight with thin aluminized foils. In all missions, extremely high absorbed dose values were observed in the first layers of detectors, up to the thickness of 0.2 to 0.5 gcm-2. These experimental results confirm that, during flights at 250 to 400 km, doses on the surface of the satellites are very high, due to the low energy component of the proton and electron radiation.

Expanding the Planetary Analog Test Sites in Hawaii - Planetary Basalt Manipulation

NASA Astrophysics Data System (ADS)

Kelso, R.

2013-12-01

The Pacific International Space Center for Exploration Systems (PISCES) is one of the very few planetary surface research test sites in the country that is totally funded by the state legislature. In recent expansions, PISCES is broadening its work in planetary test sites to include much more R&D work in the planetary surface systems, and the manipulation of basalt materials. This is to include laser 3D printing of basalt, 'lunar-concrete' construction in state projects for Hawaii, renewable energy, and adding lava tubes/skylights to their mix of high-quality planetary analog test sites. PISCES Executive Director, Rob Kelso, will be providing program updates on the interest of the Hawaii State Legislature in planetary surface systems, new applied research initiatives in planetary basalts and interests in planetary construction.

Characterization of ion-irradiation-induced nanodot structures on InP surfaces by atom probe tomography.

PubMed

Gnaser, Hubert; Radny, Tobias

2015-12-01

Surfaces of InP were bombarded by 1.9 keV Ar(+) ions under normal incidence. The total accumulated ion fluence the samples were exposed to was varied from 1 × 10(17) cm(-2) to 3 × 10(18)cm(-2) and ion flux densities f of (0.4-2) × 10(14) cm(-2) s(-1) were used. Nanodot structures were found to evolve on the surface from these ion irradiations, their dimensions however, depend on the specific bombardment conditions. The resulting surface morphology was examined by atomic force microscopy (AFM). As a function of ion fluence, the mean radius, height, and spacing of the dots can be fitted by power-law dependences. In order to determine possible local compositional changes in these nanostructures induced by ion impact, selected samples were prepared for atom probe tomography (APT). The results indicate that by APT the composition of individual InP nanodots evolving under ion bombardment could be examined with atomic spatial resolution. At the InP surface, the values of the In/P concentration ratio are distinctly higher over a distance of ~1 nm and amount to 1.3-1.8. However, several aspects critical for the analyses were identified: (i) because of the small dimensions of these nanostructures a successful tip preparation proved very challenging. (ii) The elemental compositions obtained from APT were found to be influenced pronouncedly by the laser pulse energy; typically, low energies result in the correct stoichiometry whereas high ones lead to an inhomogeneous evaporation from the tips and deviations from the nominal composition. (iii) Depending again on the laser energy, a prolific emission of Pn cluster ions was observed, with n ≤ 11. Copyright © 2015. Published by Elsevier B.V.

Surface energy of talc and chlorite: Comparison between electronegativity calculation and immersion results.

PubMed

Douillard, Jean-Marc; Salles, Fabrice; Henry, Marc; Malandrini, Harold; Clauss, Frédéric

2007-01-15

The surface energies of talc and chlorite is computed using a simple model, which uses the calculation of the electrostatic energy of the crystal. It is necessary to calculate the atomic charges. We have chosen to follow Henry's model of determination of partial charges using scales of electronegativity and hardness. The results are in correct agreement with a determination of the surface energy obtained from an analysis of the heat of immersion data. Both results indicate that the surface energy of talc is lower than the surface energy of chlorite, in agreement with observed behavior of wettability. The influence of Al and Fe on this phenomenon is discussed. Surface energy of this type of solids seems to depend more strongly on the geometry of the crystal than on the type of atoms pointing out of the surface; i.e., the surface energy depends more on the physics of the system than on its chemistry.

Simulation and Fabrication of Wagon-Wheel-Shaped Piezoelectric Transducer for Raindrop Energy Harvesting Application

NASA Astrophysics Data System (ADS)

Wong, Chin Hong; Dahari, Zuraini; Jumali, Mohammad Hafizuddin; Mohamed, Khairudin; Mohamed, Julie Juliewatty

2017-03-01

Harvesting vibrational energy from impacting raindrops using piezoelectric material has been proven to be a promising approach for future outdoor applications, providing a good alternative resource that can be applied in outdoor rainy environments. We present herein an optimum novel polyvinylidene fluoride (PVDF) piezoelectric transducer specifically developed to harvest raindrop energy. The finite-element method was applied for simulation and optimization of the piezoelectric raindrop energy harvester (PREH) using COMSOL Multiphysics software, investigating the electrical potential, surface charge density, and total displacement for different transducer dimensions. According to the simulation results, the structure that generated the highest electrical potential and surface charge density was a wagon-wheel-shaped structure consisting of six spokes with wheel diameter of 30 mm, spoke width of 2 mm, center pad diameter of 6 mm, and thickness of 25 μm. This optimum wagon-wheel-shaped device was then fabricated by spin coating of PVDF, sputtering of aluminum, a poling process, and computer numerical control machining of a polytetrafluoroethylene stand. The fabricated PREH was characterized by x-ray diffraction analysis and Fourier-transform infrared spectroscopy. Finally, the fabricated PREH was tested under actual rain conditions with an alternating current to direct current converter connected in parallel, revealing that a single cell could generate average peak voltage of 22.5 mV and produce electrical energy of 3.4 nJ from ten impacts in 20 s.

Contributions of solar-wind induced potential sputtering to the lunar surface erosion rate and it's exosphere

NASA Astrophysics Data System (ADS)

Alnussirat, S. T.; Barghouty, A. F.; Edmunson, J. E.; Sabra, M. S.; Rickman, D. L.

2018-04-01

Sputtering of lunar regolith by solar-wind protons and heavy ions with kinetic energies of about 1 keV/amu is an important erosive process that affects the lunar surface and exosphere. It plays an important role in changing the chemical composition and thickness of the surface layer, and in introducing material into the exosphere. Kinetic sputtering is well modeled and understood, but understanding of mechanisms of potential sputtering has lagged behind. In this study we differentiate the contributions of potential sputtering from the standard (kinetic) sputtering in changing the chemical composition and erosion rate of the lunar surface. Also we study the contribution of potential sputtering in developing the lunar exosphere. Our results show that potential sputtering enhances the total characteristic sputtering erosion rate by about 44%, and reduces sputtering time scales by the same amount. Potential sputtering also introduces more material into the lunar exosphere.

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

Odraskova, M.; Szalay, Z.; Zahoranova, A.

Diffuse Coplanar Surface Barrier Discharge was successfully tested for creating a water-repellent surface from HMDSO and HMDS compounds on samples of spruce wood (Picea abies, Karst). The best results were achieved when the treated sample was in continuous motion during the course of film deposition. Best hydrophobic coating was achieved for 29% of total gas flow through the HMDSO and HMDS liquid. The surface free energy of modified surface was 30 mJ/m{sup 2} for HMDSO and 24 mJ/m{sup 2} for HMDS mixtures. The 50 {mu}l water droplet required (180{+-}30) min to penetrate into the modified spruce in HMDSO mixture andmore » (213{+-}30) min in HMDS mixture. This is more than 20 fold increase compared to the unmodified spruce. The chemical composition of deposited layer was analyzed by ATR-FTIR. The presence of Si-O-Si and Si(CH{sub 3}) functional groups was confirmed.« less

A fundamental approach to the sticking of insect residues to aircraft wings

NASA Technical Reports Server (NTRS)

Eiss, N. S., Jr.; Wightman, J. P.; Gilliam, D. R.; Siochi, E. J.

1984-01-01

A proposed testing scheme is described for obtaining data on the effects of surface roughness and surface energy on insect adhesion. The road test apparatus is discussed as well as surface preparation techniques. Uncoated and polymer coated metal substrates were analyzed by SEM/ESCA/IRS before and following collision with insects. Critical surface tensions of unexposed Nyebar and poly sulfone coatings were 10 and 33 dynes/cm, respectively, as determined from contact angles. A total of 95% of insect residues collected belong to order Diptera. Significantly less insect debris was detected on the coated plates as compared to the uncoated plates. Minimal contamination at the 5 nm level of both coated and uncoated plates occurs even after hours of exposure to road conditions as determined by ESCA analysis. The presence of nitrogen detected by ESCA on exposed plates is unequivocal evidence for insect residues left on plates.

Atomic and electronic structure of the CdTe(111)B–(2√3 × 4) orthogonal surface

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

Bekenev, V. L., E-mail: bekenev@ipms.kiev.ua; Zubkova, S. M.

2017-01-15

The atomic and electronic structure of four variants of Te-terminated CdTe(111)B–(2√3 × 4) orthogonal polar surface (ideal, relaxed, reconstructed, and reconstructed with subsequent relaxation) are calculated ab initio for the first time. The surface is modeled by a film composed of 12 atomic layers with a vacuum gap of ~16 Å in the layered superlattice approximation. To close Cd dangling bonds on the opposite side of the film, 24 fictitious hydrogen atoms with a charge of 1.5 electrons each are added. Ab initio calculations are performed using the Quantum Espresso program based on density functional theory. It is demonstrated thatmore » relaxation leads to splitting of the four upper layers. The band energy structures and total and layer-by-layer densities of electronic states for the four surface variants are calculated and analyzed.« less

How increasing CO2 leads to an increased negative greenhouse effect in Antarctica

NASA Astrophysics Data System (ADS)

Schmithüsen, Holger; Notholt, Justus; König-Langlo, Gert; Lemke, Peter; Jung, Thomas

2015-12-01

CO2 is the strongest anthropogenic forcing agent for climate change since preindustrial times. Like other greenhouse gases, CO2 absorbs terrestrial surface radiation and causes emission from the atmosphere to space. As the surface is generally warmer than the atmosphere, the total long-wave emission to space is commonly less than the surface emission. However, this does not hold true for the high elevated areas of central Antarctica. For this region, the emission to space is higher than the surface emission; and the greenhouse effect of CO2 is around zero or even negative, which has not been discussed so far. We investigated this in detail and show that for central Antarctica an increase in CO2 concentration leads to an increased long-wave energy loss to space, which cools the Earth-atmosphere system. These findings for central Antarctica are in contrast to the general warming effect of increasing CO2.

Effect of tetraethoxysilane coating on the improvement of plasma treated polypropylene adhesion

NASA Astrophysics Data System (ADS)

Pantoja, M.; Encinas, N.; Abenojar, J.; Martínez, M. A.

2013-09-01

Polypropylene is one of the most used polymers due to its lightweight and recyclability properties, among others. However, its poor characteristics regarding surface energy and lack of polar functional groups have to be overcome to perform adhesion processes. The main objective of this work is to improve the adhesion behavior of polypropylene by combining atmospheric pressure plasma surface activation and silane adhesion promoter. Tetraethoxysilane hydrolysis and condensation are followed through infrared spectroscopy by attenuated total reflectance in order to set the coating conditions. Contact angle measurements and surface energy calculations as well as infrared and X-ray photoelectron spectroscopy are used to evaluate polymer chemical modifications. Morphological changes are studied through scanning electron and atomic force microscopy. Results show the ability of plasma treatment to create active oxydised functional groups on the polypropylene surface. These groups lead to a proper wetting of the polymer by the silane. Shear strength of single-lap bonding of polypropylene with a polyurethane adhesive suffers a significant improvement when the silane coating is applied on previously plasma activated samples. It has been also demonstrated that the silane curing conditions play a decisive role on the adhesion response. Finally, the stability of the silane solution is tested up to 30 days, yielding diminished but still acceptable adhesion strength values.

Optimization of Modeled Land-Atmosphere Exchanges of Water and Energy in an Isotopically-Enabled Land Surface Model by Bayesian Parameter Calibration

NASA Astrophysics Data System (ADS)

Wong, T. E.; Noone, D. C.; Kleiber, W.

2014-12-01

The single largest uncertainty in climate model energy balance is the surface latent heating over tropical land. Furthermore, the partitioning of the total latent heat flux into contributions from surface evaporation and plant transpiration is of great importance, but notoriously poorly constrained. Resolving these issues will require better exploiting information which lies at the interface between observations and advanced modeling tools, both of which are imperfect. There are remarkably few observations which can constrain these fluxes, placing strict requirements on developing statistical methods to maximize the use of limited information to best improve models. Previous work has demonstrated the power of incorporating stable water isotopes into land surface models for further constraining ecosystem processes. We present results from a stable water isotopically-enabled land surface model (iCLM4), including model experiments partitioning the latent heat flux into contributions from plant transpiration and surface evaporation. It is shown that the partitioning results are sensitive to the parameterization of kinetic fractionation used. We discuss and demonstrate an approach to calibrating select model parameters to observational data in a Bayesian estimation framework, requiring Markov Chain Monte Carlo sampling of the posterior distribution, which is shown to constrain uncertain parameters as well as inform relevant values for operational use. Finally, we discuss the application of the estimation scheme to iCLM4, including entropy as a measure of information content and specific challenges which arise in calibration models with a large number of parameters.

Clouds and the Earth's Radiant Energy System (CERES) algorithm theoretical basis document. volume 4; Determination of surface and atmosphere fluxes and temporally and spatially averaged products (subsystems 5-12); Determination of surface and atmosphere fluxes and temporally and spatially averaged products

NASA Technical Reports Server (NTRS)

Wielicki, Bruce A. (Principal Investigator); Barkstrom, Bruce R. (Principal Investigator); Baum, Bryan A.; Charlock, Thomas P.; Green, Richard N.; Lee, Robert B., III; Minnis, Patrick; Smith, G. Louis; Coakley, J. A.; Randall, David R.

1995-01-01

The theoretical bases for the Release 1 algorithms that will be used to process satellite data for investigation of the Clouds and the Earth's Radiant Energy System (CERES) are described. The architecture for software implementation of the methodologies is outlined. Volume 4 details the advanced CERES techniques for computing surface and atmospheric radiative fluxes (using the coincident CERES cloud property and top-of-the-atmosphere (TOA) flux products) and for averaging the cloud properties and TOA, atmospheric, and surface radiative fluxes over various temporal and spatial scales. CERES attempts to match the observed TOA fluxes with radiative transfer calculations that use as input the CERES cloud products and NOAA National Meteorological Center analyses of temperature and humidity. Slight adjustments in the cloud products are made to obtain agreement of the calculated and observed TOA fluxes. The computed products include shortwave and longwave fluxes from the surface to the TOA. The CERES instantaneous products are averaged on a 1.25-deg latitude-longitude grid, then interpolated to produce global, synoptic maps to TOA fluxes and cloud properties by using 3-hourly, normalized radiances from geostationary meteorological satellites. Surface and atmospheric fluxes are computed by using these interpolated quantities. Clear-sky and total fluxes and cloud properties are then averaged over various scales.

Analysis of energy flow during playground surface impacts.

PubMed

Davidson, Peter L; Wilson, Suzanne J; Chalmers, David J; Wilson, Barry D; Eager, David; McIntosh, Andrew S

2013-10-01

The amount of energy dissipated away from or returned to a child falling onto a surface will influence fracture risk but is not considered in current standards for playground impact-attenuating surfaces. A two-mass rheological computer simulation was used to model energy flow within the wrist and surface during hand impact with playground surfaces, and the potential of this approach to provide insights into such impacts and predict injury risk examined. Acceleration data collected on-site from typical playground surfaces and previously obtained data from children performing an exercise involving freefalling with a fully extended arm provided input. The model identified differences in energy flow properties between playground surfaces and two potentially harmful surface characteristics: more energy was absorbed by (work done on) the wrist during both impact and rebound on rubber surfaces than on bark, and rubber surfaces started to rebound (return energy to the wrist) while the upper limb was still moving downward. Energy flow analysis thus provides information on playground surface characteristics and the impact process, and has the potential to identify fracture risks, inform the development of safer impact-attenuating surfaces, and contribute to development of new energy-based arm fracture injury criteria and tests for use in conjunction with current methods.

Investigations of the electronic and magnetic properties of newly (001) surface LiCrS and LiCrSe half-Heusler compounds

NASA Astrophysics Data System (ADS)

Hussain, Moaid K.

2018-04-01

We analyzed the electronic and magnetic properties of newly (001) surface LiCrS and LiCrSe half-Heusler compounds with the C1b structure, based on calculations of the first principles. We examine the influences of (001) surface and correlation interactions on the structural properties and electricity and magnetism of the bulk and surface (001) LiCrS and LiCrSe half-Heusler compounds with two ideal terminations named Cr-S and li-li and Cr-Se and li-term terminated (001) surfaces, respectively. We noticed that the half-metallicity assured in the bulk is kept at the Cr-S and Cr-Se terminations, with a total spin polarization equal to 100%, with a wide range in the energy gap, and the magnetic moments calculated for both terminations were found to be equal to 29 µB/f.u., which have a great scientifics in varied application. For the li-li and li-term terminations, we noticed that the half-metallicity is destroy with a total spin polarization equal to 84 and 67%, respectively, with a magnetic moment of 25.5 µB/f.u. The calculated magnetic moment of all terminations was found of all the subsurface is close to that of the bulk system and this makes these compounds of maximum benefit in the pilot applications of spintronic systems.

Analysis of Stationary, Photovoltaic-based Surface Power System Designs at the Lunar South Pole

NASA Technical Reports Server (NTRS)

Freeh, Joshua E.

2009-01-01

Combinations of solar arrays and either batteries or regenerative fuel cells are analyzed for a surface power system module at the lunar south pole. The systems are required to produce 5 kW of net electrical power in sunlight and 2 kW of net electrical power during lunar night periods for a 10-year period between 2020 and 2030. Systems-level models for energy conservation, performance, degradation, and mass are used to compare to various systems. The sensitivities of important and/or uncertain variables including battery specific energy, fuel cell operating voltage, and DC-DC converter efficiency are compared to better understand the system. Switching unit efficiency, battery specific energy, and fuel cell operating voltage appear to be important system-level variables for this system. With reasonably sized solar arrays, the regenerative fuel cell system has significantly lower mass than the battery system based on the requirements and assumptions made herein. The total operational time is estimated at about 10,000 hours in battery discharge/fuel cell mode and about 4,000 and 8,000 hours for the battery charge and electrolyzer modes, respectively. The estimated number of significant depth-of-discharge cycles for either energy storage system is less than 100 for the 10-year period.

Image Comparisons of Black Hole vs. Neutron Dark Star by Ray Tracing

NASA Astrophysics Data System (ADS)

Froedge, D. T.

2015-04-01

In previous papers we have discussed the concept of a theory of gravitation with local energy conservation, and the properties of a large neutron star resulting when the energy of gravitation resides locally with the particle mass and not in the gravitational field. A large neutron star's surface radius grows closer to the gravitational radius as the mass increases. Since the localization of energy applies to the photon, they do not decrease energy rising in a gravitational field, and can escape. Photon trajectories in a strong gravitational field can be investigated by the use of ray tracing procedures. Only a fraction of the blackbody radiation emitted from the surface escapes into space (about 0.00004% for Sag A*). Because of the low % of escaping radiation, the heavy neutron stars considered in this paper will be referred to as a Neutron Dark Star (NDS). In contrast to the Black Hole (BH) which should be totally dark inside the photon shadow, the NDS will appear as a fuzzy low luminosity ball. For Sag A* a full width half maximum diameter is about 3.85 Schwarzschild radii inside the shadow. (http://www.arxdtf.org/css/Image%20Comparisons.pdf). The Event Horizon Telescope should be able to distinguish the difference between the theories.

A New Approach for 3D Ocean Reconstruction from Limited Observations

NASA Astrophysics Data System (ADS)

Xiao, X.

2014-12-01

Satellites can measure ocean surface height and temperature with sufficient spatial and temporal resolution to capture mesoscale features across the globe. Measurements of the ocean's interior, however, remain sparse and irregular, thus the dynamical inference of subsurface flows is necessary to interpret surface measurements. The most common (and accurate) approach is to incorporate surface measurements into a data-assimilating forward ocean model, but this approach is expensive and slow, and thus completely impractical for time-critical needs, such as offering guidance to ship-based observational campaigns. Two recently-developed approaches have made use of the apparent partial consistency of upper ocean dynamics with quasigeostrophic flows that take into account surface buoyancy gradients (i.e. the "surface quasigeostrophic" (SQG) model) to "reconstruct" the interior flow from knowledge of surface height and buoyancy. Here we improve on these methods in three ways: (1) we adopt a modal decomposition that represents the surface and interior dynamics in an efficient way, allowing the separation of surface energy from total energy; (2) we make use of instantaneous vertical profile observations (e.g. from ARGO data) to improve the reconstruction of eddy variables at depth; and (3) we use advanced statistical methods to choose the optimal modes for the reconstruction. The method is tested using a series of high horizontal and vertical resolution quasigeostrophic simulation, with a wide range of surface buoyancy and interior potential vorticity gradient combinations. In addtion, we apply the method to output from a very high resolution primitive equation simulation of a forced and dissipated baroclinic front in a channel. Our new method is systematically compared to the existing methods as well. Its advantages and limitations will be discussed.

Effects of copper amine treatments on mechanical, biological and surface/interphase properties of poly (vinyl chloride)/wood composites

NASA Astrophysics Data System (ADS)

Jiang, Haihong

2005-11-01

The copper ethanolamine (CuEA) complex was used as a wood surface modifier and a coupling agent for wood-PVC composites. Mechanical properties of composites, such as unnotched impact strength, flexural strength and flexural toughness, were significantly increased, and fungal decay weight loss was dramatically decreased by wood surface copper amine treatments. It is evident that copper amine was a very effective coupling agent and decay inhibitor for PVC/wood flour composites, especially in high wood flour loading level. A DSC study showed that the heat capacity differences (DeltaCp) of composites before and after PVC glass transition were reduced by adding wood particles. A DMA study revealed that the movements of PVC chain segments during glass transition were limited and obstructed by the presence of wood molecule chains. This restriction effect became stronger by increasing wood flour content and by using Cu-treated wood flour. Wood flour particles acted as "physical cross-linking points" inside the PVC matrix, resulting in the absence of the rubbery plateau of PVC and higher E', E'' above Tg, and smaller tan delta peaks. Enhanced mechanical performances were attributed to the improved wetting condition between PVC melts and wood surfaces, and the formation of a stronger interphase strengthened by chemical interactions between Cu-treated wood flour and the PVC matrix. Contact angles of PVC solution drops on Cu-treated wood surfaces were decreased dramatically compared to those on the untreated surfaces. Acid-base (polar), gammaAB, electron-acceptor (acid) (gamma +), electron-donor (base) (gamma-) surface energy components and the total surface energies increased after wood surface Cu-treatments, indicating a strong tendency toward acid-base or polar interactions. Improved interphase and interfacial adhesion were further confirmed by measuring interfacial shear strength between wood and the PVC matrix.

Superelastic Few-Layer Carbon Foam Made from Natural Cotton for All-Solid-State Electrochemical Capacitors.

PubMed

Lin, Tianquan; Liu, Fengxin; Xu, Feng; Bi, Hui; Du, Yahui; Tang, Yufeng; Huang, Fuqiang

2015-11-18

Flexible/stretchable devices for energy storage are essential for future wearable and flexible electronics. Electrochemical capacitors (ECs) are an important technology for supplement batteries in the energy storage and harvesting field, but they are limited by relatively low energy density. Herein, we report a superelastic foam consisting of few-layer carbon nanowalls made from natural cotton as a good scaffold to growth conductive polymer polyaniline for stretchable, lightweight, and flexible all-solid-state ECs. As-prepared superelastic bulk tubular carbon foam (surface area ∼950 m(2)/g) can withstand >90% repeated compression cycling and support >45,000 times its own weight but no damage. The flexible device has a high specific capacitance of 510 F g(-1), a specific energy of 25.5 Wh kg(-1) and a power density of 28.5 kW kg(-1) in weight of the total electrode materials and withstands 5,000 charging/discharging cycles.

Climate change mitigation by recovery of energy from the water cycle: a new challenge for water management.

PubMed

van der Hoek, J P

2012-01-01

Waternet is responsible for drinking water treatment and distribution, wastewater collection and treatment, and surface water management and control (quality and quantity) in and around Amsterdam. Waternet has the ambition to operate climate neutral in 2020. To realise this ambition, measures are required to compensate for the emission of 53,000 ton CO(2)-eq/year. Energy recovery from the water cycle looks very promising. First, calculations reveal that energy recovery from the water cycle in and around Amsterdam may contribute to a total reduction in greenhouse gas emissions up to 148,000 ton CO(2)-eq/year. The challenge for the coming years is to choose combinations of all the possibilities to fulfil the energy demand as much as possible. Only then the use of fossil fuel can be minimized and inevitable greenhouse gas emissions can be compensated, supporting the target to operate climate neutral in 2020.

Interaction of two walkers: wave-mediated energy and force.

PubMed

Borghesi, Christian; Moukhtar, Julien; Labousse, Matthieu; Eddi, Antonin; Fort, Emmanuel; Couder, Yves

2014-12-01

A bouncing droplet, self-propelled by its interaction with the waves it generates, forms a classical wave-particle association called a "walker." Previous works have demonstrated that the dynamics of a single walker is driven by its global surface wave field that retains information on its past trajectory. Here we investigate the energy stored in this wave field for two coupled walkers and how it conveys an interaction between them. For this purpose, we characterize experimentally the "promenade modes" where two walkers are bound and propagate together. Their possible binding distances take discrete values, and the velocity of the pair depends on their mutual binding. The mean parallel motion can be either rectilinear or oscillating. The experimental results are recovered analytically with a simple theoretical framework. A relation between the kinetic energy of the droplets and the total energy of the standing waves is established.

Toward chemical accuracy in the description of ion-water interactions through many-body representations. Alkali-water dimer potential energy surfaces

NASA Astrophysics Data System (ADS)

Riera, Marc; Mardirossian, Narbe; Bajaj, Pushp; Götz, Andreas W.; Paesani, Francesco

2017-10-01

This study presents the extension of the MB-nrg (Many-Body energy) theoretical/computational framework of transferable potential energy functions (PEFs) for molecular simulations of alkali metal ion-water systems. The MB-nrg PEFs are built upon the many-body expansion of the total energy and include the explicit treatment of one-body, two-body, and three-body interactions, with all higher-order contributions described by classical induction. This study focuses on the MB-nrg two-body terms describing the full-dimensional potential energy surfaces of the M+(H2O) dimers, where M+ = Li+, Na+, K+, Rb+, and Cs+. The MB-nrg PEFs are derived entirely from "first principles" calculations carried out at the explicitly correlated coupled-cluster level including single, double, and perturbative triple excitations [CCSD(T)-F12b] for Li+ and Na+ and at the CCSD(T) level for K+, Rb+, and Cs+. The accuracy of the MB-nrg PEFs is systematically assessed through an extensive analysis of interaction energies, structures, and harmonic frequencies for all five M+(H2O) dimers. In all cases, the MB-nrg PEFs are shown to be superior to both polarizable force fields and ab initio models based on density functional theory. As previously demonstrated for halide-water dimers, the MB-nrg PEFs achieve higher accuracy by correctly describing short-range quantum-mechanical effects associated with electron density overlap as well as long-range electrostatic many-body interactions.

Al-Air Batteries: Fundamental Thermodynamic Limitations from First Principles Theory

NASA Astrophysics Data System (ADS)

Chen, Leanne D.; Noerskov, Jens K.; Luntz, Alan C.

2015-03-01

The Al-air battery possesses high theoretical specific energy (4140 Wh/kg) and is therefore an attractive candidate for vehicle propulsion applications. However, the experimentally observed open-circuit potential is much lower than what thermodynamics predicts, and this potential loss is widely believed to be an effect of corrosion. We present a detailed study of the Al-air battery using density functional theory. The results suggest that the difference between bulk thermodynamic and surface potentials is due to both the effects of asymmetry in multi-electron transfer reactions that define the anodic dissolution of Al and, more importantly, a large chemical step inherent to the formation of bulk Al(OH)3 from surface intermediates. The former results in an energy loss of 3%, while the latter accounts for 14 -29% of the total thermodynamic energy depending on the surface site where dissolution occurs. Therefore, the maximum open-circuit potential of the Al anode is only -1.87 V vs. SHE in the absence of thermal excitations, contrary to -2.34 V predicted by bulk thermodynamics at pH 14.6. This is a fundamental limitation of the system and governs the maximum output potential, which cannot be improved even if corrosion effects were completely suppressed. Supported by the Natural Sciences and Engineering Research Council of Canada and the ReLiable Project (#11-116792) funded by the Danish Council for Strategic Research.

Influence of the impoundment of the Three Gorges Reservoir on the micro-seismicity and the 2013 M5.1 Badong earthquake (Yangtze, China)

NASA Astrophysics Data System (ADS)

Zhang, Huai; Cheng, Huihong; Pang, Yajin; Shi, Yaolin; Yuen, David A.

2016-12-01

On December 16, 2013, right after the Three Gorges Reservoir (TGR) reached its highest annual water level, a powerful M5.1 earthquake occurred in Badong County, China's Hubei Province. The epicenter is 5.5 km away from the upstream boundary and 100 km from the dam. Was this earthquake triggered by the impoundment of the TGR, and what are its subsequences? To answer these questions, we constructed a coupled three-dimensional poroelastic finite element model to examine the ground surface deformation, the Coulomb failure stress change (ΔCFS) due to the variation of elastic stress and pore pressure, and the elastic strain energy potential accumulation in the TGR region upon the occurrence of this event. Our calculated maximum surface deformation values beneath the TGR compare well with GPS observations, which validates our numerical model. At the hypocenter of the earthquake, ΔCFS is around 8.0 ∼ 11.0 kPa, revealing that it may be eventually triggered by the impoundment. We also discovered that the total elastic strain energy potential accumulation due to the impounded water load is around 1.7 × 1012 J, merely equivalent to 0.01% of the total energy released by this event, indicating that this earthquake is predominately controlled by the typical regional tectonic settings as well as the weak fault zones, and the reservoir impoundment might only facilitate its procedure or occurrence. Furthermore, the stress level in this region remains high after this earthquake and the subsequent reservoir-triggered micro-seismicity or even bigger event are highly possible.

Analysis of Immune Complex Structure by Statistical Mechanics and Light Scattering Techniques.

NASA Astrophysics Data System (ADS)

Busch, Nathan Adams

1995-01-01

The size and structure of immune complexes determine their behavior in the immune system. The chemical physics of the complex formation is not well understood; this is due in part to inadequate characterization of the proteins involved, and in part by lack of sufficiently well developed theoretical techniques. Understanding the complex formation will permit rational design of strategies for inhibiting tissue deposition of the complexes. A statistical mechanical model of the proteins based upon the theory of associating fluids was developed. The multipole electrostatic potential for each protein used in this study was characterized for net protein charge, dipole moment magnitude, and dipole moment direction. The binding sites, between the model antigen and antibodies, were characterized for their net surface area, energy, and position relative to the dipole moment of the protein. The equilibrium binding graphs generated with the protein statistical mechanical model compares favorably with experimental data obtained from radioimmunoassay results. The isothermal compressibility predicted by the model agrees with results obtained from dynamic light scattering. The statistical mechanics model was used to investigate association between the model antigen and selected pairs of antibodies. It was found that, in accordance to expectations from thermodynamic arguments, the highest total binding energy yielded complex distributions which were skewed to higher complex size. From examination of the simulated formation of ring structures from linear chain complexes, and from the joint shape probability surfaces, it was found that ring configurations were formed by the "folding" of linear chains until the ends are within binding distance. By comparing the single antigen/two antibody system which differ only in their respective binding site locations, it was found that binding site location influences complex size and shape distributions only when ring formation occurs. The internal potential energy of a ring complex is considerably less than that of the non-associating system; therefore the ring complexes are quite stable and show no evidence of breaking, and collapsing into smaller complexes. The ring formation will occur only in systems where the total free energy of each complex may be minimized. Thus, ring formation will occur even though entropically unfavorable conformations result if the total free energy can be minimized by doing so.

Experimental and numerical investigations of the impingement of an oblique liquid jet onto a superhydrophobic surface: energy transformation

NASA Astrophysics Data System (ADS)

Kibar, Ali

2016-02-01

This study presents the theory of impinging an oblique liquid jet onto a vertical superhydrophobic surface based on both experimental and numerical results. A Brassica oleracea leaf with a 160° apparent contact angle was used for the superhydrophobic surface. Distilled water was sent onto the vertical superhydrophobic surface in the range of 1750-3050 Reynolds number, with an inclination angle of 20°-40°, using a circular glass tube with a 1.75 mm inner diameter. The impinging liquid jet spread onto the surface governed by the inertia of the liquid and then reflected off the superhydrophobic surface due to the surface energy of the spreading liquid. Two different energy approaches, which have time-scale and per-unit length, were performed to determine transformation of the energy. The kinetic energy of the impinging liquid jet was transformed into the surface energy with an increasing interfacial surface area between the liquid and air during spreading. Afterwards, this surface energy of the spreading liquid was transformed into the reflection kinetic energy.

Origins of Fermi-level pinning on GaN and InN polar and nonpolar surfaces

NASA Astrophysics Data System (ADS)

Segev, D.; Van de Walle, C. G.

2006-10-01

Using band structure and total energy methods, we study the atomic and electronic structures of the polar (+c and - c plane) and nonpolar (a and m plane) surfaces of GaN and InN. We identify two distinct microscopic origins for Fermi-level pinning on GaN and InN, depending on surface stoichiometry and surface polarity. At moderate Ga/N ratios unoccupied gallium dangling bonds pin the Fermi level on n-type GaN at 0.5 0.7 eV below the conduction-band minimum. Under highly Ga-rich conditions metallic Ga adlayers lead to Fermi-level pinning at 1.8 eV above the valence-band maximum. We also explain the source of the intrinsic electron accumulation that has been universally observed on polar InN surfaces. It is caused by In-In bonds leading to occupied surface states above the conduction-band minimum. We predict that such a charge accumulation will be absent on the nonpolar surfaces of InN, when prepared under specific conditions.

Xenon Sputter Yield Measurements for Ion Thruster Materials

NASA Technical Reports Server (NTRS)

Williams, John D.; Gardner, Michael M.; Johnson, Mark L.; Wilbur, Paul J.

2003-01-01

In this paper, we describe a technique that was used to measure total and differential sputter yields of materials important to high specific impulse ion thrusters. The heart of the technique is a quartz crystal monitor that is swept at constant radial distance from a small target region where a high current density xenon ion beam is aimed. Differential sputtering yields were generally measured over a full 180 deg arc in a plane that included the beam centerline and the normal vector to the target surface. Sputter yield results are presented for a xenon ion energy range from 0.5 to 10 keV and an angle of incidence range from 0 deg to 70 deg from the target surface normal direction for targets consisting of molybdenum, titanium, solid (Poco) graphite, and flexible graphite (grafoil). Total sputter yields are calculated using a simple integration procedure and comparisons are made to sputter yields obtained from the literature. In general, the agreement between the available data is good. As expected for heavy xenon ions, the differential and total sputter yields are found to be strong functions of angle of incidence. Significant under- and over-cosine behavior is observed at low- and high-ion energies, respectively. In addition, strong differences in differential yield behavior are observed between low-Z targets (C and Ti) and high-Z targets (Mo). Curve fits to the differential sputter yield data are provided. They should prove useful to analysts interested in predicting the erosion profiles of ion thruster components and determining where the erosion products re-deposit.

Surface, electrical and mechanical modifications of PMMA after implantation with laser produced iron plasma ions

NASA Astrophysics Data System (ADS)

Ahmed, Qazi Salman; Bashir, Shazia; Jalil, Sohail Abdul; Shabbir, Muhammad Kaif; Mahmood, Khaliq; Akram, Mahreen; Khalid, Ayesha; Yaseen, Nazish; Arshad, Atiqa

2016-07-01

Laser Produced Plasma (LPP) was employed as an ion source for the modifications in surface, electrical and mechanical properties of poly methyl (methacrylate) PMMA. For this purpose Nd:YAG laser (532 nm, 6 ns, 10 Hz) at a fluence of 12.7 J/cm2 was employed to generate Fe plasma. The fluence and energy measurements of laser produced Fe plasma ions were carried out by employing Thomson Parabola Technique in the presence of magnetic field strength of 0.5 T, using CR-39 as Solid State Nuclear Track Detector (SSNTD). It has been observed that ion fluence ejecting from ablated plasma was maximum at an angle of 5° with respect to the normal to the Fe target surface. PMMA substrates were irradiated with Fe ions of constant energy of 0.85 MeV at various ion fluences ranging from 3.8 × 106 ions/cm2 to 1.8 × 108 ions/cm2 controlled by varying laser pulses from 3000 to 7000. Optical microscope and Scanning Electron Microscope (SEM) were utilized for the analysis of surface features of irradiated PMMA. Results depicted the formation of chain scission, crosslinking, dendrites and star like structures. To explore the electrical behavior, four probe method was employed. The electrical conductivity of ion irradiated PMMA was increased with increasing ion fluence. The surface hardness was measured by shore D hardness tester and results showed the monotonous increment in surface hardness with increasing ion fluence. The increasing trend of surface hardness and electrical conductivity with increasing Fe ion fluence has been well correlated with the surface morphology of ion implanted PMMA. The temperature rise of PMMA surface due to Fe ion irradiation is evaluated analytically and comes out to be in the range of 1.72 × 104 to 1.82 × 104 K. The values of total Linear Energy Transfer (LET) or stopping power of 0.8 MeV Fe ions in PMMA is 61.8 eV/Å and their range is 1.34 μm evaluated by SRIM simulation.

Adsorption and transport of charged vs. neutral hydrophobic molecules at the membrane of murine erythroleukemia (MEL) cells.

PubMed

Zeng, Jia; Eckenrode, Heather M; Dai, Hai-Lung; Wilhelm, Michael J

2015-03-01

The adsorption and transport of hydrophobic molecules at the membrane surface of pre- and post-DMSO induced differentiated murine erythroleukemia (MEL) cells were examined by time- and wavelength-resolved second harmonic light scattering. Two medium (<600 Da) hydrophobic molecules, cationic malachite green (MG) and neutral bromocresol purple (BCP), were investigated. While it was observed that the MG cation adsorbs onto the surface of the MEL cell, neutral BCP does not. It is suggested that an electrostatic interaction between the opposite charges of the cation and the MEL cell surface is the primary driving force for adsorption. Comparisons of adsorption density and free energy, measured at different pH and cell morphology, indicate that the interaction is predominantly through sialic acid carboxyl groups. MG cation adsorption densities have been determined as (0.6±0.3)×10(6) μm(-2) on the surface of undifferentiated MEL cells, and (1.8±0.5)×10(7) μm(-2) on differentiated MEL cells, while the deduced adsorption free energies are effectively identical (ca. -10.9±0.1 and -10.8±0.1 kcal mol(-1), respectively). The measured MG densities indicate that the total number of surface carboxyl groups is largely conserved following differentiation, and therefore the density of carboxylic groups is much larger on the differentiated cell surface than the undifferentiated one. Finally, in contrast to synthetic liposomes and bacterial membranes, surface adsorbed MG cations are unable to traverse the MEL cell membrane. Copyright © 2015 Elsevier B.V. All rights reserved.

Carbonation of wollastonite(001) competing hydration: microscopic insights from ion spectroscopy and density functional theory.

PubMed

Longo, Roberto C; Cho, Kyeongjae; Brüner, Philipp; Welle, Alexander; Gerdes, Andreas; Thissen, Peter

2015-03-04

In this paper, we report about the influence of the chemical potential of water on the carbonation reaction of wollastonite (CaSiO3) as a model surface of cement and concrete. Total energy calculations based on density functional theory combined with kinetic barrier predictions based on nudge elastic band method show that the exposure of the water-free wollastonite surface to CO2 results in a barrier-less carbonation. CO2 reacts with the surface oxygen and forms carbonate (CO3(2-)) complexes together with a major reconstruction of the surface. The reaction comes to a standstill after one carbonate monolayer has been formed. In case one water monolayer is covering the wollastonite surface, the carbonation is no more barrier-less, yet ending in a localized monolayer. Covered with multilayers of water, the thermodynamic ground state of the wollastonite completely changes due to a metal-proton exchange reaction (also called early stage hydration) and Ca(2+) ions are partially removed from solid phase into the H2O/wollastonite interface. Mobile Ca(2+) reacts again with CO2 and forms carbonate complexes, ending in a delocalized layer. By means of high-resolution time-of-flight secondary-ion mass spectrometry images, we confirm that hydration can lead to a partially delocalization of Ca(2+) ions on wollastonite surfaces. Finally, we evaluate the impact of our model surface results by the meaning of low-energy ion-scattering spectroscopy combined with careful discussion about the competing reactions of carbonation vs hydration.

Composite fabrication and polymer modification using neoteric solvents

NASA Astrophysics Data System (ADS)

Eastman, Scott A.

This thesis is divided into two research initiatives: The fabrication and study of bulk, co-continuous, cellulosic-polymer composites with the aid of supercritical CO2 (SC CO2); and the study of poly(vinyl alcohol) (PVOH) modification and surface activity in ionic liquids. The first part of this thesis utilizes the tunable solubility, gas-like diffusivity, and omniphilic wettability of SC CO2 to incorporate and subsequently polymerize silicone and poly(enemer) prepolymer mixtures throughout various cellulosic substrates. Chapters two and three investigate the mechanical properties of these composites and demonstrate that nearly every resulting composite demonstrates an improved flexural modulus and energy release rate upon splitting. Fire resistance of these composites was also investigated and indicates that the heat release rate, total heat released, and char yield were significantly improved upon for all silicone composites compared to the untreated cellulosic material. Chapter four looks specifically at aspen-silicone composites for thermo-oxidative studies under applied loads in order to study the effect of silicone incorporation on the failure kinetics of aspen. The aspen-silicone composites tested under these conditions demonstrated significantly longer lifetimes under the same loading and heating conditions compared with untreated aspen. The second part of this thesis focuses on studying ionic liquids as potentially useful solvents and reaction media for poly(vinyl alcohol). Two ionic liquids (1-Butyl-3-methylimidizolium chloride and tributylethylphosphonium diethylphosphate) were found to readily dissolve PVOH. More importantly, we have demonstrated that these solvents can be used as inert reaction media for PVOH modification. Both ionic liquids were found to facilitate the quantitative esterification of PVOH, while only the phosphonium ionic liquid supports the quantitative urethanation of the polymer. In an attempt to tune the surface properties of ionic liquid/polymer solutions, PVOH was also partially esterified with low surface energy substituents. Both surface tension and surface composition of the ionic liquid/polymer solutions can be manipulated by the stoichiometric addition of low surface energy acid chlorides. This work on the modification of PVOH can be directly applied to the modification of polysaccharides such as cellulose which could have important implications from a sustainability and energy standpoint.

Adsorption of benzyldimethylhexadecylammonium chloride at the hydrophobic silica-water interface studied by total internal reflection Raman spectroscopy: effects of silica surface properties and metal salt addition.

PubMed

Grenoble, Zlata; Baldelli, Steven

2013-08-29

The adsorption of the cationic surfactant benzyldimethylhexadecylammonium (BDMHA(+)) chloride was studied at an octadecyltrichlorosilane (OTS)-monolayer-modified silica-water interface by Raman spectroscopy in total internal reflection (TIR) geometry. The present study demonstrates the capabilities of this spectroscopic technique to evaluate thermodynamic and kinetic BDMHA(+)Cl(-) adsorption properties at the hydrophobic silica surface. The surface coverage of BDMHA(+) decreased by 50% at the hydrophobic OTS-silica surface relative to the surface coverage on bare silica; the dominating driving mechanisms for surfactant adsorption were identified as hydrophobic effects and head group charge screening by the electrolyte counterions. Addition of magnesium metal salt (MgCl2) to the aqueous solution (∼ neutral pH) lowered the surface coverage and moderately increased the Langmuir adsorption constants relative to those of the pure surfactant. These trends were previously observed at the hydrophilic, negatively charged silica surface but with a smaller change in the Gibbs free energy of adsorption at the hydrophobic silica surface. The hydrophobic OTS-silica surface properties resulted in shorter times for the surfactant to reach steady-state adsorption conditions compared to the slow adsorption kinetics previously seen with the surfactant at the hydrophilic surface. Adsorption isotherms, based on Raman signal intensities from spectral analysis, were developed according to the Langmuir adsorption model for the pure surfactant at the OTS-silica-water interface; the modified Langmuir model was applied to the surfactant adsorption in the presence of 5, 10, 50, and 100 mM magnesium chloride. Spectral analysis of the Raman scattering intensities and geometric considerations suggests a hemimicelle-type surface aggregate as the most likely surfactant structure at the OTS-silica surface. The different kinetics observed at the hydrophilic versus the hydrophobic silica surface further indicate that the surface charge and potential influence the surfactant diffusion and kinetic rates of adsorption at the silica-water interface.

Practice of Meteorological Services in Turpan Solar Eco-City in China (Invited)

NASA Astrophysics Data System (ADS)

Shen, Y.; Chang, R.; He, X.; Jiang, Y.; Zhao, D.; Ma, J.

2013-12-01

Turpan Solar Eco-City is located in Gobi in Northwest China, which is one of the National New Energy Demonstration Urban. The city was planed and designed from October of 2008 and constructed from May of 2010, and the first phase of the project has been completed by October of 2013. Energy supply in Turpan Solar Eco-City is mainly from PV power, which is installed in all of the roof and the total capacity is 13.4MW. During the planning and designing of the city, and the running of the smart grid, meteorological services have played an important role. 1) Solar Energy Resource Assessment during Planning Phase. According to the observed data from meteorological stations in recent 30 years, solar energy resource was assessed and available PV power generation capacity was calculated. The results showed that PV power generation capacity is 1.3 times the power consumption, that is, solar energy resource in Turpan is rich. 2) Key Meteorological Parameters Determination for Architectural Design. A professional solar energy resource station was constructed and the observational items included Global Horizontal Irradiance, Inclined Total Solar Irradiance at 30 degree, Inclined Total Solar Irradiance at local latitude, and so on. According these measured data, the optical inclined angle for PV array was determined, that is, 30 degree. The results indicated that the annual irradiation on inclined plane with optimal angle is 1.4% higher than the inclined surface with latitude angle, and 23.16% higher than the horizontal plane. The diffuse ratio and annual variation of the solar elevation angle are two major factors that influence the irradiation on inclined plane. 3) Solar Energy Resource Forecast for Smart Grid. Weather Research Forecast (WRF) model was used to forecast the hourly solar radiation of future 72 hours and the measured irradiance data was used to forecast the minutely solar radiation of future 4 hours. The forecast results were submitted to smart grid and used to regulate the local grid and the city gird.

Tailoring graphene-based electrodes from semiconducting to metallic to increase the energy density in supercapacitors.

PubMed

Vatamanu, Jenel; Ni, Xiaojuan; Liu, Feng; Bedrov, Dmitry

2015-11-20

The semiconducting character of graphene and some carbon-based electrodes can lead to noticeably lower total capacitances and stored energy densities in electric double layer (EDL)capacitors. This paper discusses the chemical and electronic structure modifications that enhance the available energy bands, density of states and quantum capacitance of graphene substrates near the Fermi level, therefore restoring the conducting character of these materials. The doping of graphene with p or n dopants, such as boron and nitrogen atoms, or the introduction of vacancy defects that introduce zigzag edges, can significantly increase the quantum capacitance within the potential range of interest for the energy storage applications by either shifting the Dirac point away from the Fermi level or by eliminating the Dirac point. We show that a combination of doping and vacancies at realistic concentrations is sufficient to increase the capacitance of a graphene-based electrode to within 1 μF cm(−2) from that of a metallic surface.Using a combination of ab initio calculations and classical molecular dynamics simulations we estimate how the changes in the quantum capacitance of these electrode materials affect the total capacitance stored by the open structure EDL capacitors containing room temperature ionic liquid electrolytes.

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

NASA Technical Reports Server (NTRS)

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

2004-01-01

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

Constrained Total Energy Expenditure and Metabolic Adaptation to Physical Activity in Adult Humans.

PubMed

Pontzer, Herman; Durazo-Arvizu, Ramon; Dugas, Lara R; Plange-Rhule, Jacob; Bovet, Pascal; Forrester, Terrence E; Lambert, Estelle V; Cooper, Richard S; Schoeller, Dale A; Luke, Amy

2016-02-08

Current obesity prevention strategies recommend increasing daily physical activity, assuming that increased activity will lead to corresponding increases in total energy expenditure and prevent or reverse energy imbalance and weight gain [1-3]. Such Additive total energy expenditure models are supported by exercise intervention and accelerometry studies reporting positive correlations between physical activity and total energy expenditure [4] but are challenged by ecological studies in humans and other species showing that more active populations do not have higher total energy expenditure [5-8]. Here we tested a Constrained total energy expenditure model, in which total energy expenditure increases with physical activity at low activity levels but plateaus at higher activity levels as the body adapts to maintain total energy expenditure within a narrow range. We compared total energy expenditure, measured using doubly labeled water, against physical activity, measured using accelerometry, for a large (n = 332) sample of adults living in five populations [9]. After adjusting for body size and composition, total energy expenditure was positively correlated with physical activity, but the relationship was markedly stronger over the lower range of physical activity. For subjects in the upper range of physical activity, total energy expenditure plateaued, supporting a Constrained total energy expenditure model. Body fat percentage and activity intensity appear to modulate the metabolic response to physical activity. Models of energy balance employed in public health [1-3] should be revised to better reflect the constrained nature of total energy expenditure and the complex effects of physical activity on metabolic physiology. Copyright © 2016 Elsevier Ltd. All rights reserved.

On the modeling of wave-enhanced turbulence nearshore

NASA Astrophysics Data System (ADS)

Moghimi, Saeed; Thomson, Jim; Özkan-Haller, Tuba; Umlauf, Lars; Zippel, Seth

2016-07-01

A high resolution k-ω two-equation turbulence closure model, including surface wave forcing was employed to fully resolve turbulence dissipation rate profiles close to the ocean surface. Model results were compared with observations from Surface Wave Instrument Floats with Tracking (SWIFTs) in the nearshore region at New River Inlet, North Carolina USA, in June 2012. A sensitivity analysis for different physical parameters and wave and turbulence formulations was performed. The flux of turbulent kinetic energy (TKE) prescribed by wave dissipation from a numerical wave model was compared with the conventional prescription using the wind friction velocity. A surface roughness length of 0.6 times the significant wave height was proposed, and the flux of TKE was applied at a distance below the mean sea surface that is half of this roughness length. The wave enhanced layer had a total depth that is almost three times the significant wave height. In this layer the non-dimensionalized Terray scaling with power of - 1.8 (instead of - 2) was applicable.

Seasonal Evolution and Interannual Variability of the Local Solar Energy Absorbed by the Arctic Sea Ice-Ocean System

NASA Technical Reports Server (NTRS)

Perovich, Donald K.; Nghiem, Son V.; Markus, Thorsten; Schwieger, Axel

2007-01-01

The melt season of the Arctic sea ice cover is greatly affected by the partitioning of the incident solar radiation between reflection to the atmosphere and absorption in the ice and ocean. This partitioning exhibits a strong seasonal cycle and significant interannual variability. Data in the period 1998, 2000-2004 were analyzed in this study. Observations made during the 1997-1998 SHEBA (Surface HEat Budget of the Arctic Ocean) field experiment showed a strong seasonal dependence of the partitioning, dominated by a five-phase albedo evolution. QuikSCAT scatterometer data from the SHEBA region in 1999-2004 were used to further investigate solar partitioning in summer. The time series of scatterometer data were used to determine the onset of melt and the beginning of freezeup. This information was combined with SSM/I-derived ice concentration, TOVS-based estimates of incident solar irradiance, and SHEBA results to estimate the amount of solar energy absorbed in the ice-ocean system for these years. The average total solar energy absorbed in the ice-ocean system from April through September was 900 MJ m(sup -2). There was considerable interannual variability, with a range of 826 to 1044 MJ m(sup -2). The total amount of solar energy absorbed by the ice and ocean was strongly related to the date of melt onset, but only weakly related to the total duration of the melt season or the onset of freezeup. The timing of melt onset is significant because the incident solar energy is large and a change at this time propagates through the entire melt season, affecting the albedo every day throughout melt and freezeup.

Solvation Free Energies of Alanine Peptides: The Effect of Flexibility

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

Kokubo, Hironori; Harris, Robert C.; Asthagiri, Dilip

The electrostatic (?Gel), cavity-formation (?Gvdw), and total (?G) solvation free energies for 10 alanine peptides ranging in length (n) from 1 to 10 monomers were calculated. The free energies were computed both with xed, extended conformations of the peptides and again for some of the peptides without constraints. The solvation free energies, ?Gel, ?Gvdw, and ?G, were found to be linear in n, with the slopes of the best-fit lines being gamma_el, gamma_vdw, and gamma, respectively. Both gamma_el and gamma were negative for fixed and flexible peptides, and gamma_vdw was negative for fixed peptides. That gamma_vdw was negative was surprising,more » as experimental data on alkanes, theoretical models, and MD computations on small molecules and model systems generally suggest that gamma_vdw should be positive. A negative gamma_vdw seemingly contradicts the notion that ?Gvdw drives the initial collapse of the protein when it folds by favoring conformations with small surface areas, but when we computed ?Gvdw for the flexible peptides, thereby allowing the peptides to assume natural ensembles of more compact conformations, gamma-vdw was positive. Because most proteins do not assume extended conformations, a ?Gvdw that increases with increasing surface area may be typical for globular proteins. An alternative hypothesis is that the collapse is driven by intramolecular interactions. We show that the intramolecular van der Waal's interaction energy is more favorable for the flexible than for the extended peptides, seemingly favoring this hypothesis, but the large fluctuations in this energy may make attributing the collapse of the peptide to this intramolecular energy difficult.« less

Large-scale circulation associated with moisture intrusions into the Arctic during winter

NASA Astrophysics Data System (ADS)

Woods, Cian; Caballero, Rodrigo; Svensson, Gunilla

2014-05-01

Observations during recent decades show that there is a greater near surface warming occurring in the Arctic, particularly during winter, than at lower latitudes. Understanding the mechanisms controlling surface temperature in the Arctic is therefore an important priority in climate research. The surface energy budget is a key proximate control on Arctic surface temperature. During winter, insolation is low or absent and the atmospheric boundary layer is typically very stable, limiting turbulent hear exchange, so that the surface energy budget is almost entirely governed by longwave radiation. The net surface longwave radiation (NetLW) at this time has a strikingly bimodal distribution: conditions oscillate between a 'radiatively clear' state with rapid surface heat loss and a "moist cloudy" state with NetLW ˜ 0 W m-2. Each state can persist for days or weeks at a time but transitions between them happen in a matter of hours. This distribution of NetLW has important implications for the Arctic climate, as even a small shift in the frequency of occupancy of each state would be enough to significantly affect the overall surface energy budget and thus winter sea ice thickness. The clear and cloudy states typically occur during periods of relatively high and low surface pressure respectively, suggesting a link with synoptic-scale dynamics. This suggestion is consistent with previous studies indicating that the formation of low-level and mid-level clouds over the Arctic Ocean is typically associated with cyclonic activity and passing frontal systems . More recent work has shown that intense filamentary moisture intrusion events are a common feature in the Arctic and can induce large episodic increases of longwave radiation into the surface. The poleward transport of water vapor across 70N during boreal winter is examined in the ERA-Interim reanalysis product and 16 of the Coupled Model Intercomparison Project Phase 5 (CMIP5) models, focusing on intense moisture intrusion events. A total of 298 events are objectively identified between 1990 and 2010 in the reanalysis dataset, an average of 14 per season, accounting for 28% of the total poleward moisture transport across 70N. Composites of sea level pressure and potential temperature on the 2 potential vorticity unit surface during intrusions show a large-scale blocking pattern to the east of each basin, deflecting midlatitude cyclones and their associated moisture poleward. The interannual variability of intrusions is strongly correlated with variability in winter-mean surface downward longwave radiation and skin temperature averaged over the Arctic. The 16 CMIP5 models are validated with respect to the reanalysis dataset and a subset of 7 models is chosen as best representing intrusions. Intrusions in the representative concentration pathway 8.5 scenario (RCP8.5) from these 7 models are analyzed between 2060 and 2100. Positive trends in the moisture transported by intrusions are noted. The mechanisms behind these trends are examined in each of the models, dynamically and thermodynamically, with regard to the positioning of the storm track and climatological jets in a moistening atmosphere.

Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo.

PubMed

Parsons, Neal; Levin, Deborah A; van Duin, Adri C T; Zhu, Tong

2014-12-21

The Direct Simulation Monte Carlo (DSMC) method typically used for simulating hypersonic Earth re-entry flows requires accurate total collision cross sections and reaction probabilities. However, total cross sections are often determined from extrapolations of relatively low-temperature viscosity data, so their reliability is unknown for the high temperatures observed in hypersonic flows. Existing DSMC reaction models accurately reproduce experimental equilibrium reaction rates, but the applicability of these rates to the strong thermal nonequilibrium observed in hypersonic shocks is unknown. For hypersonic flows, these modeling issues are particularly relevant for nitrogen, the dominant species of air. To rectify this deficiency, the Molecular Dynamics/Quasi-Classical Trajectories (MD/QCT) method is used to accurately compute collision and reaction cross sections for the N2(Σg+1)-N2(Σg+1) collision pair for conditions expected in hypersonic shocks using a new potential energy surface developed using a ReaxFF fit to recent advanced ab initio calculations. The MD/QCT-computed reaction probabilities were found to exhibit better physical behavior and predict less dissociation than the baseline total collision energy reaction model for strong nonequilibrium conditions expected in a shock. The MD/QCT reaction model compared well with computed equilibrium reaction rates and shock-tube data. In addition, the MD/QCT-computed total cross sections were found to agree well with established variable hard sphere total cross sections.