Dynamics of heat storage in evapotranspiration estimate

USDA-ARS?s Scientific Manuscript database

One of the widely discussed reasons for a lack of surface energy balance closure when using eddy covariance is neglect of storage term elements. Storage as related to the surface energy balance refers to all heat stored below the observation level of eddies. It represents the sum of several componen...

Surface energy budget and turbulent fluxes at Arctic terrestrial sites

NASA Astrophysics Data System (ADS)

Grachev, Andrey; Persson, Ola; Uttal, Taneil; Konopleva-Akish, Elena; Crepinsek, Sara; Cox, Christopher; Fairall, Christopher; Makshtas, Alexander; Repina, Irina

2017-04-01

Determination of the surface energy budget (SEB) and all SEB components at the air-surface interface are required in a wide variety of applications including atmosphere-land/snow simulations and validation of the surface fluxes predicted by numerical models over different spatial and temporal scales. Here, comparisons of net surface energy budgets at two Arctic sites are made using long-term near-continuous measurements of hourly averaged surface fluxes (turbulent, radiation, and soil conduction). One site, Eureka (80.0 N; Nunavut, Canada), is located in complex topography near a fjord about 200 km from the Arctic Ocean. The other site, Tiksi (71.6 N; Russian East Siberia), is located on a relatively flat coastal plain less than 1 km from the shore of Tiksi Bay, a branch of the Arctic Ocean. We first analyzed diurnal and annual cycles of basic meteorological parameters and key SEB components at these locations. Although Eureka and Tiksi are located on different continents and at different latitudes, the annual course of the surface meteorology and SEB components are qualitatively similar. Surface energy balance closure is a formulation of the conservation of energy principle. Our direct measurements of energy balance for both Arctic sites show that the sum of the turbulent sensible and latent heat fluxes and the ground (conductive) heat flux systematically underestimate the net radiation by about 25-30%. This lack of energy balance closure is a fundamental and pervasive problem in micrometeorology. We discuss a variety of factors which may be responsible for the lack of SEB closure. In particular, various storage terms (e.g., air column energy storage due to radiative and/or sensible heat flux divergence, ground heat storage above the soil flux plate, energy used in photosynthesis, canopy biomass heat storage). For example, our observations show that the photosynthesis storage term is relatively small (about 1-2% of the net radiation), but about 8-12% of the imbalance magnitude. All turbulent fluxes are highly correlated with net radiation because this balance between solar and longwave radiation is the principal energy source for daytime surface warming, evaporation, and photosynthesis. We find that turbulent fluxes of carbon dioxide and sensible heat are closely linked and, on average, change sign synchronously during the diurnal and annual cycles. The work is supported by the NOAA Climate Program Office, the U.S. National Science Foundation (NSF) with award ARC 11-07428, and by the U.S. Civilian Research & Development Foundation (CRDF) with award RUG1-2976-ST-10.

Spherical and hyperspherical harmonics representation of van der Waals aggregates

NASA Astrophysics Data System (ADS)

Lombardi, Andrea; Palazzetti, Federico; Aquilanti, Vincenzo; Grossi, Gaia; Albernaz, Alessandra F.; Barreto, Patricia R. P.; Cruz, Ana Claudia P. S.

2016-12-01

The representation of the potential energy surfaces of atom-molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim, the choice of a proper set of coordinates is a necessary precondition. Here we illustrate a description in terms of hyperspherical coordinates and the expansion of the intermolecular interaction energy in terms of hypersherical harmonics, as a general method for building potential energy surfaces suitable for molecular dynamics simulations of van der Waals aggregates. Examples for the prototypical case diatomic-molecule-diatomic-molecule interactions are shown.

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

DTIC Science & Technology

2012-08-01

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

Stability of flat zero-energy states at the dirty surface of a nodal superconductor

NASA Astrophysics Data System (ADS)

Ikegaya, Satoshi; Asano, Yasuhiro

2017-06-01

We discuss the stability of highly degenerate zero-energy states that appear at the surface of a nodal superconductor preserving time-reversal symmetry. The existence of such surface states is a direct consequence of the nontrivial topological numbers defined in the restricted Brillouin zones in the clean limit. In experiments, however, potential disorder is inevitable near the surface of a real superconductor, which may lift the high degeneracy at zero energy. We show that an index defined in terms of the chiral eigenvalues of the zero-energy states can be used to measure the degree of degeneracy at zero energy in the presence of potential disorder. We also discuss the relationship between the index and the topological numbers.

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

NASA Astrophysics Data System (ADS)

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

2000-06-01

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

Assessing the Impact of Urbanization Using Remote Sensing On A Global Scale, Past Present And Future Directions

NASA Astrophysics Data System (ADS)

Luvall, J. C.

2016-12-01

It is estimated that by the year 2025, 80% of the world's population will live in cities. This conversion of the natural landscape vegetation into man-made urban structures such as roads and buildings drastically alter the regional surface energy budgets, hydrology, precipitation patterns, and meteorology. The urban heat island (UHI) results from the energy that is absorbed by man-made materials during the day and is released at night resulting in the heating of the air within the urban area. The magnitude of the air temperature differences between the urban and surrounding countryside can be 2-8 o C. The UHI was one of the earliest recognized and measured phenomena of urbanization which was reported as early as 1833 for London (Howard, 1833) and 1862 for Paris. Research studies from many cities have documented that these effects range from decreases in air quality, increased energy consumption, and alteration of regional climate to direct effects on human health. To understand why the UHI phenomena exists, it is useful to define the surface in terms of the surface energy budget. Surface temperature and albedo are major components of the surface energy budget. Knowledge of it is important in any attempt to describe the radiative and mass fluxes that occur at the surface. Use of energy terms in modeling surface energy budgets allows the direct comparison of various land surfaces encountered in an urban landscape, from vegetated (forest and herbaceous) to non-vegetated (bare soil, roads, and buildings). These terms are also easily measured using remote sensing from aircraft or satellite platforms allowing one to examine the spatial variability of the urban surface. Planned NASA space borne missions include an ECOsystem Spaceborne Thermal Radiometer Experiment on Space Station (ECOSTRESS) a five channel, 37x 50m resolution thermal instrument on space station and a Hyperspectral Infrared Imager (HyspIRI), a 30m resolution hyperspectral and 60m resolution multispectral channel mid/thermal infrared instrument. These instruments build on a long heritage of NASA funded research using aircraft based urban remote sensing instruments to develop techniques for assessing the UHI. HyspIRI will provide the global datasets necessary to monitor and study the impacts of urbanization on a global scale.

Dynamics of an optically confined nanoparticle diffusing normal to a surface.

PubMed

Schein, Perry; O'Dell, Dakota; Erickson, David

2016-06-01

Here we measure the hindered diffusion of an optically confined nanoparticle in the direction normal to a surface, and we use this to determine the particle-surface interaction profile in terms of the absolute height. These studies are performed using the evanescent field of an optically excited single-mode silicon nitride waveguide, where the particle is confined in a height-dependent potential energy well generated from the balance of optical gradient and surface forces. Using a high-speed cmos camera, we demonstrate the ability to capture the short time-scale diffusion dominated motion for 800-nm-diam polystyrene particles, with measurement times of only a few seconds per particle. Using established theory, we show how this information can be used to estimate the equilibrium separation of the particle from the surface. As this measurement can be made simultaneously with equilibrium statistical mechanical measurements of the particle-surface interaction energy landscape, we demonstrate the ability to determine these in terms of the absolute rather than relative separation height. This enables the comparison of potential energy landscapes of particle-surface interactions measured under different experimental conditions, enhancing the utility of this technique.

Assimilation of Goes-Derived Skin Temperature Tendencies into Mesoscale Models to Improve Forecasts of near Surface Air Temperature and Mixing Ratio

NASA Technical Reports Server (NTRS)

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

1998-01-01

A technique has been developed for assimilating GOES-FR skin temperature tendencies into the surface energy budget equation of a mesoscale model so that the simulated rate of temperature chance closely agrees with the satellite observations. A critical assumption of the technique is that the availability of moisture (either from the soil or vegetation) is the least known term in the model's surface energy budget. Therefore, the simulated latent heat flux, which is a function of surface moisture availability, is adjusted based upon differences between the modeled and satellite-observed skin temperature tendencies. An advantage of this technique is that satellite temperature tendencies are assimilated in an energetically consistent manner that avoids energy imbalances and surface stability problems that arise from direct assimilation of surface shelter temperatures. The fact that the rate of change of the satellite skin temperature is used rather than the absolute temperature means that sensor calibration is not as critical. An advantage of this technique for short-range forecasts (0-48 h) is that it does not require a complex land-surface formulation within the atmospheric model. As a result, the need to specify poorly known soil and vegetative characteristics is eliminated. The GOES assimilation technique has been incorporated into the PSU/NCAR MM5. Results will be presented to demonstrate the ability of the assimilation scheme to improve short- term (0-48h) simulations of near-surface air temperature and mixing ratio during the warm season for several selected cases which exhibit a variety of atmospheric and land-surface conditions. In addition, validation of terms in the simulated surface energy budget will be presented using in situ data collected at the Southern Great Plains (SGP) Cloud And Radiation Testbed (CART) site as part of the Atmospheric Radiation Measurements Program (ARM).

Classical theory of atom-surface scattering: The rainbow effect

NASA Astrophysics Data System (ADS)

Miret-Artés, Salvador; Pollak, Eli

2012-07-01

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

Classical theory of atom-surface scattering: The rainbow effect

NASA Astrophysics Data System (ADS)

Miret-Artés, Salvador; Pollak, Eli

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

Topography and surface energy dependent calcium phosphate formation on Sol-Gel derived TiO2 coatings.

PubMed

Järn, Mikael; Areva, Sami; Pore, Viljami; Peltonen, Jouko; Linden, Mika

2006-09-12

Heterogeneous nucleation and growth of calcium phosphate (CaP) on sol-gel derived TiO(2) coatings was investigated in terms of surface topography and surface energy. The topography of the coatings was derived from AFM measurements, while the surface energy was determined with contact angle measurements. The degree of precipitation was examined with scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). The precipitation of CaP was found to be dependent on both topography and surface energy. A high roughness value when combining the RMS roughness parameter S(q) with the number of local maxima per unit area parameter S(ds) enhances CaP formation. The hydrophilicity of the coating was also found to be of importance for CaP formation. We suggest that the water contact angle, which is a direct measure of the hydrophilicity of the surface, may be used to evaluate the surface energy dependent precipitation kinetics rather than using the often applied Lewis base parameter.

The power of runoff

NASA Astrophysics Data System (ADS)

Wörman, A.; Lindström, G.; Riml, J.

2017-05-01

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

Theophylline cocrystals prepared by spray drying: physicochemical properties and aerosolization performance.

PubMed

Alhalaweh, Amjad; Kaialy, Waseem; Buckton, Graham; Gill, Hardyal; Nokhodchi, Ali; Velaga, Sitaram P

2013-03-01

The purpose of this work was to characterize theophylline (THF) cocrystals prepared by spray drying in terms of the physicochemical properties and inhalation performance when aerosolized from a dry powder inhaler. Cocrystals of theophylline with urea (THF-URE), saccharin (THF-SAC) and nicotinamide (THF-NIC) were prepared by spray drying. Milled THF and THF-SAC cocrystals were also used for comparison. The physical purity, particle size, particle morphology and surface energy of the materials were determined. The in vitro aerosol performance of the spray-dried cocrystals, drug-alone and a drug-carrier aerosol, was assessed. The spray-dried particles had different size distributions, morphologies and surface energies. The milled samples had higher surface energy than those prepared by spray drying. Good agreement was observed between multi-stage liquid impinger and next-generation impactor in terms of assessing spray-dried THF particles. The fine particle fractions of both formulations were similar for THF, but drug-alone formulations outperformed drug-carrier formulations for the THF cocrystals. The aerosolization performance of different THF cocrystals was within the following rank order as obtained from both drug-alone and drug-carrier formulations: THF-NIC>THF-URE>THF-SAC. It was proposed that micromeritic properties dominate over particle surface energy in terms of determining the aerosol performance of THF cocrystals. Spray drying could be a potential technique for preparing cocrystals with modified physical properties.

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

NASA Technical Reports Server (NTRS)

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

1991-01-01

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

Satellite Spacecraft Charging Control Materials.

DTIC Science & Technology

1980-04-01

Surface potential in terms of beam energy 923.4.4 Typical current recordings 92 3 - 5 Analysis III 3.5.1 Background ill 3.5.2 Silica fabric behaviour 114...3521 surface potentials, leakage and secondary electron emission currents 114 3521-1 variation with time 114I 3521-2 variation with the beam energy ...Irradiations 51 Figure 15 Silica Fabric - FEP - Aluminum Foil Composite 56 Figure 16 Electron Energy Spectrum After Scattering through and Aluminum Foil

Monthly and seasonal variability of the land-atmosphere system

Treesearch

Yong-Qiang Liu

2003-01-01

The land surface and the atmosphere can interact with each other through exchanges of energy, water, and momentum. With the capacity of long memory, land surface processes can contribute to long-term variability of atmospheric processes. Great efforts have been made in the past three decades to study land-atmosphere interactions and their importance to long-term...

Origins of Rolling Friction

ERIC Educational Resources Information Center

Cross, Rod

2017-01-01

When a hard object rolls on a soft surface, or vice versa, rolling friction arises from deformation of the soft object or the soft surface. The friction force can be described in terms of an offset in the normal reaction force or in terms of energy loss arising from the deformation. The origin of the friction force itself is not entirely clear. It…

Water and energy balances in the soil-plant atmosphere continuum

USDA-ARS?s Scientific Manuscript database

Energy fluxes at soil-atmosphere and plant-atmosphere interfaces can be summed to zero because the surfaces have no capacity for energy storage. The resulting energy balance equations may be written in terms of physical descriptions of these fluxes; and have been the basis for problem casting and so...

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

Transition of surface energy budget in the Gobi Desert between spring and summer seasons

NASA Technical Reports Server (NTRS)

Smith, Eric A.; Reiter, Elmar R.; Gao, Youxi

1986-01-01

The surface energetics of the southwest Gobi Desert, including the temporal variations and diurnally averaged properties of the surface energy budget components, was investigated. The field program was conducted during the spring and summer of 1984, with the measurement system designed to monitor radiative exchange, heat/moisture storage in the soil, and sensible and latent heat exhange between the ground and the atmosphere. Results of the analysis reveal a seasonal transition feature not expected of a midlatitude desert. Namely, the differences in both surface radiation exchange and the distibution of sensible and latent heat transfer arise within a radiatively forced environment that barely deviates from spring to summer in terms of available solar energy at the surface. Both similarities and differences in the spring and summer surface energy budgets arise from differences imparted to the system by an increase in the summertime atmospheric moisture content. Changes in the near-surface mixing ratio are shown to alter the effectiveness of the desert surface in absorbing radiative energy and redistibuting it to the lower atmosphere through sensible and latent heat exchange.

Orientational Order on Surfaces: The Coupling of Topology, Geometry, and Dynamics

NASA Astrophysics Data System (ADS)

Nestler, M.; Nitschke, I.; Praetorius, S.; Voigt, A.

2018-02-01

We consider the numerical investigation of surface bound orientational order using unit tangential vector fields by means of a gradient flow equation of a weak surface Frank-Oseen energy. The energy is composed of intrinsic and extrinsic contributions, as well as a penalization term to enforce the unity of the vector field. Four different numerical discretizations, namely a discrete exterior calculus approach, a method based on vector spherical harmonics, a surface finite element method, and an approach utilizing an implicit surface description, the diffuse interface method, are described and compared with each other for surfaces with Euler characteristic 2. We demonstrate the influence of geometric properties on realizations of the Poincaré-Hopf theorem and show examples where the energy is decreased by introducing additional orientational defects.

The Modelling Analysis of the Response of Convective Transport of Energy and Water to Multiscale Surface Heterogeneity over Tibetan Plateau

NASA Astrophysics Data System (ADS)

SUN, G.; Hu, Z.; Ma, Y.; Ma, W.

2017-12-01

The land-atmospheric interactions over a heterogeneous surface is a tricky issue for accurately understanding the energy-water exchanges between land surface and atmosphere. We investigate the vertical transport of energy and water over a heterogeneous land surface in Tibetan Plateau during the evolution of the convective boundary layer using large eddy simulation (WRF_LES). The surface heterogeneity is created according to remote sensing images from high spatial resolution LandSat ETM+ images. The PBL characteristics over a heterogeneous surface are analyzed in terms of secondary circulations under different background wind conditions based on the horizontal and vertical distribution and evolution of wind. The characteristics of vertical transport of energy and heat over a heterogeneous surface are analyzed in terms of the horizontal distribution as well as temporal evolution of sensible and latent heat fluxes at different heights under different wind conditions on basis of the simulated results from WRF_LES. The characteristics of the heat and water transported into the free atmosphere from surface are also analyzed and quantified according to the simulated results from WRF_LES. The convective transport of energy and water are analyzed according to horizontal and vertical distributions of potential temperature and vapor under different background wind conditions. With the analysis based on the WRF_LES simulation, the performance of PBL schemes of mesoscale simulation (WRF_meso) is evaluated. The comparison between horizontal distribution of vertical fluxes and domain-averaged vertical fluxes of the energy and water in the free atmosphere is used to evaluate the performance of PBL schemes of WRF_meso in the simulation of vertical exchange of energy and water. This is an important variable because only the energy and water transported into free atmosphere is able to influence the regional and even global climate. This work would will be of great significance not only for understanding the land atmosphere interactions over a heterogeneous surface by evaluating and improving the performance PBL schemes in WRF-meso, but also for the understanding the profound effect of Tibetan Plateau on the regional and global climate.

Impact of Nocturnal Low-Level Jets on Near-Surface Turbulence Kinetic Energy

NASA Astrophysics Data System (ADS)

Duarte, Henrique F.; Leclerc, Monique Y.; Zhang, Gengsheng; Durden, David; Kurzeja, Robert; Parker, Matthew; Werth, David

2015-09-01

We report on the role of low-level jets (LLJs) on the modulation of near-surface turbulence in the stable boundary layer, focusing on the behaviour of the transport terms of the turbulence kinetic energy (TKE) budget. We also examine the applicability of Monin-Obukhov similarity theory (MOST) in light of these terms. Using coincident near-surface turbulence and LLJ data collected over a three-month period in South Carolina, USA, we found that turbulence during LLJ periods was typically stronger and more well-developed in comparison with periods without a LLJ. We found a local imbalance in the near-surface TKE budget, in which the imbalance (residual) term was typically positive (i.e., energy gain) and nearly in equilibrium with buoyant consumption. Based on a comparison with previous studies, we assume that this residual term represents mostly pressure transport. We found the behaviour of the residual term to be better delineated in the presence of LLJs. We found shear production to adhere to MOST remarkably well during LLJs, except under very stable conditions. Gain of non-local TKE via pressure transport, likely consisting of large-scale fluctuations, could be the cause of the observed deviation from the MOST -less prediction. The fact that this deviation was observed for periods with well-developed turbulence with an inertial subrange slope close to indicates that such Kolmogorov turbulence is not a sufficient condition to guarantee the applicability of the MOST -less concept, as recently suggested in the literature. The implications of these results are discussed.

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.

GEWEX Water and Energy Budget Study

NASA Technical Reports Server (NTRS)

Roads, J.; Bainto, E.; Masuda, K.; Rodell, Matthew; Rossow, W. B.

2008-01-01

Closing the global water and energy budgets has been an elusive Global Energy and Water-cycle Experiment (GEWEX) goal. It has been difficult to gather many of the needed global water and energy variables and processes, although, because of GEWEX, we now have globally gridded observational estimates for precipitation and radiation and many other relevant variables such as clouds and aerosols. Still, constrained models are required to fill in many of the process and variable gaps. At least there are now several atmospheric reanalyses ranging from the early National Centers for Environmental Prediction/National Center for Atmospheric Research (NCEP/NCAR) and NCEP/Department of Energy (DOE) reanalyses to the more recent ERA40 and JRA-25 reanalyses. Atmospheric constraints include requirements that the models state variables remain close to in situ observations or observed satellite radiances. This is usually done by making short-term forecasts from an analyzed initial state; these short-term forecasts provide the next guess, which is corrected by comparison to available observations. While this analysis procedure is likely to result in useful global descriptions of atmospheric temperature, wind and humidity, there is no guarantee that relevant hydroclimate processes like precipitation, which we can observe and evaluate, and evaporation over land, which we cannot, have similar verisimilitude. Alternatively, the Global Land Data Assimilation System (GLDAS), drives uncoupled land surface models with precipitation, surface solar radiation, and surface meteorology (from bias-corrected reanalyses during the study period) to simulate terrestrial states and surface fluxes. Further constraints are made when a tuned water balance model is used to characterize the global runoff observational estimates. We use this disparate mix of observational estimates, reanalyses, GLDAS and calibrated water balance simulations to try to characterize and close global and terrestrial atmospheric and surface water and energy budgets to within 10-20% for long term (1986-1995), large-scale global to regional annual means.

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

Modak, Viraj P., E-mail: virajmodak@gmail.com; Wyslouzil, Barbara E., E-mail: wyslouzil.1@osu.edu; Department of Chemistry and Biochemistry, Ohio State University, Columbus, Ohio 43210

The crystal-vapor surface free energy γ is an important physical parameter governing physical processes, such as wetting and adhesion. We explore exact and approximate routes to calculate γ based on cleaving an intact crystal into non-interacting sub-systems with crystal-vapor interfaces. We do this by turning off the interactions, ΔV, between the sub-systems. Using the soft-core scheme for turning off ΔV, we find that the free energy varies smoothly with the coupling parameter λ, and a single thermodynamic integration yields the exact γ. We generate another exact method, and a cumulant expansion for γ by expressing the surface free energy inmore » terms of an average of e{sup −βΔV} in the intact crystal. The second cumulant, or Gaussian approximation for γ is surprisingly accurate in most situations, even though we find that the underlying probability distribution for ΔV is clearly not Gaussian. We account for this fact by developing a non-Gaussian theory for γ and find that the difference between the non-Gaussian and Gaussian expressions for γ consist of terms that are negligible in many situations. Exact and approximate methods are applied to the (111) surface of a Lennard-Jones crystal and are also tested for more complex molecular solids, the surface of octane and nonadecane. Alkane surfaces were chosen for study because their crystal-vapor surface free energy has been of particular interest for understanding surface freezing in these systems.« less

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.

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.

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.

Microscopic derivation of IBM and structural evolution in nuclei

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

Nomura, Kosuke

A Hamiltonian of the interacting boson model (IBM) is derived based on the mean-field calculations with nuclear energy density functionals (EDFs). The multi-nucleon dynamics of the surface deformation is simulated in terms of the boson degrees of freedom. The interaction strengths of the IBM Hamiltonian are determined by mapping the potential energy surfaces (PESs) of a given EDF with quadrupole degrees of freedom onto the corresponding PES of IBM. A fermion-to-boson mapping for a rotational nucleus is discussed in terms of the rotational response, which reflects a specific time-dependent feature. Ground-state correlation energy is evaluated as a signature of structuralmore » evolution. Some examples resulting from the present spectroscopic calculations are shown for neutron-rich Pt, Os and W isotopes including exotic ones.« less

The mark of vegetation change on Earth's surface energy balance: data-driven diagnostics and model validation

NASA Astrophysics Data System (ADS)

Cescatti, A.; Duveiller, G.; Hooker, J.

2017-12-01

Changing vegetation cover not only affects the atmospheric concentration of greenhouse gases but also alters the radiative and non-radiative properties of the surface. The result of competing biophysical processes on Earth's surface energy balance varies spatially and seasonally, and can lead to warming or cooling depending on the specific vegetation change and on the background climate. To date these effects are not accounted for in land-based climate policies because of the complexity of the phenomena, contrasting model predictions and the lack of global data-driven assessments. To overcome the limitations of available observation-based diagnostics and of the on-going model inter-comparison, here we present a new benchmarking dataset derived from satellite remote sensing. This global dataset provides the potential changes induced by multiple vegetation transitions on the single terms of the surface energy balance. We used this dataset for two major goals: 1) Quantify the impact of actual vegetation changes that occurred during the decade 2000-2010, showing the overwhelming role of tropical deforestation in warming the surface by reducing evapotranspiration despite the concurrent brightening of the Earth. 2) Benchmark a series of ESMs against data-driven metrics of the land cover change impacts on the various terms of the surface energy budget and on the surface temperature. We anticipate that the dataset could be also used to evaluate future scenarios of land cover change and to develop the monitoring, reporting and verification guidelines required for the implementation of mitigation plans that account for biophysical land processes.

Prediction of the interaction site on the surface of an isolated protein structure by analysis of side chain energy scores.

PubMed

Liang, Shide; Zhang, Jian; Zhang, Shicui; Guo, Huarong

2004-11-15

We show that residues at the interfaces of protein-protein complexes have higher side-chain energy than other surface residues. Eight different sets of protein complexes were analyzed. For each protein pair, the complex structure was used to identify the interface residues in the unbound monomer structures. Side-chain energy was calculated for each surface residue in the unbound monomer using our previously developed scoring function.1 The mean energy was calculated for the interface residues and the other surface residues. In 15 of the 16 monomers, the mean energy of the interface residues was higher than that of other surface residues. By decomposing the scoring function, we found that the energy term of the buried surface area of non-hydrogen-bonded hydrophilic atoms is the most important factor contributing to the high energy of the interface regions. In spite of lacking hydrophilic residues, the interface regions were found to be rich in buried non-hydrogen-bonded hydrophilic atoms. Although the calculation results could be affected by the inaccuracy of the scoring function, patch analysis of side-chain energy on the surface of an isolated protein may be helpful in identifying the possible protein-protein interface. A patch was defined as 20 residues surrounding the central residue on the protein surface, and patch energy was calculated as the mean value of the side-chain energy of all residues in the patch. In 12 of the studied monomers, the patch with the highest energy overlaps with the observed interface. The results are more remarkable when only three residues with the highest energy in a patch are averaged to derive the patch energy. All three highest-energy residues of the top energy patch belong to interfacial residues in four of the eight small protomers. We also found that the residue with the highest energy score on the surface of a small protomer is very possibly the key interaction residue. (c) 2004 Wiley-Liss, Inc.

Evaluation of the surface free energy of plant surfaces: toward standardizing the procedure

PubMed Central

Fernández, Victoria; Khayet, Mohamed

2015-01-01

Plant surfaces have been found to have a major chemical and physical heterogeneity and play a key protecting role against multiple stress factors. During the last decade, there is a raising interest in examining plant surface properties for the development of biomimetic materials. Contact angle measurement of different liquids is a common tool for characterizing synthetic materials, which is just beginning to be applied to plant surfaces. However, some studies performed with polymers and other materials showed that for the same surface, different surface free energy values may be obtained depending on the number and nature of the test liquids analyzed, materials' properties, and surface free energy calculation methods employed. For 3 rough and 3 rather smooth plant materials, we calculated their surface free energy using 2 or 3 test liquids and 3 different calculation methods. Regardless of the degree of surface roughness, the methods based on 2 test liquids often led to the under- or over-estimation of surface free energies as compared to the results derived from the 3-Liquids method. Given the major chemical and structural diversity of plant surfaces, it is concluded that 3 different liquids must be considered for characterizing materials of unknown physico-chemical properties, which may significantly differ in terms of polar and dispersive interactions. Since there are just few surface free energy data of plant surfaces with the aim of standardizing the calculation procedure and interpretation of the results among for instance, different species, organs, or phenological states, we suggest the use of 3 liquids and the mean surface tension values provided in this study. PMID:26217362

Dual-Function Au@Y2O3:Eu3+ Smart Film for Enhanced Power Conversion Efficiency and Long-Term Stability of Perovskite Solar Cells.

PubMed

Kim, Chang Woo; Eom, Tae Young; Yang, In Seok; Kim, Byung Su; Lee, Wan In; Kang, Yong Soo; Kang, Young Soo

2017-07-28

In the present study, a dual-functional smart film combining the effects of wavelength conversion and amplification of the converted wave by the localized surface plasmon resonance has been investigated for a perovskite solar cell. This dual-functional film, composed of Au nanoparticles coated on the surface of Y 2 O 3 :Eu 3+ phosphor (Au@Y 2 O 3 :Eu 3+ ) nanoparticle monolayer, enhances the solar energy conversion efficiency to electrical energy and long-term stability of photovoltaic cells. Coupling between the Y 2 O 3 :Eu 3+ phosphor monolayer and ultraviolet solar light induces the latter to be converted into visible light with a quantum yield above 80%. Concurrently, the Au nanoparticle monolayer on the phosphor nanoparticle monolayer amplifies the converted visible light by up to 170%. This synergy leads to an increased solar light energy conversion efficiency of perovskite solar cells. Simultaneously, the dual-function film suppresses the photodegradation of perovskite by UV light, resulting in long-term stability. Introducing the hybrid smart Au@Y 2 O 3 :Eu 3+ film in perovskite solar cells increases their overall solar-to-electrical energy conversion efficiency to 16.1% and enhances long-term stability, as compared to the value of 15.2% for standard perovskite solar cells. The synergism between the wavelength conversion effect of the phosphor nanoparticle monolayer and the wave amplification by the localized surface plasmon resonance of the Au nanoparticle monolayer in a perovskite solar cell is comparatively investigated, providing a viable strategy of broadening the solar spectrum utilization.

Dendritic growth shapes in kinetic Monte Carlo models

NASA Astrophysics Data System (ADS)

Krumwiede, Tim R.; Schulze, Tim P.

2017-02-01

For the most part, the study of dendritic crystal growth has focused on continuum models featuring surface energies that yield six pointed dendrites. In such models, the growth shape is a function of the surface energy anisotropy, and recent work has shown that considering a broader class of anisotropies yields a correspondingly richer set of growth morphologies. Motivated by this work, we generalize nanoscale models of dendritic growth based on kinetic Monte Carlo simulation. In particular, we examine the effects of extending the truncation radius for atomic interactions in a bond-counting model. This is done by calculating the model’s corresponding surface energy and equilibrium shape, as well as by running KMC simulations to obtain nanodendritic growth shapes. Additionally, we compare the effects of extending the interaction radius in bond-counting models to that of extending the number of terms retained in the cubic harmonic expansion of surface energy anisotropy in the context of continuum models.

Analytical mass formula and nuclear surface properties in the ETF approximation. Part I: symmetric nuclei

NASA Astrophysics Data System (ADS)

Aymard, François; Gulminelli, Francesca; Margueron, Jérôme

2016-08-01

The problem of determination of nuclear surface energy is addressed within the framework of the extended Thomas Fermi (ETF) approximation using Skyrme functionals. We propose an analytical model for the density profiles with variationally determined diffuseness parameters. In this first paper, we consider the case of symmetric nuclei. In this situation, the ETF functional can be exactly integrated, leading to an analytical formula expressing the surface energy as a function of the couplings of the energy functional. The importance of non-local terms is stressed and it is shown that they cannot be deduced simply from the local part of the functional, as it was suggested in previous works.

A Framework for Evaluating Energy and Emissions of Connected and Automated Vehicles through Traffic Microsimulations

DOT National Transportation Integrated Search

2018-01-07

Connected and automated vehicles (CAV) are poised to transform surface transportation systems in the United States. Near-term CAV technologies like cooperative adaptive cruise control (CACC) have the potential to deliver energy efficiency and air qua...

An ab initio global potential-energy surface for NH2(A(2)A') and vibrational spectrum of the Renner-Teller A(2)A'-X(2)A" system.

PubMed

Zhou, Shulan; Li, Zheng; Xie, Daiqian; Lin, Shi Ying; Guo, Hua

2009-05-14

A global potential-energy surface for the first excited electronic state of NH(2)(A(2)A(')) has been constructed by three-dimensional cubic spline interpolation of more than 20,000 ab initio points, which were calculated at the multireference configuration-interaction level with the Davidson correction using the augmented correlation-consistent polarized valence quadruple-zeta basis set. The (J=0) vibrational energy levels for the ground (X(2)A(")) and excited (A(2)A(')) electronic states of NH(2) were calculated on our potential-energy surfaces with the diagonal Renner-Teller terms. The results show a good agreement with the experimental vibrational frequencies of NH(2) and its isotopomers.

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...

Mechanical and Functional Properties of Nickel Titanium Adhesively Bonded Joints

NASA Astrophysics Data System (ADS)

Niccoli, F.; Alfano, M.; Bruno, L.; Furgiuele, F.; Maletta, C.

2014-07-01

In this study, adhesive joints made up of commercial NiTi sheets with shape memory capabilities are analyzed. Suitable surface pre-treatments, i.e., degreasing, sandblasting, and chemical etching, are preliminary compared in terms of surface roughness, surface energy, and substrate thinning. Results indicate that chemical etching induces marked substrate thinning without substantial gains in terms of surface roughness and free energy. Therefore, adhesive joints with degreased and sandblasted substrates are prepared and tested under both static and cyclic conditions, and damage development within the adhesive layer is monitored in situ using a CCD camera. Sandblasted specimens have a significantly higher mechanical static strength with respect to degreased ones, although they essentially fail in similar fashion, i.e., formation of microcracks followed by decohesion along the adhesive/substrate interface. In addition, the joints show a good functional response with almost complete shape memory recovery after thermo-mechanical cycling, i.e., a small accumulation of residual deformations occurs. The present results show that adhesive bonding is a viable joining technique for NiTi alloys.

Exact density functional theory for ideal polymer fluids with nearest neighbor bonding constraints.

PubMed

Woodward, Clifford E; Forsman, Jan

2008-08-07

We present a new density functional theory of ideal polymer fluids, assuming nearest-neighbor bonding constraints. The free energy functional is expressed in terms of end site densities of chain segments and thus has a simpler mathematical structure than previously used expressions using multipoint distributions. This work is based on a formalism proposed by Tripathi and Chapman [Phys. Rev. Lett. 94, 087801 (2005)]. Those authors obtain an approximate free energy functional for ideal polymers in terms of monomer site densities. Calculations on both repulsive and attractive surfaces show that their theory is reasonably accurate in some cases, but does differ significantly from the exact result for longer polymers with attractive surfaces. We suggest that segment end site densities, rather than monomer site densities, are the preferred choice of "site functions" for expressing the free energy functional of polymer fluids. We illustrate the application of our theory to derive an expression for the free energy of an ideal fluid of infinitely long polymers.

Surface symmetry energy of nuclear energy density functionals

NASA Astrophysics Data System (ADS)

Nikolov, N.; Schunck, N.; Nazarewicz, W.; Bender, M.; Pei, J.

2011-03-01

We study the bulk deformation properties of the Skyrme nuclear energy density functionals (EDFs). Following simple arguments based on the leptodermous expansion and liquid drop model, we apply the nuclear density functional theory to assess the role of the surface symmetry energy in nuclei. To this end, we validate the commonly used functional parametrizations against the data on excitation energies of superdeformed band heads in Hg and Pb isotopes and fission isomers in actinide nuclei. After subtracting shell effects, the results of our self-consistent calculations are consistent with macroscopic arguments and indicate that experimental data on strongly deformed configurations in neutron-rich nuclei are essential for optimizing future nuclear EDFs. The resulting survey provides a useful benchmark for further theoretical improvements. Unlike in nuclei close to the stability valley, whose macroscopic deformability hangs on the balance of surface and Coulomb terms, the deformability of neutron-rich nuclei strongly depends on the surface symmetry energy; hence, its proper determination is crucial for the stability of deformed phases of the neutron-rich matter and description of fission rates for r-process nucleosynthesis.

Electrostatic interactions between ions near Thomas-Fermi substrates and the surface energy of ionic crystal at imperfect metals

PubMed Central

Kaiser, V.; Comtet, J.; Niguès, A.; Siria, A.; Coasne, B.; Bocquet, L.

2017-01-01

The electrostatic interaction between two charged particles is strongly modified in the vicinity of a metal. This situation is usually accounted for by the celebrated image charges approach, which was further extended to account for the electronic screening properties of the metal at the level of the Thomas-Fermi description. In this paper we build upon the approach by [Kornyshev et al. Zh. Eksp. Teor. Fiz., 78(3):1008–1019, 1980] and successive works to calculate the 1-body and 2-body electrostatic energy of ions near a metal in terms of the Thomas-Fermi screening length. We propose workable approximations suitable for molecular simulations of ionic systems close to metallic walls. Furthermore, we use this framework to calculate analytically the electrostatic contribution to the surface energy of a one dimensional crystal at a metallic wall and its dependence on the Thomas-Fermi screening length. These calculations provide a simple interpretation for the surface energy in terms of image charges, which allow for an estimate of interfacial properties in more complex situations of a disordered ionic liquid close to a metal surface. A counterintuitive outcome is that electronic screening, as characterized by a molecular Thomas-Fermi length ℓTF, profoundly affects the wetting of ionic systems close to a metal, in line with the recent experimental observation of capillary freezing of ionic liquids in metallic confinement. PMID:28436506

Gas Turbine Energy Conversion Systems for Nuclear Power Plants Applicable to LiFTR Liquid Fluoride Thorium Reactor Technology

NASA Technical Reports Server (NTRS)

Juhasz, Albert J.

2014-01-01

This panel plans to cover thermal energy and electric power production issues facing our nation and the world over the next decades, with relevant technologies ranging from near term to mid-and far term.Although the main focus will be on ground based plants to provide baseload electric power, energy conversion systems (ECS) for space are also included, with solar- or nuclear energy sources for output power levels ranging tens of Watts to kilo-Watts for unmanned spacecraft, and eventual mega-Watts for lunar outposts and planetary surface colonies. Implications of these technologies on future terrestrial energy systems, combined with advanced fracking, are touched upon.Thorium based reactors, and nuclear fusion along with suitable gas turbine energy conversion systems (ECS) will also be considered by the panelists. The characteristics of the above mentioned ECS will be described, both in terms of their overall energy utilization effectiveness and also with regard to climactic effects due to exhaust emissions.

Long term observation and validation of windsat soil moisture data

USDA-ARS?s Scientific Manuscript database

The surface soil moisture controls surface energy budget. It is a key environmental variable in the coupled atmospheric and hydrological processes that are related to drought, heat waves and monsoon formation. Satellite remote sensing of soil moisture provides information that can contribute to unde...

Interaction potential for indium phosphide: a molecular dynamics and first-principles study of the elastic constants, generalized stacking fault and surface energies.

PubMed

Branicio, Paulo Sergio; Rino, José Pedro; Gan, Chee Kwan; Tsuzuki, Hélio

2009-03-04

Indium phosphide is investigated using molecular dynamics (MD) simulations and density-functional theory calculations. MD simulations use a proposed effective interaction potential for InP fitted to a selected experimental dataset of properties. The potential consists of two- and three-body terms that represent atomic-size effects, charge-charge, charge-dipole and dipole-dipole interactions as well as covalent bond bending and stretching. Predictions are made for the elastic constants as a function of density and temperature, the generalized stacking fault energy and the low-index surface energies.

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

NASA Astrophysics Data System (ADS)

VandeVondele, Joost; Rothlisberger, Ursula

2000-09-01

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

Role of the kinematics of probing electrons in electron energy-loss spectroscopy of solid surfaces

NASA Astrophysics Data System (ADS)

Nazarov, V. U.; Silkin, V. M.; Krasovskii, E. E.

2016-01-01

Inelastic scattering of electrons incident on a solid surface is determined by two properties: (i) electronic response of the target system and (ii) the detailed quantum-mechanical motion of the projectile electron inside and in the vicinity of the target. We emphasize the equal importance of the second ingredient, pointing out the fundamental limitations of the conventionally used theoretical description of the electron energy-loss spectroscopy (EELS) in terms of the "energy-loss functions." Our approach encompasses the dipole and impact scattering as specific cases, with the emphasis on the quantum-mechanical treatment of the probe electron. Applied to the high-resolution EELS of Ag surface, our theory largely agrees with recent experiments, while some instructive exceptions are rationalized.

Modeling and Synthesis Methods for Retrofit Design of Submarine Actuation Systems. Energy Storage for Electric Actuators

DTIC Science & Technology

2011-12-15

for Retrofit Design of Submarine Actuation Systems 5b. GRANT NUMBER Energy Storage for Electric Actuators NOOO 14-08-1-0424 5c. PROGRAM ELEMENT...are used to derive power and energy storage requirements for control surface actuation during extreme submarine maneuvers, such as emergency...and for initially sizing system components. 15. SUBJECT TERMS Submarines, electromagnetic actuators, energy storage, simulation-based design

Derivative expansion of one-loop effective energy of stiff membranes with tension

NASA Astrophysics Data System (ADS)

Borelli, M. E. S.; Kleinert, H.; Schakel, Adriaan M. J.

1999-03-01

With help of a derivative expansion, the one-loop corrections to the energy functional of a nearly flat, stiff membrane with tension due to thermal fluctuations are calculated in the Monge parametrization. Contrary to previous studies, an arbitrary tilt of the surface is allowed to exhibit the nontrivial relations between the different, highly nonlinear terms accompanying the ultraviolet divergences. These terms are shown to have precisely the same form as those in the original energy functional, as necessary for renormalizability. Also infrared divergences arise. These, however, are shown to cancel in a nontrivial way.

A computational ab initio study of surface diffusion of sulfur on the CdTe (111) surface

NASA Astrophysics Data System (ADS)

Naderi, Ebadollah; Ghaisas, S. V.

2016-08-01

In order to discern the formation of epitaxial growth of CdS shell over CdTe nanocrystals, kinetics related to the initial stages of the growth of CdS on CdTe is investigated using ab-initio methods. We report diffusion of sulfur adatom on the CdTe (111) A-type (Cd-terminated) and B-type (Te-terminated) surfaces within the density functional theory (DFT). The barriers are computed by applying the climbing Nudge Elastic Band (c-NEB) method. From the results surface hopping emerges as the major mode of diffusion. In addition, there is a distinct contribution from kick-out type diffusion in which a CdTe surface atom is kicked out from its position and is replaced by the diffusing sulfur atom. Also, surface vacancy substitution contributes to the concomitant dynamics. There are sites on the B- type surface that are competitively close in terms of the binding energy to the lowest energy site of epitaxy on the surface. The kick-out process is more likely for B-type surface where a Te atom of the surface is displaced by a sulfur adatom. Further, on the B-type surface, subsurface migration of sulfur is indicated. Furthermore, the binding energies of S on CdTe reveal that on the A-type surface, epitaxial sites provide relatively higher binding energies and barriers than on B-type.

A computational ab initio study of surface diffusion of sulfur on the CdTe (111) surface

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

Naderi, Ebadollah, E-mail: enaderi42@gmail.com; Ghaisas, S. V.

2016-08-15

In order to discern the formation of epitaxial growth of CdS shell over CdTe nanocrystals, kinetics related to the initial stages of the growth of CdS on CdTe is investigated using ab-initio methods. We report diffusion of sulfur adatom on the CdTe (111) A-type (Cd-terminated) and B-type (Te-terminated) surfaces within the density functional theory (DFT). The barriers are computed by applying the climbing Nudge Elastic Band (c-NEB) method. From the results surface hopping emerges as the major mode of diffusion. In addition, there is a distinct contribution from kick-out type diffusion in which a CdTe surface atom is kicked outmore » from its position and is replaced by the diffusing sulfur atom. Also, surface vacancy substitution contributes to the concomitant dynamics. There are sites on the B- type surface that are competitively close in terms of the binding energy to the lowest energy site of epitaxy on the surface. The kick-out process is more likely for B-type surface where a Te atom of the surface is displaced by a sulfur adatom. Further, on the B-type surface, subsurface migration of sulfur is indicated. Furthermore, the binding energies of S on CdTe reveal that on the A-type surface, epitaxial sites provide relatively higher binding energies and barriers than on B-type.« less

Protein side chain conformation predictions with an MMGBSA energy function.

PubMed

Gaillard, Thomas; Panel, Nicolas; Simonson, Thomas

2016-06-01

The prediction of protein side chain conformations from backbone coordinates is an important task in structural biology, with applications in structure prediction and protein design. It is a difficult problem due to its combinatorial nature. We study the performance of an "MMGBSA" energy function, implemented in our protein design program Proteus, which combines molecular mechanics terms, a Generalized Born and Surface Area (GBSA) solvent model, with approximations that make the model pairwise additive. Proteus is not a competitor to specialized side chain prediction programs due to its cost, but it allows protein design applications, where side chain prediction is an important step and MMGBSA an effective energy model. We predict the side chain conformations for 18 proteins. The side chains are first predicted individually, with the rest of the protein in its crystallographic conformation. Next, all side chains are predicted together. The contributions of individual energy terms are evaluated and various parameterizations are compared. We find that the GB and SA terms, with an appropriate choice of the dielectric constant and surface energy coefficients, are beneficial for single side chain predictions. For the prediction of all side chains, however, errors due to the pairwise additive approximation overcome the improvement brought by these terms. We also show the crucial contribution of side chain minimization to alleviate the rigid rotamer approximation. Even without GB and SA terms, we obtain accuracies comparable to SCWRL4, a specialized side chain prediction program. In particular, we obtain a better RMSD than SCWRL4 for core residues (at a higher cost), despite our simpler rotamer library. Proteins 2016; 84:803-819. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Quantification and Mitigation of Long-Term Impacts of Urbanization and Climate Change in the Tropical Coastal City of San Juan, Puerto Rico

NASA Technical Reports Server (NTRS)

Comarazamy, Daniel; Gonzalez, Jorge E.; Luvall, Jeffrey C.

2014-01-01

Urbanization, along with other cases of land cover and land use changes, has significant climate impacts in tropical regions with the added complexity of occurring within the context of global warming. The individual and combined effects of these two factors on the surface energy balance of a tropical city are investigated by use of an integrated atmospheric modeling approach, taking the San Juan Metropolitan Area (SJMA), Puerto Rico as the test case. To achieve this goal, an ensemble of climate and weather simulations is performed, with the climate scenarios combining urban development and sprawl with regional climate change over the past 50 years, and the short-term simulations designed to test the sensitivity to different urban vegetation configurations as mitigating alternatives. As indicator of change, we use the thermal response number (TRN), which is a measure of the sensible heating to the thermal storage of a surface or region, and the Bowen ratio, which is defined as the ratio of sensible to latent heat fluxes. The TRN of the area occupied by the SJMA has decreased as a consequence of replacing the low land coastal plain vegetation with man made materials, indicating that it takes less energy to raise the surface temperature of the urban area, whereas the TRN of forested regions has remained virtually unchanged. The global warming signal also has effects on the thermal response of the SJMA, where dryer current conditions generate lower TRN values. Differences due to global warming are more evident in the Bowen ratio pattern, mostly associated with the drier present conditions observed and its effects on sensible and latent heat fluxes. In terms of testing different mitigation strategies, the short-term simulations show that the urban area is more efficient in partitioning surface energy balance terms when green roofs are specified, as opposed to including vegetation inside the urban core.

Sum rules for the uniform-background model of an atomic-sharp metal corner

NASA Astrophysics Data System (ADS)

Streitenberger, P.

1994-04-01

Analytical results are derived for the electrostatic potential of an atomic-sharp 90° metal corner in the uniform-background model. The electrostatic potential at a free jellium edge and the jellium corner, respectively, is determined exactly in terms of the energy per electron of the uniform electron gas integrated over the background density. The surface energy, the edge formation energy and the derivative of the corner formation energy with respect to the background density are given as integrals over the electrostatic potential. The present approach represents a novel approach to such sum rules, inclusive of the Budd-Vannimenus sum rules for a free jellium surface, based on general properties of linear response functions.

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

NASA Astrophysics Data System (ADS)

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

2015-12-01

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

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

PubMed

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

2015-12-28

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

Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method.

PubMed

Sinha, Debalina; Pavanello, Michele

2015-08-28

The correlation energy of interaction is an elusive and sought-after interaction between molecular systems. By partitioning the response function of the system into subsystem contributions, the Frozen Density Embedding (FDE)-vdW method provides a computationally amenable nonlocal correlation functional based on the adiabatic connection fluctuation dissipation theorem applied to subsystem density functional theory. In reproducing potential energy surfaces of weakly interacting dimers, we show that FDE-vdW, either employing semilocal or exact nonadditive kinetic energy functionals, is in quantitative agreement with high-accuracy coupled cluster calculations (overall mean unsigned error of 0.5 kcal/mol). When employing the exact kinetic energy (which we term the Kohn-Sham (KS)-vdW method), the binding energies are generally closer to the benchmark, and the energy surfaces are also smoother.

Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method

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

Sinha, Debalina; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu

2015-08-28

The correlation energy of interaction is an elusive and sought-after interaction between molecular systems. By partitioning the response function of the system into subsystem contributions, the Frozen Density Embedding (FDE)-vdW method provides a computationally amenable nonlocal correlation functional based on the adiabatic connection fluctuation dissipation theorem applied to subsystem density functional theory. In reproducing potential energy surfaces of weakly interacting dimers, we show that FDE-vdW, either employing semilocal or exact nonadditive kinetic energy functionals, is in quantitative agreement with high-accuracy coupled cluster calculations (overall mean unsigned error of 0.5 kcal/mol). When employing the exact kinetic energy (which we term themore » Kohn-Sham (KS)-vdW method), the binding energies are generally closer to the benchmark, and the energy surfaces are also smoother.« less

Rapid fabrication of superhydrophobic Al/Fe2O3 nanothermite film with excellent energy-release characteristics and long-term storage stability

NASA Astrophysics Data System (ADS)

Ke, Xiang; Zhou, Xiang; Hao, Gaozi; Xiao, Lei; Liu, Jie; Jiang, Wei

2017-06-01

One of the challenges for the application of energetic materials is their energy-retaining capabilities after long-term storage. In this study, we report a facile method to fabricate superhydrophobic Al/Fe2O3 nanothermite film by combining electrophoretic deposition and surface modification technologies. Different concentrations of dispersion solvents and additives are investigated to optimize the deposition parameters. Meanwhile, the dependence of deposition rates on nanoparticle concentrations is also studied. The surface morphology and chemical composition are characterized by field-emission scanning electron microscopy, X-ray diffraction, X-ray energy-dispersive spectroscopy, and X-ray photoelectron spectroscopy. A static contact angles as high as 156° shows the superhydrophobicity of the nanothermite film. Natural and accelerated aging tests are performed and the thermal behavior is analyzed. Thermal analysis shows that the surface modification contributes to significantly improved energy-release characteristics for both fresh and aged samples, which is supposed to be attributed to the preignition reaction between Al2O3 shell and FAS-17. Superhydrophobic Al/Fe2O3 nanothermite film exhibits excellent long-time storage stability with 83.4% of energy left in natural aging test and 60.5% in accelerated aging test. This study is instructive to the practical applications of nanothermites, especially in highly humid environment.

Calculation of Protein Heat Capacity from Replica-Exchange Molecular Dynamics Simulations with Different Implicit Solvent Models

DTIC Science & Technology

2008-10-30

rigorous Poisson-based methods generally apply a Lee-Richards mo- lecular surface.9 This surface is considered the de facto description for continuum...definition and calculation of the Born radii. To evaluate the Born radii, two approximations are invoked. The first is the Coulomb field approximation (CFA...energy term, and depending on the particular GB formulation, higher-order non- Coulomb correction terms may be added to the Born radii to account for the

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.

Evaluation of energy fluxes in the NCEP climate forecast system version 2.0 (CFSv2)

NASA Astrophysics Data System (ADS)

Rai, Archana; Saha, Subodh Kumar

2018-01-01

The energy fluxes at the surface and top of the atmosphere (TOA) from a long free run by the NCEP climate forecast system version 2.0 (CFSv2) are validated against several observation and reanalysis datasets. This study focuses on the annual mean energy fluxes and tries to link it with the systematic cold biases in the 2 m air temperature, particularly over the land regions. The imbalance in the long term mean global averaged energy fluxes are also evaluated. The global averaged imbalance at the surface and at the TOA is found to be 0.37 and 6.43 Wm-2, respectively. It is shown that CFSv2 overestimates the land surface albedo, particularly over the snow region, which in turn contributes to the cold biases in 2 m air temperature. On the other hand, surface albedo is highly underestimated over the coastal region around Antarctica and that may have contributed to the warm bias over that oceanic region. This study highlights the need for improvements in the parameterization of snow/sea-ice albedo scheme for a realistic simulation of surface temperature and that may have implications on the global energy imbalance in the model.

Structure-based prediction of free energy changes of binding of PTP1B inhibitors

NASA Astrophysics Data System (ADS)

Wang, Jing; Ling Chan, Shek; Ramnarayan, Kal

2003-08-01

The goals were (1) to understand the driving forces in the binding of small molecule inhibitors to the active site of PTP1B and (2) to develop a molecular mechanics-based empirical free energy function for compound potency prediction. A set of compounds with known activities was docked onto the active site. The related energy components and molecular surface areas were calculated. The bridging water molecules were identified and their contributions were considered. Linear relationships were explored between the above terms and the binding free energies of compounds derived based on experimental inhibition constants. We found that minimally three terms are required to give rise to a good correlation (0.86) with predictive power in five-group cross-validation test (q2 = 0.70). The dominant terms are the electrostatic energy and non-electrostatic energy stemming from the intra- and intermolecular interactions of solutes and from those of bridging water molecules in complexes.

Modeling elastic anisotropy in strained heteroepitaxy

NASA Astrophysics Data System (ADS)

Krishna Dixit, Gopal; Ranganathan, Madhav

2017-09-01

Using a continuum evolution equation, we model the growth and evolution of quantum dots in the heteroepitaxial Ge on Si(0 0 1) system in a molecular beam epitaxy unit. We formulate our model in terms of evolution due to deposition, and due to surface diffusion which is governed by a free energy. This free energy has contributions from surface energy, curvature, wetting effects and elastic energy due to lattice mismatch between the film and the substrate. In addition to anisotropy due to surface energy which favors facet formation, we also incorporate elastic anisotropy due to an underlying crystal lattice. The complicated elastic problem of the film-substrate system subjected to boundary conditions at the free surface, interface and the bulk substrate is solved by perturbation analysis using a small slope approximation. This permits an analysis of effects at different orders in the slope and sheds new light on the observed behavior. Linear stability analysis shows the early evolution of the instability towards dot formation. The elastic anisotropy causes a change in the alignment of dots in the linear regime, whereas the surface energy anisotropy changes the dot shapes at the nonlinear regime. Numerical simulation of the full nonlinear equations shows the evolution of the surface morphology. In particular, we show, for parameters of the Ge0.25 Si0.75 on Si(0 0 1), the surface energy anisotropy dominates the shapes of the quantum dots, whereas their alignment is influenced by the elastic energy anisotropy. The anisotropy in elasticity causes a further elongation of the islands whose coarsening is interrupted due to < 1 0 5 > facets on the surface.

Modeling elastic anisotropy in strained heteroepitaxy.

PubMed

Dixit, Gopal Krishna; Ranganathan, Madhav

2017-09-20

Using a continuum evolution equation, we model the growth and evolution of quantum dots in the heteroepitaxial Ge on Si(0 0 1) system in a molecular beam epitaxy unit. We formulate our model in terms of evolution due to deposition, and due to surface diffusion which is governed by a free energy. This free energy has contributions from surface energy, curvature, wetting effects and elastic energy due to lattice mismatch between the film and the substrate. In addition to anisotropy due to surface energy which favors facet formation, we also incorporate elastic anisotropy due to an underlying crystal lattice. The complicated elastic problem of the film-substrate system subjected to boundary conditions at the free surface, interface and the bulk substrate is solved by perturbation analysis using a small slope approximation. This permits an analysis of effects at different orders in the slope and sheds new light on the observed behavior. Linear stability analysis shows the early evolution of the instability towards dot formation. The elastic anisotropy causes a change in the alignment of dots in the linear regime, whereas the surface energy anisotropy changes the dot shapes at the nonlinear regime. Numerical simulation of the full nonlinear equations shows the evolution of the surface morphology. In particular, we show, for parameters of the [Formula: see text] [Formula: see text] on Si(0 0 1), the surface energy anisotropy dominates the shapes of the quantum dots, whereas their alignment is influenced by the elastic energy anisotropy. The anisotropy in elasticity causes a further elongation of the islands whose coarsening is interrupted due to [Formula: see text] facets on the surface.

Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water.

PubMed

Fredon, A; Cuppen, H M

2018-02-21

Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst. Especially, saturated, hydrogen-rich molecules are formed through surface chemistry where the interstellar grains act as a meeting place and absorbing energy. Here we present the results of thousands of molecular dynamics simulations to quantify the outcome of an energy dissipation process. Admolecules on top of an amorphous solid water surface have been given translational energy between 0.5 and 5 eV. Three different surface species are considered, CO 2 , H 2 O and CH 4 , spanning a range in binding energies, number of internal degrees of freedom and molecular weight. The results are compared against a previous study using a crystalline water ice surface. Possible outcomes of a dissipation process are adsorption - possibly after long-range diffusion-, desorption and desorption of a surface molecule. The three admolecules were found to bind at different locations on the surface, particularly in terms of height. Water preferably binds on top of the surface, whereas methane fills the nanopores on the surface. This has direct consequences for desorption, travelled distance, and kick-out probabilities. The admolecules are found to frequently travel several tens of angstroms before stabilizing on a binding site, allowing follow-up reactions en route. We present kick-out probabilities and we have been able to quantify the desorption probability which depends on the binding energy of the species, the translational excitation, and a factor that accounts for difference in binding site height. We provide expressions that can be incorporated in astrochemical models to predict grain surface formation and return into the gas phase of these products.

Diagnosing land management and climate change impacts on snowmelt in semi-arid agricultural cold regions with an improved snowmelt model

NASA Astrophysics Data System (ADS)

Harder, P.; Pomeroy, J. W.; Helgason, W.

2017-12-01

Spring snowmelt is the most important hydrological event in semi-arid agricultural cold regions, recharging soil moisture and generating the majority of annual runoff. Adoption of no-till agricultural practices means vast areas of the Canadian Prairies, and other analogous regions, are characterized by standing crop stubble. The emergence of stubble during snowmelt will have important implications for the snowpack energy balance. In addition, spatiotemporally dynamic snowcover heterogeneity leads to enhancement of turbulent flux contributions to melt by advection of energy from warm moist bare ground to snow. Stubble emergence and advection are generally unaccounted for in snow models. To address these challenges a stubble-snow-atmosphere surface energy balance model is developed that relates stubble parameters to the snow surface energy balance. Existing fractal understandings of snowcover geometry are applied to a conceptualized boundary layer integration model to estimate a sensible and latent heat advection efficiency. The small-scale nature of stubble-snow-atmosphere interactions makes direct validation of the energy balance terms challenging. However, the energy balance estimates are assessed by comparing to measured snow and stubble surface temperatures, snow surface incoming shortwave radiation and areal average turbulent fluxes. Advection estimates are validated from a two-dimensional air temperature, water vapor and windspeed profiles. Snowcover geometry relationships are validated/updated with unmanned air vehicle observations. Observations for model assessment occurred in 2015 and 2016 on wheat and canola stubble fields in north-central Saskatchewan, Canada. The model is not calibrated to melt rates, yet compares well with available observations, providing confidence in the model structure and parameterization. Sensitivity analysis using the model revealed compensatory relationships in energy balance terms resulting in limited reduction of energy available for snowmelt as stubble height increases. The proposed model is used to diagnose the influence of stubble management and climate change on melt processes to reveal the potential implications on runoff generation, infiltration and land-atmosphere interactions.

Penrose-like inequality with angular momentum for minimal surfaces

NASA Astrophysics Data System (ADS)

Anglada, Pablo

2018-02-01

In axially symmetric spacetimes the Penrose inequality can be strengthened to include angular momentum. We prove a version of this inequality for minimal surfaces, more precisely, a lower bound for the ADM mass in terms of the area of a minimal surface, the angular momentum and a particular measure of the surface size. We consider axially symmetric and asymptotically flat initial data, and use the monotonicity of the Geroch quasi-local energy on 2-surfaces along the inverse mean curvature flow.

Development of a "First Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient.

PubMed

Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco

2013-12-10

The development of a "first principles" water potential with flexible monomers (MB-pol) for molecular simulations of water systems from gas to condensed phases is described. MB-pol is built upon the many-body expansion of the intermolecular interactions, and the specific focus of this study is on the two-body term (V2B) representing the full-dimensional intermolecular part of the water dimer potential energy surface. V2B is constructed by fitting 40,000 dimer energies calculated at the CCSD(T)/CBS level of theory and imposing the correct asymptotic behavior at long-range as predicted from "first principles". The comparison of the calculated vibration-rotation tunneling (VRT) spectrum and second virial coefficient with the corresponding experimental results demonstrates the accuracy of the MB-pol dimer potential energy surface.

Heating and flooding: A unified approach for rapid generation of free energy surfaces

NASA Astrophysics Data System (ADS)

Chen, Ming; Cuendet, Michel A.; Tuckerman, Mark E.

2012-07-01

We propose a general framework for the efficient sampling of conformational equilibria in complex systems and the generation of associated free energy hypersurfaces in terms of a set of collective variables. The method is a strategic synthesis of the adiabatic free energy dynamics approach, previously introduced by us and others, and existing schemes using Gaussian-based adaptive bias potentials to disfavor previously visited regions. In addition, we suggest sampling the thermodynamic force instead of the probability density to reconstruct the free energy hypersurface. All these elements are combined into a robust extended phase-space formalism that can be easily incorporated into existing molecular dynamics packages. The unified scheme is shown to outperform both metadynamics and adiabatic free energy dynamics in generating two-dimensional free energy surfaces for several example cases including the alanine dipeptide in the gas and aqueous phases and the met-enkephalin oligopeptide. In addition, the method can efficiently generate higher dimensional free energy landscapes, which we demonstrate by calculating a four-dimensional surface in the Ramachandran angles of the gas-phase alanine tripeptide.

The Global Energy Balance Archive (GEBA): A database for the worldwide measured surface energy fluxes

NASA Astrophysics Data System (ADS)

Wild, Martin; Ohmura, Atsumu; Schär, Christoph; Müller, Guido; Hakuba, Maria Z.; Mystakidis, Stefanos; Arsenovic, Pavle; Sanchez-Lorenzo, Arturo

2017-02-01

The Global Energy Balance Archive (GEBA) is a database for the worldwide measured energy fluxes at the Earth's surface. GEBA is maintained at ETH Zurich (Switzerland) and has been founded in the 1980s by Prof. Atsumu Ohmura. It has continuously been updated and currently contains around 2500 stations with 500`000 monthly mean entries of various surface energy balance components. Many of the records extend over several decades. The most widely measured quantity available in GEBA is the solar radiation incident at the Earth's surface ("global radiation"). The data sources include, in addition to the World Radiation Data Centre (WRDC) in St. Petersburg, data reports from National Weather Services, data from different research networks (BSRN, ARM, SURFRAD), data published in peer-reviewed publications and data obtained through personal communications. Different quality checks are applied to check for gross errors in the dataset. GEBA is used in various research applications, such as for the quantification of the global energy balance and its spatiotemporal variation, or for the estimation of long-term trends in the surface fluxes, which enabled the detection of multi-decadal variations in surface solar radiation, known as "global dimming" and "brightening". GEBA is further extensively used for the evaluation of climate models and satellite-derived surface flux products. On a more applied level, GEBA provides the basis for engineering applications in the context of solar power generation, water management, agricultural production and tourism. GEBA is publicly accessible over the internet via www.geba.ethz.ch.

Electrostatic interactions between ions near Thomas-Fermi substrates and the surface energy of ionic crystals at imperfect metals.

PubMed

Kaiser, V; Comtet, J; Niguès, A; Siria, A; Coasne, B; Bocquet, L

2017-07-01

The electrostatic interaction between two charged particles is strongly modified in the vicinity of a metal. This situation is usually accounted for by the celebrated image charges approach, which was further extended to account for the electronic screening properties of the metal at the level of the Thomas-Fermi description. In this paper we build upon a previous approach [M. A. Vorotyntsev and A. A. Kornyshev, Zh. Eksp. Teor. Fiz., 1980, 78(3), 1008-1019] and successive works to calculate the 1-body and 2-body electrostatic energy of ions near a metal in terms of the Thomas-Fermi screening length. We propose workable approximations suitable for molecular simulations of ionic systems close to metallic walls. Furthermore, we use this framework to calculate analytically the electrostatic contribution to the surface energy of a one dimensional crystal at a metallic wall and its dependence on the Thomas-Fermi screening length. These calculations provide a simple interpretation for the surface energy in terms of image charges, which allows for an estimation of the interfacial properties in more complex situations of a disordered ionic liquid close to a metal surface. The counter-intuitive outcome is that electronic screening, as characterized by a molecular Thomas-Fermi length l TF , profoundly affects the wetting of ionic systems close to a metal, in line with the recent experimental observation of capillary freezing of ionic liquids in metallic confinement.

Plasma interaction with emmissive surface with Debye-scale grooves

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

The influence of CO adsorption on the surface composition of cobalt/palladium alloys

NASA Astrophysics Data System (ADS)

Murdoch, A.; Trant, A. G.; Gustafson, J.; Jones, T. E.; Noakes, T. C. Q.; Bailey, P.; Baddeley, C. J.

2016-04-01

Segregation induced by the adsorption of gas phase species can strongly influence the composition of bimetallic surfaces and can therefore play an important role in influencing heterogeneous catalytic reactions. The addition of palladium to cobalt catalysts has been shown to promote Fischer Tropsch catalysis. We investigate the adsorption of CO onto bimetallic CoPd surfaces on Pd{111} using a combination of reflection absorption infrared spectroscopy and medium energy ion scattering. The vibrational frequency of adsorbed CO provides crucial information on the adsorption sites adopted by CO and medium energy ion scattering probes the surface composition before and after CO exposure. We show that cobalt segregation is induced by CO adsorption and rationalise these observations in terms of the strength of adsorption of CO in various surface adsorption sites.

Mercury Remediation Technology Development for Lower East Fork Poplar Creek - FY 2015 Progress Report

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

Peterson, Mark J.; Brooks, Scott C.; Mathews, Teresa J.

2016-04-01

Mercury remediation is a high priority for the US Department of Energy (DOE) Oak Ridge Office of Environmental Management (OREM) because of large historical losses of mercury within buildings and to soils and surface waters at the Y-12 National Security Complex (Y-12). Because of the extent of mercury losses and the complexities of mercury transport and fate in the downstream environment, the success of conventional options for mercury remediation in lower East Fork Poplar Creek (EFPC) is uncertain. A phased, adaptive management approach to remediation of surface water includes mercury treatment actions at Y-12 in the short-term and research andmore » technology development (TD) to evaluate longer-term solutions in the downstream environment (US Department of Energy 2014b).« less

Multiple scattering effects with cyclical terms in active remote sensing of vegetated surface using vector radiative transfer theory

USDA-ARS?s Scientific Manuscript database

The energy transport in a vegetated (corn) surface layer is examined by solving the vector radiative transfer equation using a numerical iterative approach. This approach allows a higher order that includes the multiple scattering effects. Multiple scattering effects are important when the optical t...

Effective cluster interactions at alloy surfaces and charge self-consistency: Surface segregation in Ni-10 at. % Al and Cu-Ni

NASA Astrophysics Data System (ADS)

Schulthess, T.; Monnier, R.; Crampin, S.

1994-12-01

First-principles results are presented for the effective cluster interactions at the surface of a random Ni-10 at. % Al alloy. The derivation is based on an extension of the generalized perturbation method to semi-infinite inhomogeneous binary alloys, using a layer version of the Korringa-Kohn-Rostocker multiple-scattering approach in conjunction with the single-site coherent potential approximation to compute the self-consistent electronic structure of the system. When applied to the bulk, the method yields effective pair interactions that have the full point-group symmetry of the lattice to a very high level of numerical accuracy, despite the fact that intra- and interlayer couplings (scattering-path operators) are treated differently, and which are in perfect agreement with those of a recent three-dimensional treatment. Besides the pair terms, a selected class of triplet and quadruplet interactions are calculated, as well as the point interactions induced by the presence of the surface. The value of the latter in the first lattice plane is strongly exaggerated in our approach, leading to a complete segregation of the minority species to the surface. Using a value corresponding to the difference in the surface energies of the pure components for this term leads to the observed Al concentration of ~=25% at the surface. Possible reasons for the shortcomings of the theory are analyzed, and test calculations for the well studied Cu-Ni system show that the free energy of the semi-infinite alloy cannot be approximated by the sum over the single-particle band energies, once charge self-consistency is enforced at the surface.

Copoly(imide siloxane) Abhesive Materials with Varied Siloxane Oligomer Length

NASA Technical Reports Server (NTRS)

Wohl, Christoper J.; Atkins, Brad M.; Lin, Yi; Belcher, Marcus A.; Connell, John W.

2010-01-01

In this work, low surface energy copoly(imide siloxane)s were synthesized with various siloxane segment lengths. Characterization of these materials revealed that domain formation of the low surface energy component within the matrix was more prevalent for longer siloxane segments as indicated by increased opacity, decreased mechanical properties, and variation of the Tg. Incorporation of siloxanes lowered the polymer s surface energy as indicated by water contact angle values. Topographical modification of these materials by laser ablation patterning further reduced the surface energy, even generating superhydrophobic surfaces. Combined, the contact angle data and particle adhesion testing indicated that copoly(imide siloxane) materials may provide greater mitigation to particulate adhesion than polyimide materials alone. These enhanced surface properties for abhesive applications did result in a reduction of the tensile moduli of the copolymers. It is possible that lower siloxane loading levels would result in retention of the mechanical properties of the polyimide while still affording abhesive surface properties. This hypothesis is currently being investigated. Laser ablation patterning offers further reduction in particle retention as the available surface area for particle adhesion is reduced. Pattern variation and size dependencies are currently being evaluated. For the purposes of lunar dust adhesion mitigation, it is likely that this approach, termed passive due to the lack of input from an external energy source, would not be sufficient to mitigate surface contamination or clean contaminated surfaces for some lunar applications. It is feasible to combine these materials with active mitigation strategies - methods that utilize input from external energy sources - would broaden the applicability of such materials for abhesive purposes. Collaborative efforts along these lines have been initiated with researchers at NASA Kennedy Space Center where experiments are being conducted involving a series of embedded electrodes within polymeric matrices.

Macro-microscopic mass formulae and nuclear mass predictions

NASA Astrophysics Data System (ADS)

Royer, G.; Guilbaud, M.; Onillon, A.

2010-12-01

Different mass formulae derived from the liquid drop model and the pairing and shell energies of the Thomas-Fermi model have been studied and compared. They include or not the diffuseness correction to the Coulomb energy, the charge exchange correction term, the curvature energy, different forms of the Wigner term and powers of the relative neutron excess I=(N-Z)/A. Their coefficients have been determined by a least square fitting procedure to 2027 experimental atomic masses (G. Audi et al. (2003) [1]). The Coulomb diffuseness correction Z/A term or the charge exchange correction Z/A term plays the main role to improve the accuracy of the mass formula. The Wigner term and the curvature energy can also be used separately but their coefficients are very unstable. The different fits lead to a surface energy coefficient of around 17-18 MeV. A large equivalent rms radius ( r=1.22-1.24 fm) or a shorter central radius may be used. An rms deviation of 0.54 MeV can be reached between the experimental and theoretical masses. The remaining differences come probably mainly from the determination of the shell and pairing energies. Mass predictions of selected expressions have been compared to 161 new experimental masses and the correct agreement allows to provide extrapolations to masses of 656 selected exotic nuclei.

MODELING THE VARIATIONS OF DOSE RATE MEASURED BY RAD DURING THE FIRST MSL MARTIAN YEAR: 2012–2014

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

Guo, Jingnan; Wimmer-Schweingruber, Robert F.; Heber, Bernd

2015-09-01

The Radiation Assessment Detector (RAD), on board Mars Science Laboratory’s (MSL) rover Curiosity, measures the energy spectra of both energetic charged and neutral particles along with the radiation dose rate at the surface of Mars. With these first-ever measurements on the Martian surface, RAD observed several effects influencing the galactic cosmic-ray (GCR) induced surface radiation dose concurrently: (a) short-term diurnal variations of the Martian atmospheric pressure caused by daily thermal tides, (b) long-term seasonal pressure changes in the Martian atmosphere, and (c) the modulation of the primary GCR flux by the heliospheric magnetic field, which correlates with long-term solar activitymore » and the rotation of the Sun. The RAD surface dose measurements, along with the surface pressure data and the solar modulation factor, are analyzed and fitted to empirical models that quantitatively demonstrate how the long-term influences ((b) and (c)) are related to the measured dose rates. Correspondingly, we can estimate dose rate and dose equivalents under different solar modulations and different atmospheric conditions, thus allowing empirical predictions of the Martian surface radiation environment.« less

A highly accurate ab initio potential energy surface for methane.

PubMed

Owens, Alec; Yurchenko, Sergei N; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter

2016-09-14

A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and incorporates a range of higher-level additive energy corrections. These include core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born-Oppenheimer correction. Sub-wavenumber accuracy is achieved for the majority of experimentally known vibrational energy levels with the four fundamentals of (12)CH4 reproduced with a root-mean-square error of 0.70 cm(-1). The computed ab initio equilibrium C-H bond length is in excellent agreement with previous values despite pure rotational energies displaying minor systematic errors as J (rotational excitation) increases. It is shown that these errors can be significantly reduced by adjusting the equilibrium geometry. The PES represents the most accurate ab initio surface to date and will serve as a good starting point for empirical refinement.

Using multi-dimensional Smolyak interpolation to make a sum-of-products potential

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

Avila, Gustavo, E-mail: Gustavo-Avila@telefonica.net; Carrington, Tucker, E-mail: Tucker.Carrington@queensu.ca

2015-07-28

We propose a new method for obtaining potential energy surfaces in sum-of-products (SOP) form. If the number of terms is small enough, a SOP potential surface significantly reduces the cost of quantum dynamics calculations by obviating the need to do multidimensional integrals by quadrature. The method is based on a Smolyak interpolation technique and uses polynomial-like or spectral basis functions and 1D Lagrange-type functions. When written in terms of the basis functions from which the Lagrange-type functions are built, the Smolyak interpolant has only a modest number of terms. The ideas are tested for HONO (nitrous acid)

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.

Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems.

PubMed

Flick, Johannes; Appel, Heiko; Ruggenthaler, Michael; Rubio, Angel

2017-04-11

In this work, we illustrate the recently introduced concept of the cavity Born-Oppenheimer approximation [ Flick et al. PNAS 2017 , 10.1073/pnas.1615509114 ] for correlated electron-nuclear-photon problems in detail. We demonstrate how an expansion in terms of conditional electronic and photon-nuclear wave functions accurately describes eigenstates of strongly correlated light-matter systems. For a GaAs quantum ring model in resonance with a photon mode we highlight how the ground-state electronic potential-energy surface changes the usual harmonic potential of the free photon mode to a dressed mode with a double-well structure. This change is accompanied by a splitting of the electronic ground-state density. For a model where the photon mode is in resonance with a vibrational transition, we observe in the excited-state electronic potential-energy surface a splitting from a single minimum to a double minimum. Furthermore, for a time-dependent setup, we show how the dynamics in correlated light-matter systems can be understood in terms of population transfer between potential energy surfaces. This work at the interface of quantum chemistry and quantum optics paves the way for the full ab initio description of matter-photon systems.

Elastic layer under axisymmetric indentation and surface energy effects

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Design of a hybrid emissivity domestic electric oven

NASA Astrophysics Data System (ADS)

Isik, Ozgur; Onbasioglu, Seyhan Uygur

2017-10-01

In this study, the radiative properties of the surfaces of an electric oven were investigated. Using experimental data related to an oven-like enclosure, a novel combination of surface properties was developed. Three different surface emissivity combinations were analysed experimentally: low-emissivity, high emissivity (black-coated), and hybrid emissivity. The term "hybrid emissivity design" here corresponds to an enclosure with some high emissive and some low-emissive surfaces. The experiments were carried out according to the EN 50304 standard. When a brick (load) was placed in the enclosure, the view factors between its surfaces were calculated with the Monte Carlo method. These and the measured surface temperatures were then used to calculate the radiative heat fluxes on the surfaces of the load. The three different models were compared with respect to energy consumption and baking time. The hybrid model performed best, with the highest radiative heat transfer between the surfaces of the enclosure and the load and minimum heat loss from the cavity. Thus, it was the most efficient model with the lowest energy consumption and the shortest baking time. The recent European Union regulation regarding the energy labelling of domestic ovens was used.

Long-term performance and characterization of microbial desalination cells in treating domestic wastewater.

PubMed

Luo, Haiping; Xu, Pei; Ren, Zhiyong

2012-09-01

Microbial desalination cell represents a new technology for simultaneous wastewater treatment, water desalination, and energy production. This study characterized the long-term performance of MDC during wastewater treatment and identified the key factors that caused performance decline. The 8-month operation shows that MDC performance decreased over time, as indicated by a 47% decline in current density, a 46% drop in Columbic efficiency, and a 27% decrease in desalination efficiency. Advanced electrochemical, microscopy, and spectroscopy analyses all confirmed biofouling on the anion exchange membrane, which increased system resistance and reduced ionic transfer and energy conversion efficiency. Minor chemical scaling was found on the cation exchange membrane surface. Microbial communities became less diverse at the end of operation, and Proteobacteria spp. was dominant on both anode and AEM fouling layer surface. These results provide insights into the viability of long-term MDC operation on reactor performance and direct system development through membrane optimization. Copyright © 2012 Elsevier Ltd. All rights reserved.

Practical methods for near-term piloted Mars missions

NASA Technical Reports Server (NTRS)

Zubrin, Robert M.; Weaver, David B.

1993-01-01

An evaluation is made of ways of using near-term technologies for direct and semidirect manned Mars missions. A notable feature of the present schemes is the in situ propellant production of CH4/O2 and H2O on the Martian surface in order to reduce surface consumable and return propellant requirements. Medium-energy conjunction class trajectories are shown to be optimal for such missions. Attention is given to the backup plans and abort philosophy of these missions. Either the Russian Energia B or U.S. Saturn VII launch vehicles may be used.

Assessing the sensitivity of a land-surface scheme to the parameter values using a single column model

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

Pitman, A.J.

The sensitivity of a land-surface scheme (the Biosphere Atmosphere Transfer Scheme, BATS) to its parameter values was investigated using a single column model. Identifying which parameters were important in controlling the turbulent energy fluxes, temperature, soil moisture, and runoff was dependent upon many factors. In the simulation of a nonmoisture-stressed tropical forest, results were dependent on a combination of reservoir terms (soil depth, root distribution), flux efficiency terms (roughness length, stomatal resistance), and available energy (albedo). If moisture became limited, the reservoir terms increased in importance because the total fluxes predicted depended on moisture availability and not on the ratemore » of transfer between the surface and the atmosphere. The sensitivity shown by BATS depended on which vegetation type was being simulated, which variable was used to determine sensitivity, the magnitude and sign of the parameter change, the climate regime (precipitation amount and frequency), and soil moisture levels and proximity to wilting. The interactions between these factors made it difficult to identify the most important parameters in BATS. Therefore, this paper does not argue that a particular set of parameters is important in BATS, rather it shows that no general ranking of parameters is possible. It is also emphasized that using `stand-alone` forcing to examine the sensitivity of a land-surface scheme to perturbations, in either parameters or the atmosphere, is unreliable due to the lack of surface-atmospheric feedbacks.« less

Applications of Sunphotometry to Aerosol Extinction and Surface Anisotropy

NASA Technical Reports Server (NTRS)

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

2005-01-01

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

Analysis of Surface and Bulk Behavior in Ni-Pd Alloys

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Noebe, Rondald D.

2003-01-01

The most salient features of the surface structure and bulk behavior of Ni-Pd alloys have been studied using the BFS method for alloys. Large-scale atomistic simulations were performed to investigate surface segregation profiles as a function of temperature, crystal face, and composition. Pd enrichment of the first layer was observed in (111) and (100) surfaces, and enrichment of the top two layers occurred for (110) surfaces. In all cases, the segregation profile shows alternate planes enriched and depleted in Pd. In addition, the phase structure of bulk Ni-Pd alloys as a function of temperature and composition was studied. A weak ordering tendency was observed at low temperatures, which helps explain the compositional oscillations in the segregation profiles. Finally, based on atom-by-atom static energy calculations, a comprehensive explanation for the observed surface and bulk features will be presented in terms of competing chemical and strain energy effects.

Adhesive Viscoelastic Response to Surfaces with Tailored Surface Chemistry

DTIC Science & Technology

2008-12-01

represents the minimum energy where failure occurs. This term (measured at low rates and high temperatures to minimize viscoelastic effects ) is...temperature effects described by Williams-Landel-Ferry (WLF) behavior. In this work, we present initial attempts to correlate interfacial bonding and...either 3-methacryloxypropyltrimethoxysilane 97% (MPS, Avocado Research Chemicals Ltd) or n- propyltrimethoxysilane (PTMO, Degussa Corporation). Each

Thermal electron heating rate: A derivation

NASA Technical Reports Server (NTRS)

Hoegy, W. R.

1983-01-01

The thermal electron heating rate is an important heat source term in the ionospheric electron energy balance equation, representing heating by photoelectrons or by precipitating higher energy electrons. A formula for the thermal electron heating rate is derived from the kinetic equation using the electron-electron collision operator as given by the unified theory of Kihara and Aono. This collision operator includes collective interactions to produce a finite collision operator with an exact Coulomb logarithm term. The derived heating rate O(e) is the sum of three terms, O(e) = O(p) + S + O(int), which are respectively: (1) primary electron production term giving the heating from newly created electrons that have not yet suffered collisions with the ambient electrons; (2) a heating term evaluated on the energy surface m(e)/2 = E(T) at the transition between Maxwellian and tail electrons at E(T); and (3) the integral term representing heating of Maxwellian electrons by energetic tail electrons at energies ET. Published ionospheric electron temperature studies used only the integral term O(int) with differing lower integration limits. Use of the incomplete heating rate could lead to erroneous conclusions regarding electron heat balance, since O(e) is greater than O(int) by as much as a factor of two.

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

NASA Technical Reports Server (NTRS)

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

1999-01-01

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

The influence of idealized surface heterogeneity on virtual turbulent flux measurements

NASA Astrophysics Data System (ADS)

De Roo, Frederik; Mauder, Matthias

2018-04-01

The imbalance of the surface energy budget in eddy-covariance measurements is still an unsolved problem. A possible cause is the presence of land surface heterogeneity, which affects the boundary-layer turbulence. To investigate the impact of surface variables on the partitioning of the energy budget of flux measurements in the surface layer under convective conditions, we set up a systematic parameter study by means of large-eddy simulation. For the study we use a virtual control volume approach, which allows the determination of advection by the mean flow, flux-divergence and storage terms of the energy budget at the virtual measurement site, in addition to the standard turbulent flux. We focus on the heterogeneity of the surface fluxes and keep the topography flat. The surface fluxes vary locally in intensity and these patches have different length scales. Intensity and length scales can vary for the two horizontal dimensions but follow an idealized chessboard pattern. Our main focus lies on surface heterogeneity of the kilometer scale, and one order of magnitude smaller. For these two length scales, we investigate the average response of the fluxes at a number of virtual towers, when varying the heterogeneity length within the length scale and when varying the contrast between the different patches. For each simulation, virtual measurement towers were positioned at functionally different positions (e.g., downdraft region, updraft region, at border between domains, etc.). As the storage term is always small, the non-closure is given by the sum of the advection by the mean flow and the flux-divergence. Remarkably, the missing flux can be described by either the advection by the mean flow or the flux-divergence separately, because the latter two have a high correlation with each other. For kilometer scale heterogeneity, we notice a clear dependence of the updrafts and downdrafts on the surface heterogeneity and likewise we also see a dependence of the energy partitioning on the tower location. For the hectometer scale, we do not notice such a clear dependence. Finally, we seek correlators for the energy balance ratio in the simulations. The correlation with the friction velocity is less pronounced than previously found, but this is likely due to our concentration on effectively strongly to freely convective conditions.

A comparative study on performance of CBN inserts when turning steel under dry and wet conditions

NASA Astrophysics Data System (ADS)

Abdullah Bagaber, Salem; Razlan Yusoff, Ahmad

2017-10-01

Cutting fluids is the most unsustainable components of machining processes, it is negatively impacting on the environmental and additional energy required. Due to its high strength and corrosion resistance, the machinability of stainless steel has attracted considerable interest. This study aims to evaluate performance of cubic boron nitride (CBN) inserts for the machining parameters includes the power consumption and surface roughness. Due to the high single cutting-edge cost of CBN, the performance of significant is importance for hard finish turning. The present work also deals with a comparative study on power consumption and surface roughness under dry and flood conditions. Turning process of the stainless steel 316 was performed. A response surface methodology based box-behnken design (BBD) was utilized for statistical analysis. The optimum process parameters are determined as the overall performance index. The comparison study has been done between dry and wet stainless-steel cut in terms of minimum value of energy and surface roughness. The result shows the stainless still can be machined under dry condition with 18.57% improvement of power consumption and acceptable quality compare to the wet cutting. The CBN tools under dry cutting stainless steel can be used to reduce the environment impacts in terms of no cutting fluid use and less energy required which is effected in machining productivity and profit.

CAUSES: On the Role of Surface Energy Budget Errors to the Warm Surface Air Temperature Error Over the Central United States

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

Ma, H. -Y.; Klein, S. A.; Xie, S.

Many weather forecasting and climate models simulate a warm surface air temperature (T2m) bias over mid-latitude continents during the summertime, especially over the Great Plains. We present here one of a series of papers from a multi-model intercomparison project (CAUSES: Cloud Above the United States and Errors at the Surface), which aims to evaluate the role of cloud, radiation, and precipitation biases in contributing to T2m bias using a short-term hindcast approach with observations mainly from the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) site during the period of April to August 2011. The present study examines the contributionmore » of surface energy budget errors to the bias. All participating models simulate higher net shortwave and longwave radiative fluxes at the surface but there is no consistency on signs of biases in latent and sensible heat fluxes over the Central U.S. and ARM SGP. Nevertheless, biases in net shortwave and downward longwave fluxes, as well as surface evaporative fraction (EF) are the main contributors to T2m bias. Radiation biases are largely affected by cloud simulations, while EF is affected by soil moisture modulated by seasonal accumulated precipitation and evaporation. An approximate equation is derived to further quantify the magnitudes of radiation and EF contributions to T2m bias. Our analysis suggests that radiation errors are always an important source of T2m error for long-term climate runs with EF errors either of equal or lesser importance. However, for the short-term hindcasts, EF errors are more important provided a model has a substantial EF bias.« less

Surface structure determines dynamic wetting.

PubMed

Wang, Jiayu; Do-Quang, Minh; Cannon, James J; Yue, Feng; Suzuki, Yuji; Amberg, Gustav; Shiomi, Junichiro

2015-02-16

Liquid wetting of a surface is omnipresent in nature and the advance of micro-fabrication and assembly techniques in recent years offers increasing ability to control this phenomenon. Here, we identify how surface roughness influences the initial dynamic spreading of a partially wetting droplet by studying the spreading on a solid substrate patterned with microstructures just a few micrometers in size. We reveal that the roughness influence can be quantified in terms of a line friction coefficient for the energy dissipation rate at the contact line, and that this can be described in a simple formula in terms of the geometrical parameters of the roughness and the line-friction coefficient of the planar surface. We further identify a criterion to predict if the spreading will be controlled by this surface roughness or by liquid inertia. Our results point to the possibility of selectively controlling the wetting behavior by engineering the surface structure.

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

PubMed

Yeung, Chi-Wah; Rein, Hubert

2018-02-01

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

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

PubMed

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

2010-03-10

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

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.

40 CFR 302.3 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-07-01

... water, drinking water supply, land surface or subsurface strata, or ambient air within the United States... from a nuclear incident, as those terms are defined in the Atomic Energy Act of 1954, if such release...

40 CFR 302.3 - Definitions.

Code of Federal Regulations, 2011 CFR

2011-07-01

... water, drinking water supply, land surface or subsurface strata, or ambient air within the United States... from a nuclear incident, as those terms are defined in the Atomic Energy Act of 1954, if such release...

40 CFR 302.3 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-07-01

... water, drinking water supply, land surface or subsurface strata, or ambient air within the United States... from a nuclear incident, as those terms are defined in the Atomic Energy Act of 1954, if such release...

40 CFR 302.3 - Definitions.

Code of Federal Regulations, 2012 CFR

2012-07-01

... water, drinking water supply, land surface or subsurface strata, or ambient air within the United States... from a nuclear incident, as those terms are defined in the Atomic Energy Act of 1954, if such release...

40 CFR 302.3 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-07-01

... water, drinking water supply, land surface or subsurface strata, or ambient air within the United States... from a nuclear incident, as those terms are defined in the Atomic Energy Act of 1954, if such release...

United States - Japan evaluation tools and methods.

DOT National Transportation Integrated Search

2014-01-01

Cooperative systems based on intelligent transportation system (ITS) technologies can deliver significant benefits for all road users and the public, especially in terms of safer, more energy-efficient, and environmentally friendly surface transporta...

Non-adiabatic dynamics of molecules in optical cavities

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

Kowalewski, Markus, E-mail: mkowalew@uci.edu; Bennett, Kochise; Mukamel, Shaul, E-mail: smukamel@uci.edu

2016-02-07

Strong coupling of molecules to the vacuum field of micro cavities can modify the potential energy surfaces thereby opening new photophysical and photochemical reaction pathways. While the influence of laser fields is usually described in terms of classical field, coupling to the vacuum state of a cavity has to be described in terms of dressed photon-matter states (polaritons) which require quantized fields. We present a derivation of the non-adiabatic couplings for single molecules in the strong coupling regime suitable for the calculation of the dressed state dynamics. The formalism allows to use quantities readily accessible from quantum chemistry codes likemore » the adiabatic potential energy surfaces and dipole moments to carry out wave packet simulations in the dressed basis. The implications for photochemistry are demonstrated for a set of model systems representing typical situations found in molecules.« less

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.

Surface instability of an imperfectly bonded thin elastic film under surface van der Waals forces

NASA Astrophysics Data System (ADS)

Wang, Xu; Jing, Rong

2017-02-01

This paper studies surface instability of a thin elastic film imperfectly bonded to a rigid substrate interacting with a rigid contactor through van der Waals forces under plane strain conditions. The film-substrate interface is modeled as a linear spring with vanishing thickness described in terms of the normal and tangential interface parameters. Depending on the ratio of the two imperfect interface parameters, the critical value of the Poisson's ratio for the occurrence of surface wrinkling in the absence of surface energy can be greater than, equal to, or smaller than 0.25, which is the critical Poisson's ratio for a perfect film-substrate interface. The critical surface energy for the inhibition of the surface wrinkling is also obtained. Finally, we propose a very simple and effective method to study the surface instability of a multilayered elastic film with imperfect interfaces interacting with a rigid contactor or with another multilayered elastic film (or a multilayered simply supported plate) with imperfect interfaces.

Subwavelength dielectric nanorod chains for energy transfer in the visible range.

PubMed

Li, Dongdong; Zhang, Jingjing; Yan, Changchun; Xu, Zhengji; Zhang, Dao Hua

2017-10-15

We report a new type of energy transfer device, formed by a dielectric nanorod array embedded in a silver slab. Such dielectric chain structures allow surface plasmon wave guiding with large propagation length and highly suppressed crosstalk between adjacent transmission channels. The simulation results show that our proposed design can be used to enhance the energy transfer along the waveguide-like dielectric nanorod chains via coupled plasmons, where the energy spreading is effectively suppressed, and superior imaging properties in terms of resolution and energy transfer distance can be achieved.

Global lake evaporation accelerated by changes in surface energy allocation in a warmer climate

NASA Astrophysics Data System (ADS)

Wang, Wei; Lee, Xuhui; Xiao, Wei; Liu, Shoudong; Schultz, Natalie; Wang, Yongwei; Zhang, Mi; Zhao, Lei

2018-06-01

Lake evaporation is a sensitive indicator of the hydrological response to climate change. Variability in annual lake evaporation has been assumed to be controlled primarily by the incoming surface solar radiation. Here we report simulations with a numerical model of lake surface fluxes, with input data based on a high-emissions climate change scenario (Representative Concentration Pathway 8.5). In our simulations, the global annual lake evaporation increases by 16% by the end of the century, despite little change in incoming solar radiation at the surface. We attribute about half of this projected increase to two effects: periods of ice cover are shorter in a warmer climate and the ratio of sensible to latent heat flux decreases, thus channelling more energy into evaporation. At low latitudes, annual lake evaporation is further enhanced because the lake surface warms more slowly than the air, leading to more long-wave radiation energy available for evaporation. We suggest that an analogous change in the ratio of sensible to latent heat fluxes in the open ocean can help to explain some of the spread among climate models in terms of their sensitivity of precipitation to warming. We conclude that an accurate prediction of the energy balance at the Earth's surface is crucial for evaluating the hydrological response to climate change.

A Low-Cost Energy-Efficient Cableless Geophone Unit for Passive Surface Wave Surveys.

PubMed

Dai, Kaoshan; Li, Xiaofeng; Lu, Chuan; You, Qingyu; Huang, Zhenhua; Wu, H Felix

2015-09-25

The passive surface wave survey is a practical, non-invasive seismic exploration method that has increasingly been used in geotechnical engineering. However, in situ deployment of traditional wired geophones is labor intensive for a dense sensor array. Alternatively, stand-alone seismometers can be used, but they are bulky, heavy, and expensive because they are usually designed for long-term monitoring. To better facilitate field applications of the passive surface wave survey, a low-cost energy-efficient geophone system was developed in this study. The hardware design is presented in this paper. To validate the system's functionality, both laboratory and field experiments were conducted. The unique feature of this newly-developed cableless geophone system allows for rapid field applications of the passive surface wave survey with dense array measurements.

Diffraction of electrons at intermediate energies: The role of phonons

NASA Astrophysics Data System (ADS)

Ascolani, H.; Zampieri, G.

1996-07-01

The intensity of electrons reflected ``elastically'' from crystalline surfaces presents two regimes: the low-energy or LEED regime (<500 eV), in which the electrons are reflected along the Bragg directions, and the intermediate-energy or XPD/AED regime (>500 eV), in which the maxima of intensity are along the main crystallographic axes. We present a model which explains this transition in terms of the excitation/absorption of phonons during the scattering.

Role of the Soil Thermal Inertia in the short term variability of the surface temperature and consequences for the soil-moisture temperature feedback

NASA Astrophysics Data System (ADS)

Cheruy, Frederique; Dufresne, Jean-Louis; Ait Mesbah, Sonia; Grandpeix, Jean-Yves; Wang, Fuxing

2017-04-01

A simple model based on the surface energy budget at equilibrium is developed to compute the sensitivity of the climatological mean daily temperature and diurnal amplitude to the soil thermal inertia. It gives a conceptual framework to quantity the role of the atmospheric and land surface processes in the surface temperature variability and relies on the diurnal amplitude of the net surface radiation, the sensitivity of the turbulent fluxes to the surface temperature and the thermal inertia. The performances of the model are first evaluated with 3D numerical simulations performed with the atmospheric (LMDZ) and land surface (ORCHIDEE) modules of the Institut Pierre Simon Laplace (IPSL) climate model. A nudging approach is adopted, it prevents from using time-consuming long-term simulations required to account for the natural variability of the climate and allow to draw conclusion based on short-term (several years) simulations. In the moist regions the diurnal amplitude and the mean surface temperature are controlled by the latent heat flux. In the dry areas, the relevant role of the stability of the boundary layer and of the soil thermal inertia is demonstrated. In these regions, the sensitivity of the surface temperature to the thermal inertia is high, due to the high contribution of the thermal flux to the energy budget. At high latitudes, when the sensitivity of turbulent fluxes is dominated by the day-time sensitivity of the sensible heat flux to the surface temperature and when this later is comparable to the thermal inertia term of the sensitivity equation, the surface temperature is also partially controlled by the thermal inertia which can rely on the snow properties; In the regions where the latent heat flux exhibits a high day-to-day variability, such as transition regions, the thermal inertia has also significant impact on the surface temperature variability . In these not too wet (energy limited) and not too dry (moisture-limited) soil moisture (SM) ''hot spots'', it is generally admitted that the variability of the surface temperature is explained by the soil moisture trough its control on the evaporation. This work suggests that the impact of the soil moisture on the temperature through its impact on the thermal inertia can be as important as its direct impact on the evaporation. Contrarily to the evaporation related soil-moisture temperature negative feedback, the thermal inertia soil-moisture related feedback newly identified by this work is a positive feedback which limits the cooling when the soil moisture increases. These results suggest that uncertainties in the representation of the soil and snow thermal properties can be responsible of significant biases in numerical simulations and emphasize the need to carefully document and evaluate these quantities in the Land Surface Modules implemented in the climate models.

Near-surface energy transfers from internal tide beams to smaller vertical scale motions

NASA Astrophysics Data System (ADS)

Chou, S.; Staquet, C.; Carter, G. S.; Luther, D. S.

2016-02-01

Mechanical energy capable of causing diapycnal mixing in the ocean is transferred to the internal wave field when barotropic tides pass over underwater topography and generate internal tides. The resulting internal tide energy is confined in vertically limited structures, or beams. As internal tide beams (ITBs) propagate through regions of non-uniform stratification in the upper ocean, wave energy can be scattered through multiple reflections and refractions, be vertically trapped, or transferred to non-tidal frequencies through different nonlinear processes. Various observations have shown that ITBs are no longer detectable in horizontal kinetic energy beyond the first surface reflection. Importantly, this implies that some of the internal tide energy no longer propagates in to the abyssal ocean and consequently will not be available to maintain the density stratification. Using the NHM, a nonlinear and nonhydrostatic model based on the MITgcm, simulations of an ITB propagating up to the sea surface are examined in order to quantify the transformation of ITB energy to other motions. We compare and contrast the transformations enabled by idealized, smoothly-varying stratification with transformations enabled by realistic stratification containing a broad-band vertical wavenumber spectrum of variations. Preliminary two-dimensional results show that scattering due to small-scale structure in realistic stratification profiles from Hawaii can lead to energy being vertically trapped near the surface. Idealized simulations of "locally" generated internal solitary waves are analyzed in terms of energy flux transfers from the ITB to solitary waves, higher harmonics, and mean flow. The amount of internal tide energy which propagates back down after near-surface reflection of the ITB in different environments is quantified.

Nanometer polymer surface features: the influence on surface energy, protein adsorption and endothelial cell adhesion

NASA Astrophysics Data System (ADS)

Carpenter, Joseph; Khang, Dongwoo; Webster, Thomas J.

2008-12-01

Current small diameter (<5 mm) synthetic vascular graft materials exhibit poor long-term patency due to thrombosis and intimal hyperplasia. Tissue engineered solutions have yielded functional vascular tissue, but some require an eight-week in vitro culture period prior to implantation—too long for immediate clinical bedside applications. Previous in vitro studies have shown that nanostructured poly(lactic-co-glycolic acid) (PLGA) surfaces elevated endothelial cell adhesion, proliferation, and extracellular matrix synthesis when compared to nanosmooth surfaces. Nonetheless, these studies failed to address the importance of lateral and vertical surface feature dimensionality coupled with surface free energy; nor did such studies elicit an optimum specific surface feature size for promoting endothelial cell adhesion. In this study, a series of highly ordered nanometer to submicron structured PLGA surfaces of identical chemistry were created using a technique employing polystyrene nanobeads and poly(dimethylsiloxane) (PDMS) molds. Results demonstrated increased endothelial cell adhesion on PLGA surfaces with vertical surface features of size less than 18.87 nm but greater than 0 nm due to increased surface energy and subsequently protein (fibronectin and collagen type IV) adsorption. Furthermore, this study provided evidence that the vertical dimension of nanometer surface features, rather than the lateral dimension, is largely responsible for these increases. In this manner, this study provides key design parameters that may promote vascular graft efficacy.

Wrapping conformations of a polymer on a curved surface

NASA Astrophysics Data System (ADS)

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

2007-03-01

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

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.

Spin polarized electronic states and spin textures at the surface of oxygen-deficient SrTiO3

NASA Astrophysics Data System (ADS)

Jeschke, Harald O.; Altmeyer, Michaela; Rozenberg, Marcelo; Gabay, Marc; Valenti, Roser

We investigate the electronic structure and spin texture at the (001) surface of SrTiO3 in the presence of oxygen vacancies by means of ab initio density functional theory (DFT) calculations of slabs. Relativistic non-magnetic DFT calculations exhibit Rashba-like spin winding with a characteristic energy scale ~ 10 meV. However, when surface magnetism on the Ti ions is included, bands become spin-split with an energy difference ~ 100 meV at the Γ point. This energy scale is comparable to the observations in SARPES experiments performed on the two-dimensional electronic states confined near the (001) surface of SrTiO3. We find the spin polarized state to be the ground state of the system, and while magnetism tends to suppress the effects of the relativistic Rashba interaction, signatures of it are still clearly visible in terms of complex spin textures. We gratefully acknowledge financial support from the Deutsche Forschungsgemeinschaft through grants SFB/TR 49 and FOR 1346.

A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface.

PubMed

Boateng, Isaac W; Tia, Richard; Adei, Evans; Dzade, Nelson Y; Catlow, C Richard A; de Leeuw, Nora H

2017-03-08

The ABO 3 perovskite lanthanum ferrite (LaFeO 3 ) is a technologically important electrode material for nickel-metal hydride batteries, energy storage and catalysis. However, the electrochemical hydrogen adsorption mechanism on LaFeO 3 surfaces remains under debate. In the present study, we have employed spin-polarized density functional theory calculations, with the Hubbard U correction (DFT+U), to unravel the adsorption mechanism of H 2 on the LaFeO 3 (010) surface. We show from our calculated adsorption energies that the preferred site for H 2 adsorption is the Fe-O bridge site, with an adsorption energy of -1.18 eV (including the zero point energy), which resulted in the formation of FeOH and FeH surface species. H 2 adsorption at the surface oxygen resulted in the formation of a water molecule, which leaves the surface to create an oxygen vacancy. The H 2 molecule is found to interact weakly with the Fe and La sites, where it is only physisorbed. The electronic structures of the surface-adsorption systems are discussed via projected density of state and Löwdin population analyses. The implications of the calculated adsorption strengths and structures are discussed in terms of the improved design of nickel-metal hydride (Ni-MH) battery prototypes based on LaFeO 3 .

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.

Transport equations for linear surface waves with random underlying flows

NASA Astrophysics Data System (ADS)

Bal, Guillaume; Chou, Tom

1999-11-01

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

Nano-hydroxyapatite-coated metal-ceramic composite of iron-tricalcium phosphate: Improving the surface wettability, adhesion and proliferation of mesenchymal stem cells in vitro.

PubMed

Surmeneva, Maria A; Kleinhans, Claudia; Vacun, Gabriele; Kluger, Petra Juliane; Schönhaar, Veronika; Müller, Michaela; Hein, Sebastian Boris; Wittmar, Alexandra; Ulbricht, Mathias; Prymak, Oleg; Oehr, Christian; Surmenev, Roman A

2015-11-01

Thin radio-frequency magnetron sputter deposited nano-hydroxyapatite (HA) films were prepared on the surface of a Fe-tricalcium phosphate (Fe-TCP) bioceramic composite, which was obtained using a conventional powder injection moulding technique. The obtained nano-hydroxyapatite coated Fe-TCP biocomposites (nano-HA-Fe-TCP) were studied with respect to their chemical and phase composition, surface morphology, water contact angle, surface free energy and hysteresis. The deposition process resulted in a homogeneous, single-phase HA coating. The ability of the surface to support adhesion and the proliferation of human mesenchymal stem cells (hMSCs) was studied using biological short-term tests in vitro. The surface of the uncoated Fe-TCP bioceramic composite showed an initial cell attachment after 24h of seeding, but adhesion, proliferation and growth did not persist during 14 days of culture. However, the HA-Fe-TCP surfaces allowed cell adhesion, and proliferation during 14 days. The deposition of the nano-HA films on the Fe-TCP surface resulted in higher surface energy, improved hydrophilicity and biocompatibility compared with the surface of the uncoated Fe-TCP. Furthermore, it is suggested that an increase in the polar component of the surface energy was responsible for the enhanced cell adhesion and proliferation in the case of the nano-HA-Fe-TCP biocomposites. Copyright © 2015 Elsevier B.V. All rights reserved.

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

Herman, Michael F.; Currier, Robert Patrick; Clegg, Samuel M.

The impact of isotopic variation on the electronic energy and intermolecular potentials is often suppressed when calculating isotopologue thermodynamics. Intramolecular potential energy surfaces for distinct isotopologues are in fact equivalent under the Born–Oppenheimer approximation, which is sometimes used to imply that the intermolecular interactions are independent of isotopic mass. In this paper, the intermolecular dipole–dipole interaction between hetero-nuclear diatomic molecules is considered. It is shown that the intermolecular potential contains mass-dependent terms even though each nucleus moves on a Born–Oppenheimer surface. Finally, the analysis suggests that mass dependent variations in intermolecular potentials should be included in comprehensive descriptions of isotopologuemore » thermodynamics.« less

Well-tempered metadynamics as a tool for characterizing multi-component, crystalline molecular machines.

PubMed

Ilott, Andrew J; Palucha, Sebastian; Hodgkinson, Paul; Wilson, Mark R

2013-10-10

The well-tempered, smoothly converging form of the metadynamics algorithm has been implemented in classical molecular dynamics simulations and used to obtain an estimate of the free energy surface explored by the molecular rotations in the plastic crystal, octafluoronaphthalene. The biased simulations explore the full energy surface extremely efficiently, more than 4 orders of magnitude faster than unbiased molecular dynamics runs. The metadynamics collective variables used have also been expanded to include the simultaneous orientations of three neighboring octafluoronaphthalene molecules. Analysis of the resultant three-dimensional free energy surface, which is sampled to a very high degree despite its significant complexity, demonstrates that there are strong correlations between the molecular orientations. Although this correlated motion is of limited applicability in terms of exploiting dynamical motion in octafluoronaphthalene, the approach used is extremely well suited to the investigation of the function of crystalline molecular machines.

Surface interactions and fouling properties of Micrococcus luteus with microfiltration membranes.

PubMed

Feng, Lei; Li, Xiufen; Song, Ping; Du, Guocheng; Chen, Jian

2011-11-01

This study was conducted to investigate microbial adhesion of Micrococcus luteus to polypropylene (PP) and polyvinylidene fluoride (PVDF) membranes in relation to the variation of the interfacial energies in the membrane-bacteria systems, for revealing effects of short-range surface interactions on filtration behavior. Both the membranes and M. luteus showed typical strong electron donors and hydrophilic properties. The AB component was dominant in the interfacial energies of the two membrane-bacteria systems. M. luteus presented larger negative U(mlb)(XDLVO) to the PP membrane than to the PVDF membrane. The adhesion experiments also proved that M. luteus had higher adhesion percentage to the PP membrane. This study demonstrated that the adhesion potentials of M. luteus to the PP and PVDF membranes might be explained in terms of bacterium, membrane, and intervening medium surface properties, which are mainly determined by the interfacial energies in the systems according to the XDLVO theory.

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

PubMed

Glushkov, Evgeny; Glushkova, Natalia; Fomenko, Sergey

2015-04-01

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

Electron emission from surfaces resulting from low energy positron bombardment

NASA Astrophysics Data System (ADS)

Mukherjee, Saurabh

Measurements of the secondary electron energy spectra resulting from very low energy positron bombardment of a polycrystalline Au and Cu (100) surfaces are presented that provide evidence for a single step transition from an unbound scattering state to an image potential bound state. The primary positron energy threshold for secondary electron emission and energy cutoff of the positron induced secondary electron energy peak are consistent with an Auger like process in which an incident positron make a transition from a scattering state to a surface-image potential bound while transferring all of the energy difference to an outgoing secondary electron. We term this process: the Auger mediated quantum sticking effect (AQSE). The intensities of the positron induced secondary electron peak are used to estimate the probability of this process as a function of incident positron energy. Positron annihilation induced Auger spectra (PAES) of Cu and Au are presented that are free of all primary beam induced secondary electron background. This background was eliminated by setting the positron beam energy below AQSE threshold. The background free PAES spectra obtained include the first measurements of the low energy tail of CVV Auger transitions all the way down to zero kinetic energy. The integrated intensity of this tail is several times larger than Auger peak itself which provides strong evidence for multi-electron Auger processes.

Examples of Level Products Possible from Existing Assets

NASA Technical Reports Server (NTRS)

Quattrochi, Dale A.

2012-01-01

How do patterns of human environmental and infectious diseases respond to leading environmental changes, particularly to urban growth and change and the associated impacts of urbanization? We use HyspIRI high spatial resolution, multispectral, and multitemporal TIR data to track energy balance and energy flux characteristics for changing land covers/land uses through time to provide synoptic views of impacts on surface energy fluxes, emissivity and temperature and HyspIRI data in conjunction with spatial growth models to project land cover/land use changes in the future to assess impacts on natural and human ecosystems. We use multispectral thermal IR land cover maps at a high spatial resolution (60m) on a weekly basis for long-term validation of surface energy responses and changes in emissivity and integration of HyspIRI TIR data with spatial modeling to assess changes in land cover/land use through time and subsequent changes in thermal energy responses

Post-Closure Inspection, Sampling, and Maintenance Report for the Salmon, Mississippi, Site Calendar Year 2012

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

None

2013-03-01

This report summarizes the 2012 annual inspection, sampling, measurement, and maintenance activities performed at the Salmon, Mississippi, Site (Salmon site). The draft Long-Term Surveillance and Maintenance Plan for the Salmon Site, Lamar County, Mississippi (DOE 2007) specifies the submittal of an annual report of site activities with the results of sample analyses. A revised plan is in preparation. The Long-Term Surveillance Plan for the Salmon, Mississippi, Site is intended for release in 2013. The Salmon site consists of 1,470 acres. The site is located in Lamar County, Mississippi, approximately 10 miles west of Purvis, Mississippi, and about 21 miles southwestmore » of Hattiesburg, Mississippi The State of Mississippi owns the surface real estate subject to certain restrictions related to subsurface penetration. The State is the surface operator; the Mississippi Forestry Commission is its agent. The federal government owns the subsurface real estate (including minerals and some surface features), shares right-of-entry easements with the State, and retains rights related to subsurface monitoring. The U.S. Department of Energy (DOE) Office of Legacy Management (LM), a successor agency to the U.S. Atomic Energy Commission, is responsible for the long-term surveillance of the subsurface real estate« less

The Casimir effect for parallel plates revisited

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

Kawakami, N. A.; Nemes, M. C.; Wreszinski, Walter F.

2007-10-15

The Casimir effect for a massless scalar field with Dirichlet and periodic boundary conditions (bc's) on infinite parallel plates is revisited in the local quantum field theory (lqft) framework introduced by Kay [Phys. Rev. D 20, 3052 (1979)]. The model displays a number of more realistic features than the ones he treated. In addition to local observables, as the energy density, we propose to consider intensive variables, such as the energy per unit area {epsilon}, as fundamental observables. Adopting this view, lqft rejects Dirichlet (the same result may be proved for Neumann or mixed) bc, and accepts periodic bc: inmore » the former case {epsilon} diverges, in the latter it is finite, as is shown by an expression for the local energy density obtained from lqft through the use of the Poisson summation formula. Another way to see this uses methods from the Euler summation formula: in the proof of regularization independence of the energy per unit area, a regularization-dependent surface term arises upon use of Dirichlet bc, but not periodic bc. For the conformally invariant scalar quantum field, this surface term is absent due to the condition of zero trace of the energy momentum tensor, as remarked by De Witt [Phys. Rep. 19, 295 (1975)]. The latter property does not hold in the application to the dark energy problem in cosmology, in which we argue that periodic bc might play a distinguished role.« less

Implementation of Coupled Skin Temperature Analysis and Bias Correction in a Global Atmospheric Data Assimilation System

NASA Technical Reports Server (NTRS)

Radakovich, Jon; Bosilovich, M.; Chern, Jiun-dar; daSilva, Arlindo

2004-01-01

The NASA/NCAR Finite Volume GCM (fvGCM) with the NCAR CLM (Community Land Model) version 2.0 was integrated into the NASA/GMAO Finite Volume Data Assimilation System (fvDAS). A new method was developed for coupled skin temperature assimilation and bias correction where the analysis increment and bias correction term is passed into the CLM2 and considered a forcing term in the solution to the energy balance. For our purposes, the fvDAS CLM2 was run at 1 deg. x 1.25 deg. horizontal resolution with 55 vertical levels. We assimilate the ISCCP-DX (30 km resolution) surface temperature product. The atmospheric analysis was performed 6-hourly, while the skin temperature analysis was performed 3-hourly. The bias correction term, which was updated at the analysis times, was added to the skin temperature tendency equation at every timestep. In this presentation, we focus on the validation of the surface energy budget at the in situ reference sites for the Coordinated Enhanced Observation Period (CEOP). We will concentrate on sites that include independent skin temperature measurements and complete energy budget observations for the month of July 2001. In addition, MODIS skin temperature will be used for validation. Several assimilations were conducted and preliminary results will be presented.

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

NASA Technical Reports Server (NTRS)

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

2012-01-01

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

Simulation studies for surfaces and materials strength

NASA Technical Reports Server (NTRS)

Halicioglu, Timur

1987-01-01

A realistic potential energy function comprising angle dependent terms was employed to describe the potential surface of the N+O2 system. The potential energy parameters were obtained from high level ab-initio results using a nonlinear fitting procedure. It was shown that the potential function is able to reproduce a large number of points on the potential surface with a small rms deviation. A literature survey was conducted to analyze exclusively the status of current small cluster research. This survey turned out to be quite useful in understanding and finding out the existing relationship between theoretical as well as experimental investigative techniques employed by different researchers. Additionally, the importance of the role played by computer simulation in small cluster research, was documented.

Damping of drop oscillations by surfactants and surface viscosity

NASA Technical Reports Server (NTRS)

Rush, Brian M.; Nadim, Ali

1999-01-01

An energy equation is derived for the general case of a viscous drop suspended in a viscous medium with surfactants contaminating the interface. It contains terms that clearly identify dissipation contributions from the viscous effects in the bulk fluids, surface shear and dilatational viscosity effects at the interface, and surfactant transport. An efficient boundary integral method is developed which incorporates the effects of a constant surface dilatational viscosity in simulations of an oscillating two-dimensional inviscid drop. Surface dilatational viscosity is shown to have a significant damping effect on the otherwise undamped inviscid oscillations.

Evaluation of Surface Flux Parameterizations with Long-Term ARM Observations

DOE PAGES

Liu, Gang; Liu, Yangang; Endo, Satoshi

2013-02-01

Surface momentum, sensible heat, and latent heat fluxes are critical for atmospheric processes such as clouds and precipitation, and are parameterized in a variety of models ranging from cloud-resolving models to large-scale weather and climate models. However, direct evaluation of the parameterization schemes for these surface fluxes is rare due to limited observations. This study takes advantage of the long-term observations of surface fluxes collected at the Southern Great Plains site by the Department of Energy Atmospheric Radiation Measurement program to evaluate the six surface flux parameterization schemes commonly used in the Weather Research and Forecasting (WRF) model and threemore » U.S. general circulation models (GCMs). The unprecedented 7-yr-long measurements by the eddy correlation (EC) and energy balance Bowen ratio (EBBR) methods permit statistical evaluation of all six parameterizations under a variety of stability conditions, diurnal cycles, and seasonal variations. The statistical analyses show that the momentum flux parameterization agrees best with the EC observations, followed by latent heat flux, sensible heat flux, and evaporation ratio/Bowen ratio. The overall performance of the parameterizations depends on atmospheric stability, being best under neutral stratification and deteriorating toward both more stable and more unstable conditions. Further diagnostic analysis reveals that in addition to the parameterization schemes themselves, the discrepancies between observed and parameterized sensible and latent heat fluxes may stem from inadequate use of input variables such as surface temperature, moisture availability, and roughness length. The results demonstrate the need for improving the land surface models and measurements of surface properties, which would permit the evaluation of full land surface models.« less

A Low-Cost Energy-Efficient Cableless Geophone Unit for Passive Surface Wave Surveys

PubMed Central

Dai, Kaoshan; Li, Xiaofeng; Lu, Chuan; You, Qingyu; Huang, Zhenhua; Wu, H. Felix

2015-01-01

The passive surface wave survey is a practical, non-invasive seismic exploration method that has increasingly been used in geotechnical engineering. However, in situ deployment of traditional wired geophones is labor intensive for a dense sensor array. Alternatively, stand-alone seismometers can be used, but they are bulky, heavy, and expensive because they are usually designed for long-term monitoring. To better facilitate field applications of the passive surface wave survey, a low-cost energy-efficient geophone system was developed in this study. The hardware design is presented in this paper. To validate the system’s functionality, both laboratory and field experiments were conducted. The unique feature of this newly-developed cableless geophone system allows for rapid field applications of the passive surface wave survey with dense array measurements. PMID:26404270

Quest for Casimir repulsion between Chern-Simons surfaces

NASA Astrophysics Data System (ADS)

Fialkovsky, Ignat; Khusnutdinov, Nail; Vassilevich, Dmitri

2018-04-01

In this paper we critically reconsider the Casimir repulsion between surfaces that carry the Chern-Simons interaction (corresponding to the Hall-type conductivity). We present a derivation of the Lifshitz formula valid for arbitrary planar geometries and discuss its properties. This analysis allows us to resolve some contradictions in the previous literature. We compute the Casimir energy for two surfaces that have constant longitudinal and Hall conductivities. The repulsion is possible only if both surfaces have Hall conductivities of the same sign. However, there is a critical value of the longitudinal conductivity above which the repulsion disappears. We also consider a model where both parity odd and parity even terms in the conductivity are produced by the polarization tensor of surface modes. In contrast to the previous publications [L. Chen and S.-L. Wan, Phys. Rev. B 84, 075149 (2011), 10.1103/PhysRevB.84.075149; Phys. Rev. B 85, 115102 (2012), 10.1103/PhysRevB.85.115102], we include the parity anomaly term. This term ensures that the conductivities vanish for infinitely massive surface modes. We find that at least for a single mode, regardless of the sign and value of its mass, there is no Casimir repulsion.

An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range

NASA Astrophysics Data System (ADS)

Gloor, Guy J.; Jackson, George; Blas, Felipe J.; del Río, Elvira Martín; de Miguel, Enrique

2004-12-01

A Helmholtz free energy density functional is developed to describe the vapor-liquid interface of associating chain molecules. The functional is based on the statistical associating fluid theory with attractive potentials of variable range (SAFT-VR) for the homogenous fluid [A. Gil-Villegas, A. Galindo, P. J. Whitehead, S. J. Mills, G. Jackson, and A. N. Burgess, J. Chem. Phys. 106, 4168 (1997)]. A standard perturbative density functional theory (DFT) is constructed by partitioning the free energy density into a reference term (which incorporates all of the short-range interactions, and is treated locally) and an attractive perturbation (which incorporates the long-range dispersion interactions). In our previous work [F. J. Blas, E. Martín del Río, E. de Miguel, and G. Jackson, Mol. Phys. 99, 1851 (2001); G. J. Gloor, F. J. Blas, E. Martín del Río, E. de Miguel, and G. Jackson, Fluid Phase Equil. 194, 521 (2002)] we used a mean-field version of the theory (SAFT-HS) in which the pair correlations were neglected in the attractive term. This provides only a qualitative description of the vapor-liquid interface, due to the inadequate mean-field treatment of the vapor-liquid equilibria. Two different approaches are used to include the correlations in the attractive term: in the first, the free energy of the homogeneous fluid is partitioned such that the effect of correlations are incorporated in the local reference term; in the second, a density averaged correlation function is incorporated into the perturbative term in a similar way to that proposed by Toxvaerd [S. Toxvaerd, J. Chem. Phys. 64, 2863 (1976)]. The latter is found to provide the most accurate description of the vapor-liquid surface tension on comparison with new simulation data for a square-well fluid of variable range. The SAFT-VR DFT is used to examine the effect of molecular chain length and association on the surface tension. Different association schemes (dimerization, straight and branched chain formation, and network structures) are examined separately. The surface tension of the associating fluid is found to be bounded between the nonassociating and fully associated limits (both of which correspond to equivalent nonassociating systems). The temperature dependence of the surface tension is found to depend strongly on the balance between the strength and range of the association, and on the particular association scheme. In the case of a system with a strong but very localized association interaction, the surface tension exhibits the characteristic "s shaped" behavior with temperature observed in fluids such as water and alkanols. The various types of curves observed in real substances can be reproduced by the theory. It is very gratifying that a DFT based on SAFT-VR free energy can provide an accurate quantitative description of the surface tension of both the model and experimental systems.

Conformal phased surfaces for wireless powering of bioelectronic microdevices

PubMed Central

Agrawal, Devansh R.; Tanabe, Yuji; Weng, Desen; Ma, Andrew; Hsu, Stephanie; Liao, Song-Yan; Zhen, Zhe; Zhu, Zi-Yi; Sun, Chuanbowen; Dong, Zhenya; Yang, Fengyuan; Tse, Hung Fat; Poon, Ada S. Y.; Ho, John S.

2017-01-01

Wireless powering could enable the long-term operation of advanced bioelectronic devices within the human body. Although both enhanced powering depth and device miniaturization can be achieved by shaping the field pattern within the body, existing electromagnetic structures do not provide the spatial phase control required to synthesize such patterns. Here, we describe the design and operation of conformal electromagnetic structures, termed phased surfaces, that interface with non-planar body surfaces and optimally modulate the phase response to enhance the performance of wireless powering. We demonstrate that the phased surfaces can wirelessly transfer energy across anatomically heterogeneous tissues in large animal models, powering miniaturized semiconductor devices (<12 mm3) deep within the body (>4 cm). As an illustration of in vivo operation, we wirelessly regulated cardiac rhythm by powering miniaturized stimulators at multiple endocardial sites in a porcine animal model. PMID:29226018

Numerical modeling of the effects of a free surface on the operating characteristics of Marine Hydrokinetic Turbines

NASA Astrophysics Data System (ADS)

Adamski, Samantha; Aliseda, Alberto

2012-11-01

Marine Hydrokinetic (MHK) turbines are a growing area of research in the renewable energy field because tidal currents are a highly predictable clean energy source. The presence of a free surface may influence the flow around the turbine and in the wake, critically affecting turbine performance and environmental effects through modification of wake physical variables. The characteristic Froude number that control these processes is still a matter of controversy, with the channel depth and turbine's depth, blade tip depth and diameter as potential candidates for a length scale used in literature. We use the Volume of Fluid model to track the free surface dynamics in a RANS simulation with a BEMT model of the turbine to understand the physics of the wake-free surface interactions. Pressure and flow rate boundary conditions for channel's inlet, outlet and air side have been tested in an effort to determine the optimum set of simulation conditions for MHK turbines in rivers or estuaries. Stability and accuracy in terms of power extraction and kinetic and potential energy budgets are considered. The goal of this research is to determine, quantitatively in non dimensional parameter space, the limit between negligible and significant free surface effects on MHK turbine analysis. Supported by DOE through the National Northwest Marine Renewable Energy Center.

Quantifying the Terrestrial Surface Energy Fluxes Using Remotely-Sensed Satellite Data

NASA Astrophysics Data System (ADS)

Siemann, Amanda Lynn

The dynamics of the energy fluxes between the land surface and the atmosphere drive local and regional climate and are paramount to understand the past, present, and future changes in climate. Although global reanalysis datasets, land surface models (LSMs), and climate models estimate these fluxes by simulating the physical processes involved, they merely simulate our current understanding of these processes. Global estimates of the terrestrial, surface energy fluxes based on observations allow us to capture the dynamics of the full climate system. Remotely-sensed satellite data is the source of observations of the land surface which provide the widest spatial coverage. Although net radiation and latent heat flux global, terrestrial, surface estimates based on remotely-sensed satellite data have progressed, comparable sensible heat data products and ground heat flux products have not progressed at this scale. Our primary objective is quantifying and understanding the terrestrial energy fluxes at the Earth's surface using remotely-sensed satellite data with consistent development among all energy budget components [through the land surface temperature (LST) and input meteorology], including validation of these products against in-situ data, uncertainty assessments, and long-term trend analysis. The turbulent fluxes are constrained by the available energy using the Bowen ratio of the un-constrained products to ensure energy budget closure. All final products are within uncertainty ranges of literature values, globally. When validated against the in-situ estimates, the sensible heat flux estimates using the CFSR air temperature and constrained with the products using the MODIS albedo produce estimates closest to the FLUXNET in-situ observations. Poor performance over South America is consistent with the largest uncertainties in the energy budget. From 1984-2007, the longwave upward flux increase due to the LST increase drives the net radiation decrease, and the decrease in the available energy balances the decrease in the sensible heat flux. These datasets are useful for benchmarking climate models and LSM output at the global annual scale and the regional scale subject to the regional uncertainties and performance. Future work should improve the input data, particularly the temperature gradient and Zilitinkevich empirical constant, to reduce uncertainties.

Paths from meso to submesoscale processes in the western Mediterranean Sea

NASA Astrophysics Data System (ADS)

Capó, Esther; Mason, Evan; Hernández-Carrasco, Ismael; Orfila, Alejandro

2017-04-01

In this work we characterize the mesoscale dynamics in the western Mediterranean (WMed) by analyzing the different contributions to the kinetic energy budgets using a 20 year high-resolution numerical model. The length of the numerical solution allows us to consider statistically stationary state of the ocean, a necessary condition for using the quantification of energy budgets as a tool for analyzing dynamical processes. To identify and characterize the different submesoscale processes, we isolate the terms in the energy balance equations (the Lorenz Energy Cycle, LEC, equations) responsible for the production (conversion and generation) of the eddy kinetic energy (EKE). Firstly, by comparing the predominance of each conversion term among the others, three different submesoscale instabilities can be identified in a certain region: baroclinic, barotropic and Kelvin-Helmholtz type. Conversely, given the crucial role of the wind forcing in the dynamics of this area, the generation of kinetic energy by surface winds has been also considered. Finally, a regional analysis of the EKE production terms permits the identification of the areas dominated by submesoscale activity. As will be shown in this work those areas are located near the main currents, and submesoscale processes are strongly influenced by sharp bathymetry-flow interaction.

Energy loss and inelastic diffraction of fast atoms at grazing incidence

NASA Astrophysics Data System (ADS)

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

2018-07-01

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

Improving density functional tight binding predictions of free energy surfaces for peptide condensation reactions in solution

NASA Astrophysics Data System (ADS)

Kroonblawd, Matthew; Goldman, Nir

First principles molecular dynamics using highly accurate density functional theory (DFT) is a common tool for predicting chemistry, but the accessible time and space scales are often orders of magnitude beyond the resolution of experiments. Semi-empirical methods such as density functional tight binding (DFTB) offer up to a thousand-fold reduction in required CPU hours and can approach experimental scales. However, standard DFTB parameter sets lack good transferability and calibration for a particular system is usually necessary. Force matching the pairwise repulsive energy term in DFTB to short DFT trajectories can improve the former's accuracy for chemistry that is fast relative to DFT simulation times (<10 ps), but the effects on slow chemistry and the free energy surface are not well-known. We present a force matching approach to increase the accuracy of DFTB predictions for free energy surfaces. Accelerated sampling techniques are combined with path collective variables to generate the reference DFT data set and validate fitted DFTB potentials without a priori knowledge of transition states. Accuracy of force-matched DFTB free energy surfaces is assessed for slow peptide-forming reactions by direct comparison to DFT results for particular paths. Extensions to model prebiotic chemistry under shock conditions are discussed. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

A new strategy for integrating abundant oxygen functional groups into carbon felt electrode for vanadium redox flow batteries

PubMed Central

Kim, Ki Jae; Lee, Seung-Wook; Yim, Taeeun; Kim, Jae-Geun; Choi, Jang Wook; Kim, Jung Ho; Park, Min-Sik; Kim, Young-Jun

2014-01-01

The effects of surface treatment combining corona discharge and hydrogen peroxide (H2O2) on the electrochemical performance of carbon felt electrodes for vanadium redox flow batteries (VRFBs) have been thoroughly investigated. A high concentration of oxygen functional groups has been successfully introduced onto the surface of the carbon felt electrodes by a specially designed surface treatment, which is mainly responsible for improving the energy efficiency of VRFBs. In addition, the wettability of the carbon felt electrodes also can be significantly improved. The energy efficiency of the VRFB cell employing the surface modified carbon felt electrodes is improved by 7% at high current density (148 mA cm−2). Such improvement is attributed to the faster charge transfer and better wettability allowed by surface-active oxygen functional groups. Moreover, this method is much more competitive than other surface treatments in terms of processing time, production costs, and electrochemical performance. PMID:25366060

Potential energy hypersurface and molecular flexibility

NASA Astrophysics Data System (ADS)

Koča, Jaroslav

1993-02-01

The molecular flexibility phenomenon is discussed from the conformational potential energy(hyper) surface (PES) point of view. Flexibility is considered as a product of three terms: thermodynamic, kinetic and geometrical. Several expressions characterizing absolute and relative molecular flexibility are introduced, depending on a subspace studied of the entire conformational space, energy level E of PES as well as absolute temperature. Results obtained by programs DAISY, CICADA and PANIC in conjunction with molecular mechanics program MMX for flexibility analysis of isopentane, 2,2-dimethylpentane and isohexane molecules are introduced.

A simple hydrologically based model of land surface water and energy fluxes for general circulation models

NASA Technical Reports Server (NTRS)

Liang, XU; Lettenmaier, Dennis P.; Wood, Eric F.; Burges, Stephen J.

1994-01-01

A generalization of the single soil layer variable infiltration capacity (VIC) land surface hydrological model previously implemented in the Geophysical Fluid Dynamics Laboratory (GFDL) general circulation model (GCM) is described. The new model is comprised of a two-layer characterization of the soil column, and uses an aerodynamic representation of the latent and sensible heat fluxes at the land surface. The infiltration algorithm for the upper layer is essentially the same as for the single layer VIC model, while the lower layer drainage formulation is of the form previously implemented in the Max-Planck-Institut GCM. The model partitions the area of interest (e.g., grid cell) into multiple land surface cover types; for each land cover type the fraction of roots in the upper and lower zone is specified. Evapotranspiration consists of three components: canopy evaporation, evaporation from bare soils, and transpiration, which is represented using a canopy and architectural resistance formulation. Once the latent heat flux has been computed, the surface energy balance is iterated to solve for the land surface temperature at each time step. The model was tested using long-term hydrologic and climatological data for Kings Creek, Kansas to estimate and validate the hydrological parameters, and surface flux data from three First International Satellite Land Surface Climatology Project Field Experiment (FIFE) intensive field campaigns in the summer-fall of 1987 to validate the surface energy fluxes.

Evaluating the performance of land surface model ORCHIDEE-CAN v1.0 on water and energy flux estimation with a single- and multi-layer energy budget scheme

NASA Astrophysics Data System (ADS)

Chen, Yiying; Ryder, James; Bastrikov, Vladislav; McGrath, Matthew J.; Naudts, Kim; Otto, Juliane; Ottlé, Catherine; Peylin, Philippe; Polcher, Jan; Valade, Aude; Black, Andrew; Elbers, Jan A.; Moors, Eddy; Foken, Thomas; van Gorsel, Eva; Haverd, Vanessa; Heinesch, Bernard; Tiedemann, Frank; Knohl, Alexander; Launiainen, Samuli; Loustau, Denis; Ogée, Jérôme; Vessala, Timo; Luyssaert, Sebastiaan

2016-09-01

Canopy structure is one of the most important vegetation characteristics for land-atmosphere interactions, as it determines the energy and scalar exchanges between the land surface and the overlying air mass. In this study we evaluated the performance of a newly developed multi-layer energy budget in the ORCHIDEE-CAN v1.0 land surface model (Organising Carbon and Hydrology In Dynamic Ecosystems - CANopy), which simulates canopy structure and can be coupled to an atmospheric model using an implicit coupling procedure. We aim to provide a set of acceptable parameter values for a range of forest types. Top-canopy and sub-canopy flux observations from eight sites were collected in order to conduct this evaluation. The sites crossed climate zones from temperate to boreal and the vegetation types included deciduous, evergreen broad-leaved and evergreen needle-leaved forest with a maximum leaf area index (LAI; all-sided) ranging from 3.5 to 7.0. The parametrization approach proposed in this study was based on three selected physical processes - namely the diffusion, advection, and turbulent mixing within the canopy. Short-term sub-canopy observations and long-term surface fluxes were used to calibrate the parameters in the sub-canopy radiation, turbulence, and resistance modules with an automatic tuning process. The multi-layer model was found to capture the dynamics of sub-canopy turbulence, temperature, and energy fluxes. The performance of the new multi-layer model was further compared against the existing single-layer model. Although the multi-layer model simulation results showed few or no improvements to both the nighttime energy balance and energy partitioning during winter compared with a single-layer model simulation, the increased model complexity does provide a more detailed description of the canopy micrometeorology of various forest types. The multi-layer model links to potential future environmental and ecological studies such as the assessment of in-canopy species vulnerability to climate change, the climate effects of disturbance intensities and frequencies, and the consequences of biogenic volatile organic compound (BVOC) emissions from the terrestrial ecosystem.

Experimental band structure of potassium as measured by angle-resolved photoemission

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

Itchkawitz, B.S.; Lyo, I.; Plummer, E.W.

1990-04-15

The bulk band structure of potassium along the (110) direction was measured using angle-resolved photoemission from an epitaxial potassium film several thousand angstroms thick grown on a Ni(100) substrate. We find the occupied bandwidth to be 1.60{plus minus}0.05 eV, which is narrower than the free-electron bandwidth of 2.12 eV and agrees with recent calculations of the quasiparticle self-energy. A narrow peak near the Fermi level which did not disperse with photon energy was observed for photon energies which, according to the nearly-free-electron model, should yield no direct transitions. A comparison of the binding energy and intensity of the anomalous peakmore » as functions of photon energy is made to the calculations of Shung and Mahan (Phys. Rev. B 38, 3856 (1988)). The discrepancies found are discussed in terms of an enhanced surface photoeffect in the photon energy range 20{le}{h bar}{omega}{le}30 eV. For low photon energies, a bulk peak was also observed due to a surface umklapp process with an intensity comparable to the standard bulk (110) peak. The possible contributions to this strong surface umklapp process from a shear instability at the first few (110) atomic planes is discussed.« less

Single-step uncalcined N-TiO2 synthesis, characterizations and its applications on alachlor photocatalytic degradations

NASA Astrophysics Data System (ADS)

Suwannaruang, Totsaporn; Wantala, Kitirote

2016-09-01

The aims of this research were to synthesize nitrogen doped TiO2 (N-TiO2) photocatalysts produced by hydrothermal technique and to test the degradation performance of alachlor by photocatalytic process under UV irradiations in the effect of aging temperature and time in the preparation process. The characterizations of synthesized TiO2 such as specific surface area, particle size, phase structure and elements were analyzed by using the Brunauer-Emmett-Teller (BET) technique, Transmission Electron Microscopy (TEM), X-ray Diffractometer (XRD) and Energy Dispersive X-ray spectrometer (EDX), respectively. The Central Composite Design (CCD) was used to design the experiment to determine the optimal condition, main effects and their interactions by using specific surface area, percent alachlor removal and observed first-order rate constant as responses. The kinetic reactions of alachlor degradation were explained by using Langmuir-Hinshelwood expression to confirm the reaction took place on the surface of photocatalyst. The results showed that the effect of aging temperatures was significant on surface area, whereas aging time was insignificant. Additionally, the square term of aging temperature and interaction term were shown significant on the specific surface area as well. The highest specific surface area from response surface at aging temperature between 150-175 °C and aging time between 6-13 h was found in a range of 100-106 m2/g. The average particle size of TiO2 was similar to crystallite size. Therefore, it can be concluded that one particle has only one crystal. The element analysis has shown 10% of nitrogen in TiO2 structure that the energy band-gap about 2.95 eV was found. Although, the effects of aging temperature and time on percent alachlor removal and observed first-order rate constants were insignificant, both terms were significant in term of the square for alachlor photocatalytic degradation. The optimal condition of both responses was achieved at an aging temperature of 145 °C and aging time of 12 h.

Skin Temperature Analysis and Bias Correction in a Coupled Land-Atmosphere Data Assimilation System

NASA Technical Reports Server (NTRS)

Bosilovich, Michael G.; Radakovich, Jon D.; daSilva, Arlindo; Todling, Ricardo; Verter, Frances

2006-01-01

In an initial investigation, remotely sensed surface temperature is assimilated into a coupled atmosphere/land global data assimilation system, with explicit accounting for biases in the model state. In this scheme, an incremental bias correction term is introduced in the model's surface energy budget. In its simplest form, the algorithm estimates and corrects a constant time mean bias for each gridpoint; additional benefits are attained with a refined version of the algorithm which allows for a correction of the mean diurnal cycle. The method is validated against the assimilated observations, as well as independent near-surface air temperature observations. In many regions, not accounting for the diurnal cycle of bias caused degradation of the diurnal amplitude of background model air temperature. Energy fluxes collected through the Coordinated Enhanced Observing Period (CEOP) are used to more closely inspect the surface energy budget. In general, sensible heat flux is improved with the surface temperature assimilation, and two stations show a reduction of bias by as much as 30 Wm(sup -2) Rondonia station in Amazonia, the Bowen ratio changes direction in an improvement related to the temperature assimilation. However, at many stations the monthly latent heat flux bias is slightly increased. These results show the impact of univariate assimilation of surface temperature observations on the surface energy budget, and suggest the need for multivariate land data assimilation. The results also show the need for independent validation data, especially flux stations in varied climate regimes.

Sustainability evaluation of Sicily's lemon and orange production: an energy, economic and environmental analysis.

PubMed

Pergola, M; D'Amico, M; Celano, G; Palese, A M; Scuderi, A; Di Vita, G; Pappalardo, G; Inglese, P

2013-10-15

The island of Sicily has a long standing tradition in citrus growing. We evaluated the sustainability of orange and lemon orchards, under organic and conventional farming, using an energy, environmental and economic analysis of the whole production cycle by using a life cycle assessment approach. These orchard systems differ only in terms of a few of the inputs used and the duration of the various agricultural operations. The quantity of energy consumption in the production cycle was calculated by multiplying the quantity of inputs used by the energy conversion factors drawn from the literature. The production costs were calculated considering all internal costs, including equipment, materials, wages, and costs of working capital. The performance of the two systems (organic and conventional), was compared over a period of fifty years. The results, based on unit surface area (ha) production, prove the stronger sustainability of the organic over the conventional system, both in terms of energy consumption and environmental impact, especially for lemons. The sustainability of organic systems is mainly due to the use of environmentally friendly crop inputs (fertilizers, not use of synthetic products, etc.). In terms of production costs, the conventional management systems were more expensive, and both systems were heavily influenced by wages. In terms of kg of final product, the organic production system showed better environmental and energy performances. Copyright © 2013 Elsevier Ltd. All rights reserved.

Photodissociation of phenol via nonadiabatic tunneling: Comparison of two ab initio based potential energy surfaces

NASA Astrophysics Data System (ADS)

Xie, Changjian; Guo, Hua

2017-09-01

The nonadiabatic tunneling-facilitated photodissociation of phenol is investigated using a reduced-dimensional quantum model on two ab initio-based coupled potential energy surfaces (PESs). Although dynamics occurs largely on the lower adiabat, the proximity to a conical intersection between the S1 and S2 states requires the inclusion of both the geometric phase (GP) and diagonal Born-Oppenheimer correction (DBOC). The lifetime of the lowest-lying vibronic state is computed using the diabatic and various adiabatic models. The GP and DBOC terms are found to be essential on one set of PESs, but have a small impact on the other.

An isotopic mass effect on the intermolecular potential

DOE PAGES

Herman, Michael F.; Currier, Robert Patrick; Clegg, Samuel M.

2015-09-28

The impact of isotopic variation on the electronic energy and intermolecular potentials is often suppressed when calculating isotopologue thermodynamics. Intramolecular potential energy surfaces for distinct isotopologues are in fact equivalent under the Born–Oppenheimer approximation, which is sometimes used to imply that the intermolecular interactions are independent of isotopic mass. In this paper, the intermolecular dipole–dipole interaction between hetero-nuclear diatomic molecules is considered. It is shown that the intermolecular potential contains mass-dependent terms even though each nucleus moves on a Born–Oppenheimer surface. Finally, the analysis suggests that mass dependent variations in intermolecular potentials should be included in comprehensive descriptions of isotopologuemore » thermodynamics.« less

Effect of Ag Surfactant on Cu/Co Multilayers Deposited by RF-Ion Beam Sputtering

NASA Astrophysics Data System (ADS)

Amir, S. M.; Gupta, M.; Gupta, A.; Wildes, A.

2011-07-01

In this work, the effect of Ag surfactant in RF-ion beam sputtered Cu/Co multilayers was studied. It was found that when a sub-monolayer of Ag (termed as surfactant) is deposited prior to the deposition of Cu/Co multilayers, the asymmetry in the Cu/Co or Co/Cu interfaces becomes small. Low surface free energy of Ag helps Ag atoms to float when a Cu or Co layer is getting deposited. This balances the difference between the surface free energy of Cu and Co making the interfaces in the multilayers smoother as compared to the case when no Ag surfactant was used.

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.

Clouds not important for control of short-term surface temperatures

NASA Astrophysics Data System (ADS)

Schultz, Colin

2012-01-01

In two recent papers, R. W. Spencer and W. D. Braswell (Remote Sens., 3(8), 1603- 1613, doi:10.3390/rs3081603, 2011) (SB) and R. S. Lindzen and Y.-S. Choi (Asia Pac. J. Atmos. Sci., 47(4), 377-390, doi:10.1007/s13143-011-0023-x, 2011) (LC) argue that clouds act as a primary initiator of surface temperature changes in Earth's climate system. The two sets of authors reached this conclusion by developing a method that tries to determine the Earth's surface temperature by calculating how much energy is stored in the ocean's upper layers, how much of this heat is transferred to the rest of the climate system, how clouds affect the rate at which energy escapes Earth's atmosphere, and how the surface's energy flux changes with temperature. Both studies spurred substantial debate within the media and the public, with the research by SB causing the editor of the journal in which it was published to resign, claiming it should not have been accepted by the journal. Assessing the two studies, Dessler found what he suggests are a number of methodological errors.

Wetting transitions on patterned surfaces with diffuse interaction potentials embedded in a Young-Laplace formulation

NASA Astrophysics Data System (ADS)

Pashos, G.; Kokkoris, G.; Papathanasiou, A. G.; Boudouvis, A. G.

2016-01-01

The Minimum Energy Paths (MEPs) of wetting transitions on pillared surfaces are computed with the Young-Laplace equation, augmented with a pressure term that accounts for liquid-solid interactions. The interactions are smoothed over a short range from the solid phase, therefore facilitating the numerical solution of problems concerning wetting on complex surface patterns. The patterns may include abrupt geometric features, e.g., arrays of rectangular pillars, where the application of the unmodified Young-Laplace is not practical. The MEPs are obtained by coupling the augmented Young-Laplace with the modified string method from which the energy barriers of wetting transitions are eventually extracted. We demonstrate the method on a wetting transition that is associated with the breakdown of superhydrophobic behavior, i.e., the transition from the Cassie-Baxter state to the Wenzel state, taking place on a superhydrophobic pillared surface. The computed energy barriers quantify the resistance of the system to these transitions and therefore, they can be used to evaluate superhydrophobic performance or provide guidelines for optimal pattern design.

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.

Do Ag{sub n} (up to n = 8) clusters retain their identity on graphite? Insights from first-principles calculations including dispersion interactions

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

Singh, Akansha; Sen, Prasenjit, E-mail: prasen@hri.res.in; Majumder, Chiranjib

Adsorption of pre-formed Ag{sub n} clusters for n = 1 − 8 on a graphite substrate is studied within the density functional theory employing the vdW-DF2 functional to treat dispersion interactions. Top sites above surface layer carbon atoms turn out to be most favorable for a Ag adatom, in agreement with experimental observations. The same feature is observed for clusters of almost all sizes which have the lowest energies when the Ag atoms are positioned over top sites. Most gas phase isomers retain their structures over the substrate, though a couple of them undergo significant distortions. Energetics of the adsorptionmore » can be understood in terms of a competition between energy cost of disturbing Ag–Ag bonds in the cluster and energy gain from Ag–C interactions at the surface. Ag{sub 3} turns out to be an exceptional candidate in this regard that undergoes significant structural distortion and has only two of the Ag atoms close to surface C atoms in its lowest energy structure.« less

Theoretical Study of Trimethylacetic Acid Adsorption on CeO 2 (111) Surface

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

Wang, Weina; Thevuthasan, S.; Wang, Wenliang

We investigated trimethylacetic acid (TMAA) adsorption on stoichiometric and oxygen-deficient CeO 2(111) surfaces using density functional theory that accounts for the on-site Coulomb interaction via a Hubbard term (DFT+U) and long-range dispersion correction. Both the molecular state and dissociative state (TMAA → TMA– + H +) were identified on stoichiometric and oxygen-deficient CeO 2(111) surfaces. For the stoichiometric surface, two thermodynamically favorable configurations with adsorption energies of the order of -30 kcal/mol are identified; one is a molecule adsorption state, and the other one is a dissociative state. For the oxygen-deficient surface, dissociative states are more favorable than molecular states.more » Moreover, the most favorable configuration is the dissociative adsorption of TMAA with the adsorption energy of the order of -77 kcal/mol. The dissociated TMA moiety takes the position of oxygen vacancy, forming three Ce–O bonds. The signature vibrational frequencies for these thermodynamically stable structures are reported as well as their electronic structures. The effects of long-range dispersion interactions are found to be negligible for geometries but important for adsorption energies.« less

Theoretical Study of Trimethylacetic Acid Adsorption on CeO 2 (111) Surface

DOE PAGES

Wang, Weina; Thevuthasan, S.; Wang, Wenliang; ...

2016-01-11

We investigated trimethylacetic acid (TMAA) adsorption on stoichiometric and oxygen-deficient CeO 2(111) surfaces using density functional theory that accounts for the on-site Coulomb interaction via a Hubbard term (DFT+U) and long-range dispersion correction. Both the molecular state and dissociative state (TMAA → TMA– + H +) were identified on stoichiometric and oxygen-deficient CeO 2(111) surfaces. For the stoichiometric surface, two thermodynamically favorable configurations with adsorption energies of the order of -30 kcal/mol are identified; one is a molecule adsorption state, and the other one is a dissociative state. For the oxygen-deficient surface, dissociative states are more favorable than molecular states.more » Moreover, the most favorable configuration is the dissociative adsorption of TMAA with the adsorption energy of the order of -77 kcal/mol. The dissociated TMA moiety takes the position of oxygen vacancy, forming three Ce–O bonds. The signature vibrational frequencies for these thermodynamically stable structures are reported as well as their electronic structures. The effects of long-range dispersion interactions are found to be negligible for geometries but important for adsorption energies.« less

Impact of decadal cloud variations on the Earth’s energy budget

DOE PAGES

Zhou, Chen; Zelinka, Mark D.; Klein, Stephen A.

2016-10-31

Feedbacks of clouds on climate change strongly influence the magnitude of global warming. Cloud feedbacks, in turn, depend on the spatial patterns of surface warming, which vary on decadal timescales. Therefore, the magnitude of the decadal cloud feedback could deviate from the long-term cloud feedback. We present climate model simulations to show that the global mean cloud feedback in response to decadal temperature fluctuations varies dramatically due to time variations in the spatial pattern of sea surface temperature. Here, we find that cloud anomalies associated with these patterns significantly modify the Earth’s energy budget. Specifically, the decadal cloud feedback betweenmore » the 1980s and 2000s is substantially more negative than the long-term cloud feedback. This is a result of cooling in tropical regions where air descends, relative to warming in tropical ascent regions, which strengthens low-level atmospheric stability. Under these conditions, low-level cloud cover and its reflection of solar radiation increase, despite an increase in global mean surface temperature. Our results suggest that sea surface temperature pattern-induced low cloud anomalies could have contributed to the period of reduced warming between 1998 and 2013, and o er a physical explanation of why climate sensitivities estimated from recently observed trends are probably biased low.« less

Impact of decadal cloud variations on the Earth’s energy budget

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

Zhou, Chen; Zelinka, Mark D.; Klein, Stephen A.

Feedbacks of clouds on climate change strongly influence the magnitude of global warming. Cloud feedbacks, in turn, depend on the spatial patterns of surface warming, which vary on decadal timescales. Therefore, the magnitude of the decadal cloud feedback could deviate from the long-term cloud feedback. We present climate model simulations to show that the global mean cloud feedback in response to decadal temperature fluctuations varies dramatically due to time variations in the spatial pattern of sea surface temperature. Here, we find that cloud anomalies associated with these patterns significantly modify the Earth’s energy budget. Specifically, the decadal cloud feedback betweenmore » the 1980s and 2000s is substantially more negative than the long-term cloud feedback. This is a result of cooling in tropical regions where air descends, relative to warming in tropical ascent regions, which strengthens low-level atmospheric stability. Under these conditions, low-level cloud cover and its reflection of solar radiation increase, despite an increase in global mean surface temperature. Our results suggest that sea surface temperature pattern-induced low cloud anomalies could have contributed to the period of reduced warming between 1998 and 2013, and o er a physical explanation of why climate sensitivities estimated from recently observed trends are probably biased low.« less

Impact of decadal cloud variations on the Earth's energy budget

NASA Astrophysics Data System (ADS)

Zhou, Chen; Zelinka, Mark D.; Klein, Stephen A.

2016-12-01

Feedbacks of clouds on climate change strongly influence the magnitude of global warming. Cloud feedbacks, in turn, depend on the spatial patterns of surface warming, which vary on decadal timescales. Therefore, the magnitude of the decadal cloud feedback could deviate from the long-term cloud feedback. Here we present climate model simulations to show that the global mean cloud feedback in response to decadal temperature fluctuations varies dramatically due to time variations in the spatial pattern of sea surface temperature. We find that cloud anomalies associated with these patterns significantly modify the Earth's energy budget. Specifically, the decadal cloud feedback between the 1980s and 2000s is substantially more negative than the long-term cloud feedback. This is a result of cooling in tropical regions where air descends, relative to warming in tropical ascent regions, which strengthens low-level atmospheric stability. Under these conditions, low-level cloud cover and its reflection of solar radiation increase, despite an increase in global mean surface temperature. These results suggest that sea surface temperature pattern-induced low cloud anomalies could have contributed to the period of reduced warming between 1998 and 2013, and offer a physical explanation of why climate sensitivities estimated from recently observed trends are probably biased low.

Case analyses and numerical simulation of soil thermal impacts on land surface energy budget based on an off-line land surface model

NASA Astrophysics Data System (ADS)

Guo, W. D.; Sun, S. F.; Qian, Y. F.

2002-05-01

The statistical relationship between soil thermal anomaly and short-term climate change is presented based on a typical case study. Furthermore, possible physical mechanisms behind the relationship are revealed through using an off-line land surface model with a reasonable soil thermal forcing at the bottom of the soil layer. In the first experiment, the given heat flux is 5 W m(-2) at the bottom of the soil layer (in depth of 6.3 m) for 3 months, while only a positive ground temperature anomaly of 0.06degreesC can be found compared to the control run. The anomaly, however, could reach 0.65degreesC if the soil thermal conductivity was one order of magnitude larger. It could be even as large as 0.81degreesC assuming the heat flux at bottom is 10 W m(-2). Meanwhile, an increase of about 10 W m(-2) was detected both for heat flux in soil and sensible heat on land surface, which is not neglectable to the short-term climate change. The results show that considerable response in land surface energy budget could be expected when the soil thermal forcing reaches a certain spatial-temporal scale. Therefore, land surface models should not ignore the upward heat flux from the bottom of the soil layer, Moreover, integration for a longer period of time and coupled land-atmosphere model are also necessary for the better understanding of this issues.

An emerging reactor technology for chemical synthesis: surface acoustic wave-assisted closed-vessel Suzuki coupling reactions.

PubMed

Kulkarni, Ketav; Friend, James; Yeo, Leslie; Perlmutter, Patrick

2014-07-01

In this paper we demonstrate the use of an energy-efficient surface acoustic wave (SAW) device for driving closed-vessel SAW-assisted (CVSAW), ligand-free Suzuki couplings in aqueous media. The reactions were carried out on a mmolar scale with low to ultra-low catalyst loadings. The reactions were driven by heating resulting from the penetration of acoustic energy derived from RF Raleigh waves generated by a piezoelectric chip via a renewable fluid coupling layer. The yields were uniformly high and the reactions could be executed without added ligand and in water. In terms of energy density this new technology was determined to be roughly as efficient as microwaves and superior to ultrasound. Crown Copyright © 2014. Published by Elsevier B.V. All rights reserved.

MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces

NASA Astrophysics Data System (ADS)

Richings, Gareth W.; Habershon, Scott

2018-04-01

We present significant algorithmic improvements to a recently proposed direct quantum dynamics method, based upon combining well established grid-based quantum dynamics approaches and expansions of the potential energy operator in terms of a weighted sum of Gaussian functions. Specifically, using a sum of low-dimensional Gaussian functions to represent the potential energy surface (PES), combined with a secondary fitting of the PES using singular value decomposition, we show how standard grid-based quantum dynamics methods can be dramatically accelerated without loss of accuracy. This is demonstrated by on-the-fly simulations (using both standard grid-based methods and multi-configuration time-dependent Hartree) of both proton transfer on the electronic ground state of salicylaldimine and the non-adiabatic dynamics of pyrazine.

Does surface roughness dominate biophysical forcing of land use and land cover change in the eastern United States?

NASA Astrophysics Data System (ADS)

Burakowski, E. A.; Tawfik, A. B.; Ouimette, A.; Lepine, L. C.; Ollinger, S. V.; Bonan, G. B.; Zarzycki, C. M.; Novick, K. A.

2016-12-01

Changes in land use, land cover, or both promote changes in surface temperature that can amplify or dampen long-term trends driven by natural and anthropogenic climate change by modifying the surface energy budget, primarily through differences in albedo, evapotranspiration, and aerodynamic roughness. Recent advances in variable resolution global models provide the tools necessary to investigate local and global impacts of land use and land cover change by embedding a high-resolution grid over areas of interest in a seamless and computationally efficient manner. Here, we used two eddy covariance tower clusters in the Eastern US (University of New Hampshire UNH and Duke Forest) to validate simulation of surface energy fluxes and properties by the uncoupled Community Land Model (PTCLM4.5) and coupled land-atmosphere Variable-Resolution Community Earth System Model (VR-CESM1.3). Surface energy fluxes and properties are generally well captured by the models for grassland sites, however forested sites tend to underestimate latent heat and overestimate sensible heat flux. Surface roughness emerged as the dominant biophysical forcing factor affecting surface temperature in the eastern United States, generally leading to warmer nighttime temperatures and cooler daytime temperatures. However, the sign and magnitude of the roughness effect on surface temperature was highly sensitive to the calculation of aerodynamic resistance to heat transfer.

Topographic forcing and related uncertainties on glacier surface energy balance in High Mountain Asia

NASA Astrophysics Data System (ADS)

Olson, M.; Rupper, S.; Shean, D. E.

2017-12-01

Topography directly influences the amount of global radiation, as well as other key energy flux terms, arriving on a glacier surface. This is particularly important in regions of variable and complex topography such as High Mountain Asia (HMA). In this region surface energy and mass balance estimates often rely heavily on modeling, and thus require accurate accounting of topography through available remote sensing platforms. Our previous work shows that topographic shading from surrounding terrain can alter the mean daily potential direct shortwave radiation by upwards of 20% for some valley glaciers. In this work, we find in regions of high topographic relief that shading frequently dominates in the ablation zone rather than the accumulation zone, contrary to the findings of some previous studies. This however, is largely dependent on the valley aspect and relative relief of nearby terrain. In addition, we examine the impact of topography, primarily topographic shading, on components of surface energy balance for a large sample of glaciers across different regions in HMA. Our results show that while the impact of topographic shading is highly variable throughout HMA, the magnitude of influence can often be predicted based on simple characteristics such as latitude, valley aspect, and orientation of the immediate surrounding topography. We also explore the uncertainty in topographic shading and in calculated surface energy due to the spatial resolution and accuracy of DEMs. In particular, we compare the shading and energy balance results utilizing a suite of DEMs, including 2 m, 8 m, and 30 m World View DEMs, 30 m ASTER GDEM, 30 m SRTM DEM, and 30 m ALOS DEM. These results will help us improve glacier energy and mass balance modeling accuracy, and demonstrate limitations and uncertainties when modeling changes in surface energy fluxes due to surrounding topography for mountain glaciers.

AccuCLASS - an Enhancement of the Canadian Land Surface Scheme for Climate Assessment Over the Prairies

NASA Astrophysics Data System (ADS)

Loukili, Y.; Woodbury, A. D.; Snelgrove, K. R.

2006-12-01

The Canadian Land Surface Scheme (CLASS) is a numerical model developed at the Canadian Atmospheric Environment Service by Verseghy et al. [1991, 1993, 2000] and used to evaluate the vertical transfer of energy and water between the land surface and three soil layers. Among the features of CLASS its treatment of the land surface as a composite of four primary subareas: canopy and snow covered ground, snow-covered ground, canopy covered soil, and bare soil. The vegetation properties are also related via weighted averages to four types: needleaf trees, broadleaf trees, grass and crops. The incorporation of meteorological data as forcing inputs drives the model through advanced formulae describing the earth surface physics. These include canopy radiation and evapotranspiration, sensible and latent heat fluxes, rainfall interception, infiltration and ponding, snow melt and soil freezing. Such treatment allows for a realistic estimation of the surface energy balance. In this work, a major revision of CLASS, called AccuCLASS, is introduced, which permits a user specified depth and as many soil layers as needed. Almost all the physically based calculations of heat and moisture transfer in CLASS are kept and adequately extended to fit the desired refined mesh. In the resolution of soil temperature and heat flux terms, the GMRES iterative method replaced the explicit algebraic manipulation. Moreover, in the moisture regime, a water table lower boundary condition is added for the future coupling with groundwater models. The results of AccuCLASS are extensively validated for some synthetic runs under real-like seasonal weather conditions and different soil types, through inter-comparing to simulation outputs from SHAW [Flerchinger and Saxon, 1989], HYDRUS-1D [Simunek et al., 1998] and HELP [Schroeder et al., 1994] models. We find that AccuCLASS and SHAW accurately predict moisture and bottom drainage amounts; and that the original CLASS code does not have sufficient grid refinement to track precisely the unsaturated flow below the soil surface. On the other hand, when considering short time scale responses, HELP overestimates the recharge for sandy soils and underestimates it for clayey soils. An improvement of surface energy terms estimation is also carried out by AccuCLASS. Furthermore, some stand-alone tests forced by actual meteorological data over two land squares representative of the Assiniboine Delta Aquifer (ADA) show the importance of our contributions and the ability to provide a more accurate forecast of water mass balance terms. The coupling of this novel version of CLASS to other GCM components will help study objectively the cyclic drought phenomenon on the Canadian Prairies as well as its medium and long term ecological and socio-economic impacts in the region.

Mercury Remediation Technology Development for Lower East Fork Poplar Creek - FY 2016 Progress Report

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

Dickson, Johnbull O.; Smith, John G.; Mehlhorn, Tonia L.

2017-07-01

Mercury remediation is a high priority for the US Department of Energy (DOE) Oak Ridge Office of Environmental Management (OREM), especially at and near the Y-12 National Security Complex (Y-12) where historical mercury use has resulted in contaminated buildings, soils, and downstream surface waters. To address mercury contamination of East Fork Poplar Creek (EFPC), the DOE has adopted a phased, adaptive management approach to remediation, which includes mercury treatment actions at Y-12 in the short-term and research and technology development (TD) to evaluate longer-term solutions in the downstream environment (US Department of Energy 2014).

Shape evolution with angular momentum in Lu isotopes

NASA Astrophysics Data System (ADS)

Kardan, Azam; Sayyah, Sepideh

2016-06-01

The nuclear potential energies of Lu isotopes with neutron number N = 90 - 98 up to high spins are computed within the framework of the unpaired cranked Nilsson-Strutinsky method. The potential and the macroscopic Lublin-Strasbourg drop (LSD) energy-surface diagrams are analyzed in terms of quadrupole deformation and triaxiality parameter. The shape evolution of these isotopes with respect to angular momentum, as well as the neutron number is studied.

Spinning eggs and ballerinas

NASA Astrophysics Data System (ADS)

Cross, Rod

2013-01-01

Measurements are presented on the rise of a spinning egg. It was found that the spin, the angular momentum and the kinetic energy all decrease as the egg rises, unlike the case of a ballerina who can increase her spin and kinetic energy by reducing her moment of inertia. The observed effects can be explained, in part, in terms of rolling friction between the egg and the surface on which it spins.

CAUSES: Diagnosis of the Summertime Warm Bias in CMIP5 Climate Models at the ARM Southern Great Plains Site

NASA Astrophysics Data System (ADS)

Zhang, Chengzhu; Xie, Shaocheng; Klein, Stephen A.; Ma, Hsi-yen; Tang, Shuaiqi; Van Weverberg, Kwinten; Morcrette, Cyril J.; Petch, Jon

2018-03-01

All the weather and climate models participating in the Clouds Above the United States and Errors at the Surface project show a summertime surface air temperature (T2 m) warm bias in the region of the central United States. To understand the warm bias in long-term climate simulations, we assess the Atmospheric Model Intercomparison Project simulations from the Coupled Model Intercomparison Project Phase 5, with long-term observations mainly from the Atmospheric Radiation Measurement program Southern Great Plains site. Quantities related to the surface energy and water budget, and large-scale circulation are analyzed to identify possible factors and plausible links involved in the warm bias. The systematic warm season bias is characterized by an overestimation of T2 m and underestimation of surface humidity, precipitation, and precipitable water. Accompanying the warm bias is an overestimation of absorbed solar radiation at the surface, which is due to a combination of insufficient cloud reflection and clear-sky shortwave absorption by water vapor and an underestimation in surface albedo. The bias in cloud is shown to contribute most to the radiation bias. The surface layer soil moisture impacts T2 m through its control on evaporative fraction. The error in evaporative fraction is another important contributor to T2 m. Similar sources of error are found in hindcast from other Clouds Above the United States and Errors at the Surface studies. In Atmospheric Model Intercomparison Project simulations, biases in meridional wind velocity associated with the low-level jet and the 500 hPa vertical velocity may also relate to T2 m bias through their control on the surface energy and water budget.

Improving wind energy forecasts using an Ensemble Kalman Filter data assimilation technique in a fully coupled hydrologic and atmospheric model

NASA Astrophysics Data System (ADS)

Williams, J. L.; Maxwell, R. M.; Delle Monache, L.

2012-12-01

Wind power is rapidly gaining prominence as a major source of renewable energy. Harnessing this promising energy source is challenging because of the chaotic nature of wind and its propensity to change speed and direction over short time scales. Accurate forecasting tools are critical to support the integration of wind energy into power grids and to maximize its impact on renewable energy portfolios. Numerous studies have shown that soil moisture distribution and land surface vegetative processes profoundly influence atmospheric boundary layer development and weather processes on local and regional scales. Using the PF.WRF model, a fully-coupled hydrologic and atmospheric model employing the ParFlow hydrologic model with the Weather Research and Forecasting model coupled via mass and energy fluxes across the land surface, we have explored the connections between the land surface and the atmosphere in terms of land surface energy flux partitioning and coupled variable fields including hydraulic conductivity, soil moisture and wind speed, and demonstrated that reductions in uncertainty in these coupled fields propagate through the hydrologic and atmospheric system. We have adapted the Data Assimilation Research Testbed (DART), an implementation of the robust Ensemble Kalman Filter data assimilation algorithm, to expand our capability to nudge forecasts produced with the PF.WRF model using observational data. Using a semi-idealized simulation domain, we examine the effects of assimilating observations of variables such as wind speed and temperature collected in the atmosphere, and land surface and subsurface observations such as soil moisture on the quality of forecast outputs. The sensitivities we find in this study will enable further studies to optimize observation collection to maximize the utility of the PF.WRF-DART forecasting system.

The physical basis for estimating wave energy spectra from SAR imagery

NASA Technical Reports Server (NTRS)

Lyzenga, David R.

1987-01-01

Ocean surface waves are imaged by synthetic aperture radar (SAR) through a combination of the effects of changes in the surface slope, surface roughness, and surface motion. Over a limited range of conditions, each of these effects can be described in terms of a linear modulation-transfer function. In such cases, the wave-height spectrum can be estimated in a straightforward manner from the SAR image-intensity spectrum. The range of conditions over which this assumption of linearity is valid is investigated using a numerical simulation model, and the implications of various departures from linearity are discussed.

50 CFR 216.215 - Definitions, terms, and criteria

Code of Federal Regulations, 2012 CFR

2012-10-01

... design employed in order to determine the appropriate marine mammal mitigation/monitoring measures. (b... energy released during the detonation of an explosive-severance charge. (2) Predetonation survey (required for all scenarios) means any marine mammal monitoring survey (e.g., surface, aerial, or acoustic...

50 CFR 216.215 - Definitions, terms, and criteria

Code of Federal Regulations, 2011 CFR

2011-10-01

... design employed in order to determine the appropriate marine mammal mitigation/monitoring measures. (b... energy released during the detonation of an explosive-severance charge. (2) Predetonation survey (required for all scenarios) means any marine mammal monitoring survey (e.g., surface, aerial, or acoustic...

50 CFR 216.215 - Definitions, terms, and criteria

Code of Federal Regulations, 2010 CFR

2010-10-01

... design employed in order to determine the appropriate marine mammal mitigation/monitoring measures. (b... energy released during the detonation of an explosive-severance charge. (2) Predetonation survey (required for all scenarios) means any marine mammal monitoring survey (e.g., surface, aerial, or acoustic...

Surface hardness of different restorative materials after long-term immersion in sports and energy drinks.

PubMed

Erdemir, Ugur; Yildiz, Esra; Eren, Meltem Mert; Ozel, Sevda

2012-01-01

The purpose of this study was to evaluate the effect of sports and energy drinks on the surface hardness of different restorative materials over a 6-month period. Forty-two disk-shaped specimens were prepared for each of the four restorative materials tested: Compoglass F, Filtek Z250, Filtek Supreme, and Premise. Specimens were immersed for 2 min daily, up to 6 months, in six storage solutions (n=7 per material for each solution): distilled water, Powerade, Gatorade, X-IR, Burn, and Red Bull. Surface hardness was measured at baseline, after 1 week, 1 month, and 6 months. Data were analyzed statistically using repeated measures ANOVA followed by the Bonferroni test for multiple comparisons (α=0.05). Surface hardness of the restorative materials was significantly affected by both immersion solution and immersion period (p<0.001). All tested solutions induced significant reduction in surface hardness of the restorative materials over a 6-month immersion period.

Effects of morphology parameters on anti-icing performance in superhydrophobic surfaces

NASA Astrophysics Data System (ADS)

Nguyen, Thanh-Binh; Park, Seungchul; Lim, Hyuneui

2018-03-01

In this paper, we report the contributions of actual ice-substrate contact area and nanopillar height to passive anti-icing performance in terms of adhesion force and freezing time. Well-textured nanopillars with various parameters were fabricated via colloidal lithography and a dry etching process. The nanostructured quartz surface was coated with low-energy material to confer water-repellent properties. These superhydrophobic surfaces were investigated to determine the parameters essential for reducing adhesion strength and delaying freezing time. A well-textured surface with nanopillars of very small top diameter, regardless of height, could reduce adhesion force and delay freezing time in a subsequent de-icing process. Small top diameters of nanopillars also ensured the metastable Cassie-Baxter state based on energy barrier calculations. The results demonstrated the important role of areal fraction in anti-icing efficiency, and the negligible contribution of texture height. This insight into icing phenomena should lead to design of improved ice-phobic surfaces in the future.

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.

Reflection high energy electron diffraction study of nitrogen plasma interactions with a GaAs (100) surface

NASA Astrophysics Data System (ADS)

Hauenstein, R. J.; Collins, D. A.; Cai, X. P.; O'Steen, M. L.; McGill, T. C.

1995-05-01

Effect of a nitrogen electron-cyclotron-resonance (ECR) microwave plasma on near-surface composition, crystal structure, and morphology of the As-stabilized GaAs (100) surface is investigated with the use of digitally image-processed in situ reflection high energy electron diffraction. Nitridation is performed on molecular beam epitaxially (MBE) grown GaAs surfaces near 600 °C under typical conditions for ECR microwave plasma-assisted MBE growth of GaN films on GaAs. Brief plasma exposures (≊3-5 s) are shown to result in a specular, coherently strained, relatively stable, GaN film approximately one monolayer in thickness, which can be commensurately overgrown with GaAs while longer exposures (up to 1 min) result in incommensurate zincblende epitaxial GaN island structures. Specular and nonspecular film formations are explained in terms of N-for-As surface and subsurface anion exchange reactions, respectively. Commensurate growth of ultrathin buried GaN layers in GaAs is achieved.

Change of Energy of the Cubic Subnanocluster of Iron Under Influence of Interstitial and Substitutional Atoms.

PubMed

Nedolya, Anatoliy V; Bondarenko, Natalya V

2016-12-01

Energy change of an iron face-centred cubic subnanocluster was evaluated using molecular mechanics method depending on the position of a carbon interstitial atom and substitutional atoms of nickel. Calculations of all possible positions of impurity atoms show that the energy change of the system are discrete and at certain positions of the atoms are close to continuous.In terms of energy, when all impurity atoms are on the same edge of an atomic cluster, their positions are more advantageous. The presence of nickel atoms on the edge of a cubic cluster resulted in decrease of potential barrier for a carbon atom and decrease in energy in the whole cluster. A similar drift of a carbon atom from central octahedral interstitial site to the surface in the direction <011> occurred under the influence of surface factors.Such configuration corresponds to decreasing symmetry and increasing the number of possible energy states of a subnanocluster, and it corresponds to the condition of spontaneous crystallization process in an isolated system.Taking into account accidental positions of the nickel atom in the iron cluster, such behaviour of the carbon atom can explain the mechanism of growth of a new phase and formation of new clusters in the presence of other kind of atoms because of surface influence.

Rotational Parameters from Vibronic Eigenfunctions of Jahn-Teller Active Molecules

NASA Astrophysics Data System (ADS)

Garner, Scott M.; Miller, Terry A.

2017-06-01

The structure in rotational spectra of many free radical molecules is complicated by Jahn-Teller distortions. Understanding the magnitudes of these distortions is vital to determining the equilibrium geometric structure and details of potential energy surfaces predicted from electronic structure calculations. For example, in the recently studied {\\widetilde{A}^2E^{''} } state of the NO_3 radical, the magnitudes of distortions are yet to be well understood as results from experimental spectroscopic studies of its vibrational and rotational structure disagree with results from electronic structure calculations of the potential energy surface. By fitting either vibrationally resolved spectra or vibronic levels determined by a calculated potential energy surface, we obtain vibronic eigenfunctions for the system as linear combinations of basis functions from products of harmonic oscillators and the degenerate components of the electronic state. Using these vibronic eigenfunctions we are able to predict parameters in the rotational Hamiltonian such as the Watson Jahn-Teller distortion term, h_1, and compare with the results from the analysis of rotational experiments.

PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

NASA Astrophysics Data System (ADS)

Sibaev, Marat; Crittenden, Deborah L.

2016-06-01

The PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis and vibrational configuration interaction (VCI) algorithms, implemented primarily in Python for accessibility but with time-consuming routines written in C. Coriolis coupling terms may be optionally included in the vibrational Hamiltonian. Non-negligible VCI matrix elements are stored in sparse matrix format to alleviate the diagonalization problem. CPU and memory requirements may be further controlled by algorithmic choices and/or numerical screening procedures, and recommended values are established by benchmarking using a test set of 44 molecules for which accurate analytical potential energy surfaces are available. Force fields in normal mode coordinates are obtained from the PyPES library of high quality analytical potential energy surfaces (to 6th order) or by numerical differentiation of analytic second derivatives generated using the GAMESS quantum chemical program package (to 4th order).

Estimate of Rayleigh-to-Love wave ratio in the secondary microseism by colocated ring laser and seismograph

NASA Astrophysics Data System (ADS)

Tanimoto, Toshiro; Hadziioannou, Céline; Igel, Heiner; Wasserman, Joachim; Schreiber, Ulrich; Gebauer, André

2015-04-01

Using a colocated ring laser and an STS-2 seismograph, we estimate the ratio of Rayleigh-to-Love waves in the secondary microseism at Wettzell, Germany, for frequencies between 0.13 and 0.30 Hz. Rayleigh wave surface acceleration was derived from the vertical component of STS-2, and Love wave surface acceleration was derived from the ring laser. Surface wave amplitudes are comparable; near the spectral peak about 0.22 Hz, Rayleigh wave amplitudes are about 20% higher than Love wave amplitudes, but outside this range, Love wave amplitudes become higher. In terms of the kinetic energy, Rayleigh wave energy is about 20-35% smaller on average than Love wave energy. The observed secondary microseism at Wettzell thus consists of comparable Rayleigh and Love waves but contributions from Love waves are larger. This is surprising as the only known excitation mechanism for the secondary microseism, described by Longuet-Higgins (1950), is equivalent to a vertical force and should mostly excite Rayleigh waves.

Fermi level pinning characterisation on ammonium fluoride-treated surfaces of silicon by energy-filtered doping contrast in the scanning electron microscope

PubMed Central

Chee, Augustus K. W.

2016-01-01

Two-dimensional dopant profiling using the secondary electron (SE) signal in the scanning electron microscope (SEM) is a technique gaining impulse for its ability to enable rapid and contactless low-cost diagnostics for integrated device manufacturing. The basis is doping contrast from electrical p-n junctions, which can be influenced by wet-chemical processing methods typically adopted in ULSI technology. This paper describes the results of doping contrast studies by energy-filtering in the SEM from silicon p-n junction specimens that were etched in ammonium fluoride solution. Experimental SE micro-spectroscopy and numerical simulations indicate that Fermi level pinning occurred on the surface of the treated-specimen, and that the doping contrast can be explained in terms of the ionisation energy integral for SEs, which is a function of the dopant concentration, and surface band-bending effects that prevail in the mechanism for doping contrast as patch fields from the specimen are suppressed. PMID:27576347

Kinetic Monte Carlo simulations of ion-induced ripple formation: Dependence on flux, temperature, and defect concentration in the linear regime

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

Chason, E.; Chan, W. L.; Bharathi, M. S.

Low-energy ion bombardment produces spontaneous periodic structures (sputter ripples) on many surfaces. Continuum theories describe the pattern formation in terms of ion-surface interactions and surface relaxation kinetics, but many features of these models (such as defect concentration) are unknown or difficult to determine. In this work, we present results of kinetic Monte Carlo simulations that model surface evolution using discrete atomistic versions of the physical processes included in the continuum theories. From simulations over a range of parameters, we obtain the dependence of the ripple growth rate, wavelength, and velocity on the ion flux and temperature. The results are discussedmore » in terms of the thermally dependent concentration and diffusivity of ion-induced surface defects. We find that in the early stages of ripple formation the simulation results are surprisingly well described by the predictions of the continuum theory, in spite of simplifying approximations used in the continuum model.« less

Optimal Multiple Surface Segmentation With Shape and Context Priors

PubMed Central

Bai, Junjie; Garvin, Mona K.; Sonka, Milan; Buatti, John M.; Wu, Xiaodong

2014-01-01

Segmentation of multiple surfaces in medical images is a challenging problem, further complicated by the frequent presence of weak boundary evidence, large object deformations, and mutual influence between adjacent objects. This paper reports a novel approach to multi-object segmentation that incorporates both shape and context prior knowledge in a 3-D graph-theoretic framework to help overcome the stated challenges. We employ an arc-based graph representation to incorporate a wide spectrum of prior information through pair-wise energy terms. In particular, a shape-prior term is used to penalize local shape changes and a context-prior term is used to penalize local surface-distance changes from a model of the expected shape and surface distances, respectively. The globally optimal solution for multiple surfaces is obtained by computing a maximum flow in a low-order polynomial time. The proposed method was validated on intraretinal layer segmentation of optical coherence tomography images and demonstrated statistically significant improvement of segmentation accuracy compared to our earlier graph-search method that was not utilizing shape and context priors. The mean unsigned surface positioning errors obtained by the conventional graph-search approach (6.30 ± 1.58 μm) was improved to 5.14 ± 0.99 μm when employing our new method with shape and context priors. PMID:23193309

On the neutralization in low energy ion scattering spectroscopy (leiss): He + ions on clean and oxygen covered Ni(001) surfaces

NASA Astrophysics Data System (ADS)

Preuss, E.

1981-10-01

A formula for the He + ion survival probability against neutralization is presented, which was derived from the fit of the azimuthal angular dependence of the Ni peak heights on clean and O covered Ni(001) surfaces observed in LEISS experiments and computer simulations. The formula contains a collision- and two Auger-type neutralization terms for the ion trajectories prolonged by multiple collisions above the "neutralization surface plane", which was assumed to be corrugated and shaped like muffin-tins.

Estimation of Regional Evapotranspiration Using Remotely Sensed Land Surface Temperature. Part 2: Application of Equilibrium Evaporation Model to Estimate Evapotranspiration by Remote Sensing Technique. [Japan

NASA Technical Reports Server (NTRS)

Kotoda, K.; Nakagawa, S.; Kai, K.; Yoshino, M. M.; Takeda, K.; Seki, K.

1985-01-01

In a humid region like Japan, it seems that the radiation term in the energy balance equation plays a more important role for evapotranspiration then does the vapor pressure difference between the surface and lower atmospheric boundary layer. A Priestley-Taylor type equation (equilibrium evaporation model) is used to estimate evapotranspiration. Net radiation, soil heat flux, and surface temperature data are obtained. Only temperature data obtained by remotely sensed techniques are used.

Long-term analysis and appropriate metrics of climate change in Mongolia

NASA Astrophysics Data System (ADS)

Jamiyansharav, Khishigbayar

This study addresses three important issues related to long-term climate change study in Mongolia. Mongolia is one of the biggest land-locked countries in Asia and 75--80 percent of the land is rangeland, which is highly vulnerable to climate change. Climate will affect many sectors critical to the country's economic, social, and ecological welfare. Therefore, it is regionally and globally important to evaluate climate change in Mongolia. Chapter 1 discusses the qualitative and descriptive study on exposure characteristics of the 17 Mongolian meteorological stations, which are part of the Global Climate Observing Network (GCON). The global average temperature anomalies are based in part on the GCON stations' meteorological data. To document the possible exposures surrounding the weather stations, the Mongolian meteorological stations were surveyed during July--August 2005. From the total 17 stations, 47 percent were determined strongly influenced by urban character landscape, 41 percent received some anthropogenic influences, and 12 percent had very little to no anthropogenic influences. Even though the Mongolian meteorological stations' exposure characteristics are better than the European and North American stations' the strict adherence in following WMO guidelines is important and urgently needed. Chapter 2 evaluates the long-term (1961--2005) trends in seasonal and annual surface mean, maximum, minimum temperatures and precipitation. Furthermore, this study compares the long-term mean temperature trends with decadal (1998--2007) trends. This chapter also discusses the extreme climate indices on spatial and temporal scales. According to the results, the long-term linear temperature trends show a clear increasing trend whereas the decadal trends show the decreasing trend mostly in winter and spring. The analysis of extreme indices (1961--2001) indicate that most of the stations frost and icing days are decreased and summer days, tropical nights, monthly maximum value of daily minimum, maximum temperatures and growing season length are increased. Precipitation indices varied substantially and there were no unified temporal and spatial pattern. In addition to that, I am suggesting effective temperature as an appropriate metric to evaluate surface heat change because it counts not only air temperature but also surface humidity. Chapter 3 discusses a case study of grazing intensity on surface energy budgets. To evaluate the land atmospheric interactions over the grassland area depending on the different grazing intensity I conducted the case study over the Shortgrass Steppe Long-Term Ecological Research site on Northern Great Plains of US to imply the findings in semiarid shortgrass steppe of Mongolia. The study site has much of similarities with Mongolian shortgrass steppe and has more frequent, high quality data. This study evaluates the impact of grazing on microclimate and energy budgets in a dry (163 mm) and two near-normal (262 and 260 mm) precipitation years based on continuously measured 20 minute interval data. This study helps to describe surface energy partitioning in semi-arid grasslands that has long history of grazing. The main finding of the study is grazing has a potential impact on the energy partitioning under conditions of higher water availability, but not during dry conditions.

Effect of electrolyte on surface free energy components of feldspar minerals using thin-layer wicking method.

PubMed

Karagüzel, C; Can, M F; Sönmez, E; Celik, M S

2005-05-01

Application of the thin-layer wicking (TLW) technique on powdered minerals is useful for characterizing their surfaces. Albite (Na-feldspar) and orthoclase (K-feldspar) are feldspar minerals which are frequently found in the same matrix. Despite similarities in their physicochemical properties, separation of these minerals from each other by flotation is generally possible in the presence of monovalent salts such as NaCl. Both albite and orthoclase exhibit the same microflotation properties and rather close electrokinetic profiles in the absence of salt. In this study, contact angles of albite and orthoclase determined by the TLW technique yielded close values in the absence and presence of amine collector. While the calculated surface energies and their components determined using contact angle data reveal that the energy terms remain farther apart in the absence of the collector, the differences narrow down at collector concentrations where full flotation recoveries are obtained. However, the effect of addition of NaCl on contact angles and surface free energy components at constant amine concentration indicates that albite is significantly affected by salt addition, whereas orthoclase remains marginally affected. This interesting finding is explained on the basis of ion-exchange properties, the stability of the interface, flotation data, and zeta potential data in the presence of NaCl.

Reversible Addition-Fragmentation Chain Transfer (RAFT) Copolymerization of Fluoroalkyl Polyhedral Oligomeric Silsesquioxane (F-POSS) Macromers (Postprint)

DTIC Science & Technology

2013-02-25

improved surface robustness. These F-POSS/MMA copolymers have also been used to coat cotton fabrics, resulting in both superhydrophobic and oleophobic...resulting in both superhydrophobic and oleophobic behaviour. 15. SUBJECT TERMS 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT 18...These F-POSS/MMA copolymers have also been used to coat cotton fabrics, resulting in both superhydrophobic and oleophobic behaviour.Low surface energy

Diffraction of electrons at intermediate energies: The role of phonons

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

Ascolani, H.; Zampieri, G.

1996-07-01

The intensity of electrons reflected {open_quote}{open_quote}elastically{close_quote}{close_quote} from crystalline surfaces presents two regimes: the low-energy or LEED regime ({lt}500 eV), in which the electrons are reflected along the Bragg directions, and the intermediate-energy or XPD/AED regime ({gt}500 eV), in which the maxima of intensity are along the main crystallographic axes. We present a model which explains this transition in terms of the excitation/absorption of phonons during the scattering. {copyright} {ital 1996 American Institute of Physics.}

Latent heat sink in soil heat flux measurements

USDA-ARS?s Scientific Manuscript database

The surface energy balance includes a term for soil heat flux. Soil heat flux is difficult to measure because it includes conduction and convection heat transfer processes. Accurate representation of soil heat flux is an important consideration in many modeling and measurement applications. Yet, the...

Latent Heat in Soil Heat Flux Measurements

USDA-ARS?s Scientific Manuscript database

The surface energy balance includes a term for soil heat flux. Soil heat flux is difficult to measure because it includes conduction and convection heat transfer processes. Accurate representation of soil heat flux is an important consideration in many modeling and measurement applications. Yet, the...

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

NASA Technical Reports Server (NTRS)

Steffen, K.; Schweiger, A.; Maslanik, J.; Key, J.; Weaver, R.; Barry, R.

1990-01-01

The application of multi-spectral satellite data to estimate polar surface energy fluxes is addressed. To what accuracy and over which geographic areas large scale energy budgets can be estimated are investigated based upon a combination of available remote sensing and climatological data sets. The general approach was to: (1) formulate parameterization schemes for the appropriate sea ice energy budget terms based upon the remotely sensed and/or in-situ data sets; (2) conduct sensitivity analyses using as input both natural variability (observed data in regional case studies) and theoretical variability based upon energy flux model concepts; (3) assess the applicability of these parameterization schemes to both regional and basin wide energy balance estimates using remote sensing data sets; and (4) assemble multi-spectral, multi-sensor data sets for at least two regions of the Arctic Basin and possibly one region of the Antarctic. The type of data needed for a basin-wide assessment is described and the temporal coverage of these data sets are determined by data availability and need as defined by parameterization scheme. The titles of the subjects are as follows: (1) Heat flux calculations from SSM/I and LANDSAT data in the Bering Sea; (2) Energy flux estimation using passive microwave data; (3) Fetch and stability sensitivity estimates of turbulent heat flux; and (4) Surface temperature algorithm.

Thermodynamic foundations of applications of ab initio methods for determination of the adsorbate equilibria: hydrogen at the GaN(0001) surface.

PubMed

Kempisty, Pawel; Strąk, Paweł; Sakowski, Konrad; Kangawa, Yoshihiro; Krukowski, Stanisław

2017-11-08

Thermodynamic foundations of ab initio modeling of vapor-solid and vapor-surface equilibria are introduced. The chemical potential change is divided into enthalpy and entropy terms. The enthalpy path passes through vapor-solid transition at zero temperature. The entropy path avoids the singular point at zero temperature passing a solid-vapor transition under normal conditions, where evaporation entropy is employed. In addition, the thermal changes are calculated. The chemical potential difference contribution of the following terms: vaporization enthalpy, vaporization entropy, the temperature-entropy related change, the thermal enthalpy change and mechanical pressure is obtained. The latter term is negligibly small for the pressure typical for epitaxy. The thermal enthalpy change is two orders smaller than the first three terms which have to be taken into account explicitly. The configurational vaporization entropy change is derived for adsorption processes. The same formulation is derived for vapor-surface equilibria using hydrogen at the GaN(0001) surface as an example. The critical factor is the dependence of the enthalpy of evaporation (desorption energy) on the pinning of the Fermi level bringing a drastic change of the value from 2.24 eV to -2.38 eV. In addition it is shown that entropic contributions considerable change the hydrogen equilibrium pressure over the GaN(0001) surface by several orders of magnitude. Thus a complete and exact formulation of vapor-solid and vapor-surface equilibria is presented.

Assessing impacts of PBL and surface layer schemes in simulating the surface–atmosphere interactions and precipitation over the tropical ocean using observations from AMIE/DYNAMO

DOE PAGES

Qian, Yun; Yan, Huiping; Berg, Larry K.; ...

2016-10-28

Accuracy of turbulence parameterization in representing Planetary Boundary Layer (PBL) processes in climate models is critical for predicting the initiation and development of clouds, air quality issues, and underlying surface-atmosphere-cloud interactions. In this study, we 1) evaluate WRF model-simulated spatial patterns of precipitation and surface fluxes, as well as vertical profiles of potential temperature, humidity, moist static energy and moisture tendency terms as simulated by WRF at various spatial resolutions and with PBL, surface layer and shallow convection schemes against measurements, 2) identify model biases by examining the moisture tendency terms contributed by PBL and convection processes through nudging experiments,more » and 3) evaluate the dependence of modeled surface latent heat (LH) fluxes onPBL and surface layer schemes over the tropical ocean. The results show that PBL and surface parameterizations have surprisingly large impacts on precipitation, convection initiation and surface moisture fluxes over tropical oceans. All of the parameterizations tested tend to overpredict moisture in PBL and free atmosphere, and consequently result in larger moist static energy and precipitation. Moisture nudging tends to suppress the initiation of convection and reduces the excess precipitation. The reduction in precipitation bias in turn reduces the surface wind and LH flux biases, which suggests that the model drifts at least partly because of a positive feedback between precipitation and surface fluxes. The updated shallow convection scheme KF-CuP tends to suppress the initiation and development of deep convection, consequently decreasing precipitation. The Eta surface layer scheme predicts more reasonable LH fluxes and the LH-Wind Speed relationship than the MM5 scheme, especially when coupled with the MYJ scheme. By examining various parameterization schemes in WRF, we identify sources of biases and weaknesses of current PBL, surface layer and shallow convection schemes in reproducing PBL processes, the initiation of convection and intra-seasonal variability of precipitation.« less

Thermodynamically accessible titanium clusters TiN, N = 2-32.

PubMed

Lazauskas, Tomas; Sokol, Alexey A; Buckeridge, John; Catlow, C Richard A; Escher, Susanne G E T; Farrow, Matthew R; Mora-Fonz, David; Blum, Volker W; Phaahla, Tshegofatso M; Chauke, Hasani R; Ngoepe, Phuti E; Woodley, Scott M

2018-05-10

We have performed a genetic algorithm search on the tight-binding interatomic potential energy surface (PES) for small TiN (N = 2-32) clusters. The low energy candidate clusters were further refined using density functional theory (DFT) calculations with the PBEsol exchange-correlation functional and evaluated with the PBEsol0 hybrid functional. The resulting clusters were analysed in terms of their structural features, growth mechanism and surface area. The results suggest a growth mechanism that is based on forming coordination centres by interpenetrating icosahedra, icositetrahedra and Frank-Kasper polyhedra. We identify centres of coordination, which act as centres of bulk nucleation in medium sized clusters and determine the morphological features of the cluster.

Correlated electron-nuclear dynamics with conditional wave functions.

PubMed

Albareda, Guillermo; Appel, Heiko; Franco, Ignacio; Abedi, Ali; Rubio, Angel

2014-08-22

The molecular Schrödinger equation is rewritten in terms of nonunitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear) trajectories. This scheme is exact and does not rely on the tracing out of degrees of freedom. Hence, the use of trajectory-based statistical techniques can be exploited to circumvent the calculation of the computationally demanding Born-Oppenheimer potential-energy surfaces and nonadiabatic coupling elements. The concept of the potential-energy surface is restored by establishing a formal connection with the exact factorization of the full wave function. This connection is used to gain insight from a simplified form of the exact propagation scheme.

Testing for the Possible Influence of Unknown Climate Forcings upon Global Temperature Increases from 1950-2000

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

Anderson, Bruce T.; Knight, Jeff R.; Ringer, Mark A.

2012-10-15

Global-scale variations in the climate system over the last half of the twentieth century, including long-term increases in global-mean near-surface temperatures, are consistent with concurrent human-induced emissions of radiatively active gases and aerosols. However, such consistency does not preclude the possible influence of other forcing agents, including internal modes of climate variability or unaccounted for aerosol effects. To test whether other unknown forcing agents may have contributed to multidecadal increases in global-mean near-surface temperatures from 1950 to 2000, data pertaining to observed changes in global-scale sea surface temperatures and observed changes in radiatively active atmospheric constituents are incorporated into numericalmore » global climate models. Results indicate that the radiative forcing needed to produce the observed long-term trends in sea surface temperatures—and global-mean near-surface temperatures—is provided predominantly by known changes in greenhouse gases and aerosols. Further, results indicate that less than 10% of the long-term historical increase in global-mean near-surface temperatures over the last half of the twentieth century could have been the result of internal climate variability. In addition, they indicate that less than 25%of the total radiative forcing needed to produce the observed long-term trend in global-mean near-surface temperatures could have been provided by changes in net radiative forcing from unknown sources (either positive or negative). These results, which are derived from simple energy balance requirements, emphasize the important role humans have played in modifying the global climate over the last half of the twentieth century.« less

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.

Leakiness of Pinned Neighboring Surface Nanobubbles Induced by Strong Gas-Surface Interaction.

PubMed

Maheshwari, Shantanu; van der Hoef, Martin; Rodrı Guez Rodrı Guez, Javier; Lohse, Detlef

2018-03-27

The stability of two neighboring surface nanobubbles on a chemically heterogeneous surface is studied by molecular dynamics (MD) simulations of binary mixtures consisting of Lennard-Jones (LJ) particles. A diffusion equation-based stability analysis suggests that two nanobubbles sitting next to each other remain stable, provided the contact line is pinned, and that their radii of curvature are equal. However, many experimental observations seem to suggest some long-term kind of ripening or shrinking of the surface nanobubbles. In our MD simulations we find that the growth/dissolution of the nanobubbles can occur due to the transfer of gas particles from one nanobubble to another along the solid substrate. That is, if the interaction between the gas and the solid is strong enough, the solid-liquid interface can allow for the existence of a "tunnel" which connects the liquid-gas interfaces of the two nanobubbles to destabilize the system. The crucial role of the gas-solid interaction energy is a nanoscopic element that hitherto has not been considered in any macroscopic theory of surface nanobubbles and may help to explain experimental observations of the long-term ripening.

Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model.

PubMed

Plotnikov, Nikolay V

2014-08-12

Proposed in this contribution is a protocol for calculating fine-physics (e.g., ab initio QM/MM) free-energy surfaces at a high level of accuracy locally (e.g., only at reactants and at the transition state for computing the activation barrier) from targeted fine-physics sampling and extensive exploratory coarse-physics sampling. The full free-energy surface is still computed but at a lower level of accuracy from coarse-physics sampling. The method is analytically derived in terms of the umbrella sampling and the free-energy perturbation methods which are combined with the thermodynamic cycle and the targeted sampling strategy of the paradynamics approach. The algorithm starts by computing low-accuracy fine-physics free-energy surfaces from the coarse-physics sampling in order to identify the reaction path and to select regions for targeted sampling. Thus, the algorithm does not rely on the coarse-physics minimum free-energy reaction path. Next, segments of high-accuracy free-energy surface are computed locally at selected regions from the targeted fine-physics sampling and are positioned relative to the coarse-physics free-energy shifts. The positioning is done by averaging the free-energy perturbations computed with multistep linear response approximation method. This method is analytically shown to provide results of the thermodynamic integration and the free-energy interpolation methods, while being extremely simple in implementation. Incorporating the metadynamics sampling to the algorithm is also briefly outlined. The application is demonstrated by calculating the B3LYP//6-31G*/MM free-energy barrier for an enzymatic reaction using a semiempirical PM6/MM reference potential. These modifications allow computing the activation free energies at a significantly reduced computational cost but at the same level of accuracy compared to computing full potential of mean force.

Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model

PubMed Central

2015-01-01

Proposed in this contribution is a protocol for calculating fine-physics (e.g., ab initio QM/MM) free-energy surfaces at a high level of accuracy locally (e.g., only at reactants and at the transition state for computing the activation barrier) from targeted fine-physics sampling and extensive exploratory coarse-physics sampling. The full free-energy surface is still computed but at a lower level of accuracy from coarse-physics sampling. The method is analytically derived in terms of the umbrella sampling and the free-energy perturbation methods which are combined with the thermodynamic cycle and the targeted sampling strategy of the paradynamics approach. The algorithm starts by computing low-accuracy fine-physics free-energy surfaces from the coarse-physics sampling in order to identify the reaction path and to select regions for targeted sampling. Thus, the algorithm does not rely on the coarse-physics minimum free-energy reaction path. Next, segments of high-accuracy free-energy surface are computed locally at selected regions from the targeted fine-physics sampling and are positioned relative to the coarse-physics free-energy shifts. The positioning is done by averaging the free-energy perturbations computed with multistep linear response approximation method. This method is analytically shown to provide results of the thermodynamic integration and the free-energy interpolation methods, while being extremely simple in implementation. Incorporating the metadynamics sampling to the algorithm is also briefly outlined. The application is demonstrated by calculating the B3LYP//6-31G*/MM free-energy barrier for an enzymatic reaction using a semiempirical PM6/MM reference potential. These modifications allow computing the activation free energies at a significantly reduced computational cost but at the same level of accuracy compared to computing full potential of mean force. PMID:25136268

Asymmetric shape transitions of epitaxial quantum dots

PubMed Central

2016-01-01

We construct a two-dimensional continuum model to describe the energetics of shape transitions in fully faceted epitaxial quantum dots (strained islands) via minimization of elastic energy and surface energy at fixed volume. The elastic energy of the island is based on a third-order approximation, enabling us to consider shape transitions between pyramids, domes, multifaceted domes and asymmetric intermediate states. The energetics of the shape transitions are determined by numerically calculating the facet lengths that minimize the energy of a given island type of prescribed island volume. By comparing the energy of different island types with the same volume and analysing the energy surface as a function of the island shape parameters, we determine the bifurcation diagram of equilibrium solutions and their stability, as well as the lowest barrier transition pathway for the island shape as a function of increasing volume. The main result is that the shape transition from pyramid to dome to multifaceted dome occurs through sequential nucleation of facets and involves asymmetric metastable transition shapes. We also explicitly determine the effect of corner energy (facet edge energy) on shape transitions and interpret the results in terms of the relative stability of asymmetric island shapes as observed in experiment. PMID:27436989

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Nuclear Energy for Space Exploration

NASA Technical Reports Server (NTRS)

Houts, Michael G.

2010-01-01

Nuclear power and propulsion systems can enable exciting space exploration missions. These include bases on the moon and Mars; and the exploration, development, and utilization of the solar system. In the near-term, fission surface power systems could provide abundant, constant, cost-effective power anywhere on the surface of the Moon or Mars, independent of available sunlight. Affordable access to Mars, the asteroid belt, or other destinations could be provided by nuclear thermal rockets. In the further term, high performance fission power supplies could enable both extremely high power levels on planetary surfaces and fission electric propulsion vehicles for rapid, efficient cargo and crew transfer. Advanced fission propulsion systems could eventually allow routine access to the entire solar system. Fission systems could also enable the utilization of resources within the solar system. Fusion and antimatter systems may also be viable in the future

Design and characterization of textured surfaces for applications in the food industry

NASA Astrophysics Data System (ADS)

Lazzini, G.; Romoli, L.; Blunt, L.; Gemini, L.

2017-12-01

The aim of this work is to design, manufacture and characterize surface morphologies on AISI 316L stainless steel produced by a custom designed laser-texturing strategy. Surface textures were characterized at a micrometric dimension in terms of areal parameters compliant with ISO 25178, and correlations between these parameters and processing parameters (e.g. laser energy dose supplied to the material, repetition rate of the laser pulses and scanning velocity) were investigated. Preliminary efforts were devoted to the research of special requirements for surface morphology that, according to the commonly accepted research on the influence of surface roughness on cellular adhesion on surfaces, should discourage the formation of biofilms. The topographical characterization of the surfaces was performed with a coherence scanning interferometer. This approach showed that increasing doses of energy to the surfaces increased the global level of roughness as well as the surface complexity. Moreover, the behavior of the parameters S pk, S vk also indicates that, due to the ablation process, an increase in the energy dose causes an average increase in the height of the highest peaks and in the depth of the deepest dales. The study of the density of peaks S pd showed that none of the surfaces analyzed here seem to perfectly match the conditions dictated by the theories on cellular adhesion to confer anti-biofouling properties. However, this result seems to be mainly due to the limits of the resolving power of coherence scanning interferometry, which does not allow the resolution of sub-micrometric features which could be crucial in the prevention of cellular attachment.

Interannual Variation of Surface Circulation in the Japan/East Sea due to External Forcings and Intrinsic Variability

NASA Astrophysics Data System (ADS)

Choi, Byoung-Ju; Cho, Seong Hun; Jung, Hee Seok; Lee, Sang-Ho; Byun, Do-Seong; Kwon, Kyungman

2018-03-01

The interannual variation of surface ocean currents can be as large as seasonal variation in the Japan/East Sea (JES). To identify the major factors that cause such interannual variability of surface ocean circulation in the JES, surface circulation was simulated from 1998 to 2009 using a three-dimensional model. Contributions of atmospheric forcing (ATM), open boundary data (OBC), and intrinsic variability (ITV) of the surface flow in the JES on the interannual variability of surface ocean circulation were separately examined using numerical simulations. Variability in surface circulation was quantified in terms of variance in sea surface height, 100-m depth water temperature, and surface currents. ITV was found to be the dominant factor that induced interannual variabilities of surface circulation, the main path of the East Korea Warm Current (EKWC), and surface kinetic energy on a time scale of 2-4 years. OBC and ATM were secondary factors contributing to the interannual variation of surface circulation. Interannual variation of ATM changed the separation latitude of EKWC and increased the variability of surface circulation in the Ulleung Basin. Interannual variation of OBC enhanced low-frequency changes in surface circulation and eddies in the Yamato Basin. It also modulated basin-wide uniform oscillations of sea level. This study suggests that precise estimation of initial conditions using data assimilation is essential for long-term prediction of surface circulation in the JES.

Renewable energy rebound effect?: Estimating the impact of state renewable energy financial incentives on residential electricity consumption

NASA Astrophysics Data System (ADS)

Stephenson, Beth A.

Climate change is a well-documented phenomenon. If left unchecked greenhouse gas emissions will continue global surface warming, likely leading to severe and irreversible impacts. Generating renewable energy has become an increasingly salient topic in energy policy as it may mitigate the impact of climate change. State renewable energy financial incentives have been in place since the mid-1970s in some states and over 40 states have adopted one or more incentives at some point since then. Using multivariate linear and fixed effects regression for the years 2002 through 2012, I estimate the relationship between state renewable energy financial incentives and residential electricity consumption, along with the associated policy implications. My hypothesis is that a renewable energy rebound effect is present; therefore, states with renewable energy financial incentives have a higher rate of residential electricity consumption. I find a renewable energy rebound effect is present in varying degrees for each model, but the results do not definitively indicate how particular incentives influence consumer behavior. States should use caution when adopting and keeping renewable energy financial incentives as this may increase consumption in the short-term. The long-term impact is unclear, making it worthwhile for policymakers to continue studying the potential for renewable energy financial incentives to alter consumer behavior.

Towards a long-term Science Exploitation Plan for the Sea and Land Surface Temperature Radiometer on Sentinel-3 and the Along-Track Scanning Radiometers

NASA Astrophysics Data System (ADS)

Remedios, John J.; Llewellyn-Jones, David

2014-05-01

The Sea and Land Surface Temperature Radiometer (SLSTR) on Sentinel-3 is the latest satellite instrument in a series of dual-angle optical and thermal sensors, the Along-Track Scanning Radiometers (ATSRs). Operating on Sentinel-3, the SLSTR has a number of significant improvements compared to the original ATSRs including wider swaths for nadir and dual angles, emphasis on all surface temperature domains, dedicated fire channels and additional cloud channels. The SLSTR therefore provides some excellent opportunities to extend science undertaken with the ATSRs whilst also providing long-term data sets to investigate climate change. The European Space Agency, together with the Department of Energy and Climate Change, sponsored the production of an Exploitation Plan for the ATSRs. In the last year, this been extended to cover the SLSTR also. The plan enables UK and European member states to plan activities related to SLSTR in a long-term context. Covering climate change, oceanography, land surface, atmosphere and cryosphere science, particular attention is paid to the exploitation of long-term data sets. In the case of SLSTR, relevant products include sea, land, lake and ice surface temperatures; aerosols and clouds; fires and gas flares; land surface reflectances. In this presentation, the SLSTR and ATSR science Exploitation Plan will be outlined with emphasis on SLSTR science opportunities, on appropriate co-ordinating mechanisms and on example implementation plans. Particular attention will be paid to the challenges of linking ATSR records with SLSTR to provide consistent long-term data sets, and on the international context of such data sets. The exploitation plan approach to science may prove relevant and useful for other Sentinel instruments.

Spinorial characterizations of surfaces into three-dimensional homogeneous manifolds

NASA Astrophysics Data System (ADS)

Roth, Julien

2010-06-01

We give spinorial characterizations of isometrically immersed surfaces into three-dimensional homogeneous manifolds with four-dimensional isometry group in terms of the existence of a particular spinor field. This generalizes works by Friedrich for R3 and Morel for S3 and H3. The main argument is the interpretation of the energy-momentum tensor of such a spinor field as the second fundamental form up to a tensor depending on the structure of the ambient space.

Experimental and numerical study of drill bit drop tests on Kuru granite

NASA Astrophysics Data System (ADS)

Fourmeau, Marion; Kane, Alexandre; Hokka, Mikko

2017-01-01

This paper presents an experimental and numerical study of Kuru grey granite impacted with a seven-buttons drill bit mounted on an instrumented drop test machine. The force versus displacement curves during the impact, so-called bit-rock interaction (BRI) curves, were obtained using strain gauge measurements for two levels of impact energy. Moreover, the volume of removed rock after each drop test was evaluated by stereo-lithography (three-dimensional surface reconstruction). A modified version of the Holmquist-Johnson-Cook (MHJC) material model was calibrated using Kuru granite test results available from the literature. Numerical simulations of the single drop tests were carried out using the MHJC model available in the LS-DYNA explicit finite-element solver. The influence of the impact energy and additional confining pressure on the BRI curves and the volume of the removed rock is discussed. In addition, the influence of the rock surface shape before impact was evaluated using two different mesh geometries: a flat surface and a hyperbolic surface. The experimental and numerical results are compared and discussed in terms of drilling efficiency through the mechanical specific energy. This article is part of the themed issue 'Experimental testing and modelling of brittle materials at high strain rates'.

Photoemission intensity oscillations from quantum-well states in the Ag/V(100) overlayer system

NASA Astrophysics Data System (ADS)

Milun, M.; Pervan, P.; Gumhalter, B.; Woodruff, D. P.

1999-02-01

Extensive measurements have been made of the photoemission intensities recorded along the surface normal from quantum-well (QW) states of pseudomorphic Ag layers on V(100) in thicknesses from 1-7 ML as a function of photon energy in the range 15-45 eV. In all cases the QW states lead to intense peaks in the photoemission spectra which show strong oscillations in intensity with photon energy, the energy period of the oscillations becoming shorter as the films become thicker. These effects are explained in terms of interference of surface and interfaces photoemission from the sharp changes in potential at the well boundaries, and a semiquantitative description is achieved via calculations based on a simple asymmetric square-well description in the Adawi formulation of surface photoemission. An alternative picture in which intensity peaks are predicted to correspond to the conditions for direct transitions from bulk states of the overlayer material at the same initial-state energy is shown to be in direct contradiction with some of our observations. The reason for this failure, and the relationship of alternative views of the physical processes, are discussed.

Biofilm on dental implants: a review of the literature.

PubMed

Subramani, Karthikeyan; Jung, Ronald E; Molenberg, Aart; Hammerle, Christoph H F

2009-01-01

The aim of this article was to review the current literature with regard to biofilm formation on dental implants and the influence of surface characteristics (chemistry, surface free energy, and roughness) of dental implant and abutment materials and their design features on biofilm formation and its sequelae. An electronic MEDLINE literature search was conducted of studies published between 1966 and June 2007. The following search terms were used: biofilm and dental implants, biofilm formation/plaque bacterial adhesion and implants, plaque/biofilm and surface characteristics/roughness/surface free energy of titanium dental implants, implant-abutment interface and plaque/biofilm, biofilm and supragingival/subgingival plaque microbiology, biofilm/plaque and implant infection, antibacterial/bacteriostatic titanium, titanium nanocoating/nanopatterning, antimicrobial drug/titanium implant. Both in vitro and in vivo studies were included in this review. Fifty-three articles were identified in this review process. The articles were categorized with respect to their context on biofilm formation on teeth and dental implant surfaces and with regard to the influence of surface characteristics of implant biomaterials (especially titanium) and design features of implant and abutment components on biofilm formation. The current state of literature is more descriptive, rather than providing strong data that could be analyzed through meta-analysis. Basic research articles on surface modification of titanium were also included in the review to analyze the applications of such studies on the fabrication of implant surfaces that could possibly decrease early bacterial colonization and biofilm formation. Increase in surface roughness and surface free energy facilitates biofilm formation on dental implant and abutment surfaces, although this conclusion is derived from largely descriptive literature. Surface chemistry and the design features of the implant-abutment configuration also play a significant role in biofilm formation.

Turbulence Kinetic Energy budget during the afternoon transition - Part 1: Observed surface TKE budget and boundary layer description for 10 intensive observation period days

NASA Astrophysics Data System (ADS)

Nilsson, E.; Lohou, F.; Lothon, M.; Pardyjak, E.; Mahrt, L.; Darbieu, C.

2015-11-01

The decay of turbulence kinetic energy (TKE) and its budget in the afternoon period from mid-day until zero buoyancy flux at the surface is studied in a two-part paper by means of measurements from the Boundary Layer Late Afternoon and Sunset Turbulence (BLLAST) field campaign for 10 Intensive Observation Period days. Here, in Part 1, near-surface measurements from a small tower are used to estimate a TKE budget. The overall boundary layer characteristics and meso-scale situation at the site are also described based upon taller tower measurements, radiosoundings and remote sensing instrumentation. Analysis of the TKE budget during the afternoon transition reveals a variety of different surface layer dynamics in terms of TKE and TKE decay. This is largely attributed to variations in the 8 m wind speed, which is responsible for different amounts of near-surface shear production on different afternoons and variations within some of the afternoon periods. The partitioning of near surface production into local dissipation and transport in neutral and unstably stratified conditions was investigated. Although variations exist both between and within afternoons, as a rule of thumb, our results suggest that about 50 % of the near surface production of TKE is compensated by local dissipation near the surface, leaving about 50 % available for transport. This result indicates that it is important to also consider TKE transport as a factor influencing the near-surface TKE decay rate, which in many earlier studies has mainly been linked with the production terms of TKE by buoyancy and wind shear. We also conclude that the TKE tendency is smaller than the other budget terms, indicating a quasi-stationary evolution of TKE in the afternoon transition. Even though the TKE tendency was observed to be small, a strong correlation to mean buoyancy production of -0.69 was found for the afternoon period. For comparison with previous results, the TKE budget terms are normalized with friction velocity and measurement height and discussed in the framework of Monin-Obukhov similarity theory. Empirically fitted expressions are presented. Alternatively, we also suggest a non-local parametrization of dissipation using a TKE-length scale model which takes into account the boundary layer depth in addition to distance above the ground. The non-local formulation is shown to give a better description of dissipation compared to a local parametrization.

Turbulence kinetic energy budget during the afternoon transition - Part 1: Observed surface TKE budget and boundary layer description for 10 intensive observation period days

NASA Astrophysics Data System (ADS)

Nilsson, Erik; Lohou, Fabienne; Lothon, Marie; Pardyjak, Eric; Mahrt, Larry; Darbieu, Clara

2016-07-01

The decay of turbulence kinetic energy (TKE) and its budget in the afternoon period from midday until zero-buoyancy flux at the surface is studied in a two-part paper by means of measurements from the Boundary Layer Late Afternoon and Sunset Turbulence (BLLAST) field campaign for 10 intensive observation period days. Here, in Part 1, near-surface measurements from a small tower are used to estimate a TKE budget. The overall boundary layer characteristics and mesoscale situation at the site are also described based upon taller tower measurements, radiosoundings and remote sensing instrumentation. Analysis of the TKE budget during the afternoon transition reveals a variety of different surface layer dynamics in terms of TKE and TKE decay. This is largely attributed to variations in the 8 m wind speed, which is responsible for different amounts of near-surface shear production on different afternoons and variations within some of the afternoon periods. The partitioning of near-surface production into local dissipation and transport in neutral and unstably stratified conditions was investigated. Although variations exist both between and within afternoons, as a rule of thumb, our results suggest that about 50 % of the near-surface production of TKE is compensated for by local dissipation near the surface, leaving about 50 % available for transport. This result indicates that it is important to also consider TKE transport as a factor influencing the near-surface TKE decay rate, which in many earlier studies has mainly been linked with the production terms of TKE by buoyancy and wind shear. We also conclude that the TKE tendency is smaller than the other budget terms, indicating a quasi-stationary evolution of TKE in the afternoon transition. Even though the TKE tendency was observed to be small, a strong correlation to mean buoyancy production of -0.69 was found for the afternoon period. For comparison with previous results, the TKE budget terms are normalized with friction velocity and measurement height and discussed in the framework of Monin-Obukhov similarity theory. Empirically fitted expressions are presented. Alternatively, we also suggest a non-local parametrization of dissipation using a TKE-length scale model which takes into account the boundary layer depth in addition to distance above the ground. The non-local formulation is shown to give a better description of dissipation compared to a local parametrization.

Biogenic Emission Inventories: Scaling Local Biogenic Measurements to Regions

NASA Astrophysics Data System (ADS)

Lamb, B.; Pressley, S.; Westberg, H.; Guenther, A.

2002-12-01

Biogenic Hydrocarbons, such as isoprene, are important trace gas species that are naturally emitted by vegetation and that affect the oxidative capacity of the atmosphere. Biogenic emissions are regulated by many environmental variables; the most important variables are thought to be temperature and light. Long-term isoprene flux measurements are useful for verifying existing canopy models and exploring other correlations between isoprene fluxes and environmental parameters. Biogenic Emission Models, such as BEIS (Biogenic Emission Inventory System) rely on above canopy environmental parameters and below canopy scaling factors to estimate canopy scale biogenic hydrocarbon fluxes. Other models, which are more complex, are coupled micrometeorological and physiological modules that provide feedback mechanisms present in a canopy environment. These types of models can predict biogenic emissions well, however, the required input is extensive, and for regional applications, they can be cumbersome. This paper presents analyses based on long-term isoprene flux measurements that have been collected since 1999 at the AmeriFlux site located at the University of Michigan Biological Station (UMBS) as part of the Program for Research on Oxidants: PHotochemistry, Emissions, and Transport (PROPHET). The goals of this research were to explore a potential relationship between the surface energy budget (primarily sensible heat flux) and isoprene emissions. Our hypothesis is that the surface energy flux is a better model parameter for isoprene emissions at the canopy scale than temperature and light levels, and the link to the surface energy budget will provide a significant improvement in isoprene emission models. Preliminary results indicate a significant correlation between daily isoprene emissions and sensible heat fluxes for a predominantly aspen/oak stand located in northern Michigan. Since surface energy budgets are an integral part of mesoscale meteorological models, this could potentially be a useful tool for including biogenic emissions into regional atmospheric models. Comparison of measured isoprene fluxes with current BEIS estimates will also be shown as an example of where emission inventories currently stand.

Effects of spin excitons on the surface states of SmB 6 : A photoemission study

DOE PAGES

Arab, Arian; Gray, A. X.; Nemšák, S.; ...

2016-12-12

We present the results of a high-resolution valence-band photoemission spectroscopic study of SmB 6 which shows evidence for a V-shaped density of states of surface origin within the bulk gap. The spectroscopy data are interpreted in terms of the existence of heavy 4 f surface states, which may be useful in resolving the controversy concerning the disparate surface Fermi-surface velocities observed in experiments. Most importantly, we find that the temperature dependence of the valence-band spectrum indicates that a small feature appears at a binding energy of about - 9 meV at low temperatures. We also attribute this feature tomore » a resonance caused by the spin-exciton scattering in SmB 6 which destroys the protection of surface states due to time-reversal invariance and spin-momentum locking. Thus, the existence of a low-energy spin exciton may be responsible for the scattering, which suppresses the formation of coherent surface quasiparticles and the appearance of the saturation of the resistivity to temperatures much lower than the coherence temperature associated with the opening of the bulk gap.« less

Energy transfer dynamics and kinetics of elementary processes (promoted) by gas-phase CO2 -N2 collisions: Selectivity control by the anisotropy of the interaction.

PubMed

Lombardi, Andrea; Pirani, Fernando; Laganà, Antonio; Bartolomei, Massimiliano

2016-06-15

In this work, we exploit a new formulation of the potential energy and of the related computational procedures, which embodies the coupling between the intra and intermolecular components, to characterize possible propensities of the collision dynamics in energy transfer processes of interest for simulation and control of phenomena occurring in a variety of equilibrium and nonequilibrium environments. The investigation reported in the paper focuses on the prototype CO2 -N2 system, whose intramolecular component of the interaction is modeled in terms of a many body expansion while the intermolecular component is modeled in terms of a recently developed bonds-as-interacting-molecular-centers' approach. The main advantage of this formulation of the potential energy surface is that of being (a) truly full dimensional (i.e., all the variations of the coordinates associated with the molecular vibrations and rotations on the geometrical and electronic structure of the monomers, are explicitly taken into account without freezing any bonds or angles), (b) more flexible than other usual formulations of the interaction and (c) well suited for fitting procedures better adhering to accurate ab initio data and sensitive to experimental arrangement dependent information. Specific attention has been given to the fact that a variation of vibrational and rotational energy has a higher (both qualitative and quantitative) impact on the energy transfer when a more accurate formulation of the intermolecular interaction (with respect to that obtained when using rigid monomers) is adopted. This makes the potential energy surface better suited for the kinetic modeling of gaseous mixtures in plasma, combustion and atmospheric chemistry computational applications. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

A Simple PB/LIE Free Energy Function Accurately Predicts the Peptide Binding Specificity of the Tiam1 PDZ Domain.

PubMed

Panel, Nicolas; Sun, Young Joo; Fuentes, Ernesto J; Simonson, Thomas

2017-01-01

PDZ domains generally bind short amino acid sequences at the C-terminus of target proteins, and short peptides can be used as inhibitors or model ligands. Here, we used experimental binding assays and molecular dynamics simulations to characterize 51 complexes involving the Tiam1 PDZ domain and to test the performance of a semi-empirical free energy function. The free energy function combined a Poisson-Boltzmann (PB) continuum electrostatic term, a van der Waals interaction energy, and a surface area term. Each term was empirically weighted, giving a Linear Interaction Energy or "PB/LIE" free energy. The model yielded a mean unsigned deviation of 0.43 kcal/mol and a Pearson correlation of 0.64 between experimental and computed free energies, which was superior to a Null model that assumes all complexes have the same affinity. Analyses of the models support several experimental observations that indicate the orientation of the α 2 helix is a critical determinant for peptide specificity. The models were also used to predict binding free energies for nine new variants, corresponding to point mutants of the Syndecan1 and Caspr4 peptides. The predictions did not reveal improved binding; however, they suggest that an unnatural amino acid could be used to increase protease resistance and peptide lifetimes in vivo . The overall performance of the model should allow its use in the design of new PDZ ligands in the future.

A Simple PB/LIE Free Energy Function Accurately Predicts the Peptide Binding Specificity of the Tiam1 PDZ Domain

PubMed Central

Panel, Nicolas; Sun, Young Joo; Fuentes, Ernesto J.; Simonson, Thomas

2017-01-01

PDZ domains generally bind short amino acid sequences at the C-terminus of target proteins, and short peptides can be used as inhibitors or model ligands. Here, we used experimental binding assays and molecular dynamics simulations to characterize 51 complexes involving the Tiam1 PDZ domain and to test the performance of a semi-empirical free energy function. The free energy function combined a Poisson-Boltzmann (PB) continuum electrostatic term, a van der Waals interaction energy, and a surface area term. Each term was empirically weighted, giving a Linear Interaction Energy or “PB/LIE” free energy. The model yielded a mean unsigned deviation of 0.43 kcal/mol and a Pearson correlation of 0.64 between experimental and computed free energies, which was superior to a Null model that assumes all complexes have the same affinity. Analyses of the models support several experimental observations that indicate the orientation of the α2 helix is a critical determinant for peptide specificity. The models were also used to predict binding free energies for nine new variants, corresponding to point mutants of the Syndecan1 and Caspr4 peptides. The predictions did not reveal improved binding; however, they suggest that an unnatural amino acid could be used to increase protease resistance and peptide lifetimes in vivo. The overall performance of the model should allow its use in the design of new PDZ ligands in the future. PMID:29018806

Effect of Wigner energy on the symmetry energy coefficient in nuclei

NASA Astrophysics Data System (ADS)

Tian, Jun-Long; Cui, Hai-Tao; Gao, Teng; Wang, Ning

2016-09-01

The nuclear symmetry energy coefficient (including the coefficient of the I4 term) of finite nuclei is extracted by using the differences of available experimental binding energies of isobaric nuclei. It is found that the extracted symmetry energy coefficient decreases with increasing isospin asymmetry I, which is mainly caused by Wigner correction, since is the summation of the traditional symmetry energy esym and the Wigner energy eW. We obtain the optimal values J = 30.25 ± 0.10 MeV, ass = 56.18 ± 1.25 MeV, and the Wigner parameter x = 2.38 ± 0.12 through a polynomial fit to 2240 measured binding energies for nuclei with 20 ⩽ A ⩽ 261 with an rms deviation of 23.42 keV. We also find that the volume symmetry coefficient J ≃ 30 MeV is insensitive to the value x, whereas the surface symmetry coefficient ass and the coefficient are very sensitive to the value of x in the range 1 ⩽ x ⩽ 4. The contribution of the term increases rapidly with increasing isospin asymmetry I. For very neutron-rich nuclei, the contribution of the term will play an important role. Supported by National Natural Science Foundation of China (11475004, 11275052, 11305003, 11375094 and 11465005), Natural Science Foundation of He'nan Educational Committee (2011A140001 and 2011GGJS-147), Open Project Program of State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences (Y4KF041CJ1)

Interpreting Space-Mission LET Requirements for SEGR in Power MOSFETs

NASA Technical Reports Server (NTRS)

Lauenstein, Jean-Marie; Ladbury, Ray; Goldsman, Neil; Kim, Hak; Batchelor, David; Phan, Anthony

2010-01-01

Single-event gate rupture (SEGR) is a potentially catastrophic failure mechanism of power MOSFETs biased in the off-state. In part due to the severity of-SEGR consequences and in part due to the difficulty of accurated SEGR rate estimation, SEGR mitigation me1hodologies emphasize risk avoidance, using heavy-ion accelerator testing to define safe operating conditions for a surface-incident linear energy transfer {LET). This "safe-operating area" (SOA) within which the device may be biased without experiencing SEGR is then often derated by a prescribed factor to ensure low risk of SEGR. Although research in 1996 indicated that such LET-based SEGR hardness requiremen1s could provide false assurance of safe operation unless one also considered· ion energy], most mission SEGR requirements are still specified in terms of surface-incident LET. Moreover, terrestrial SEGR tests at a given surface-incident LET are limited by the small number of ion species and energies available at heavy-ion accelerators. In comparison, the on-orbit radiation environment is composed of all of the naturally-occurring elements with peak fluxes at nearly GeV/nucleon energies. The primary objective of this study is to examine whether typical derating of high-energy heavy-ion accelerator test data bounds the risk for SEGR from higher-energy on-orbit ions with the mission LET requirement.

An automated cross-correlation based event detection technique and its application to surface passive data set

USGS Publications Warehouse

Forghani-Arani, Farnoush; Behura, Jyoti; Haines, Seth S.; Batzle, Mike

2013-01-01

In studies on heavy oil, shale reservoirs, tight gas and enhanced geothermal systems, the use of surface passive seismic data to monitor induced microseismicity due to the fluid flow in the subsurface is becoming more common. However, in most studies passive seismic records contain days and months of data and manually analysing the data can be expensive and inaccurate. Moreover, in the presence of noise, detecting the arrival of weak microseismic events becomes challenging. Hence, the use of an automated, accurate and computationally fast technique for event detection in passive seismic data is essential. The conventional automatic event identification algorithm computes a running-window energy ratio of the short-term average to the long-term average of the passive seismic data for each trace. We show that for the common case of a low signal-to-noise ratio in surface passive records, the conventional method is not sufficiently effective at event identification. Here, we extend the conventional algorithm by introducing a technique that is based on the cross-correlation of the energy ratios computed by the conventional method. With our technique we can measure the similarities amongst the computed energy ratios at different traces. Our approach is successful at improving the detectability of events with a low signal-to-noise ratio that are not detectable with the conventional algorithm. Also, our algorithm has the advantage to identify if an event is common to all stations (a regional event) or to a limited number of stations (a local event). We provide examples of applying our technique to synthetic data and a field surface passive data set recorded at a geothermal site.

Development and verification of a new wind speed forecasting system using an ensemble Kalman filter data assimilation technique in a fully coupled hydrologic and atmospheric model

NASA Astrophysics Data System (ADS)

Williams, John L.; Maxwell, Reed M.; Monache, Luca Delle

2013-12-01

Wind power is rapidly gaining prominence as a major source of renewable energy. Harnessing this promising energy source is challenging because of the chaotic nature of wind and its inherently intermittent nature. Accurate forecasting tools are critical to support the integration of wind energy into power grids and to maximize its impact on renewable energy portfolios. We have adapted the Data Assimilation Research Testbed (DART), a community software facility which includes the ensemble Kalman filter (EnKF) algorithm, to expand our capability to use observational data to improve forecasts produced with a fully coupled hydrologic and atmospheric modeling system, the ParFlow (PF) hydrologic model and the Weather Research and Forecasting (WRF) mesoscale atmospheric model, coupled via mass and energy fluxes across the land surface, and resulting in the PF.WRF model. Numerous studies have shown that soil moisture distribution and land surface vegetative processes profoundly influence atmospheric boundary layer development and weather processes on local and regional scales. We have used the PF.WRF model to explore the connections between the land surface and the atmosphere in terms of land surface energy flux partitioning and coupled variable fields including hydraulic conductivity, soil moisture, and wind speed and demonstrated that reductions in uncertainty in these coupled fields realized through assimilation of soil moisture observations propagate through the hydrologic and atmospheric system. The sensitivities found in this study will enable further studies to optimize observation strategies to maximize the utility of the PF.WRF-DART forecasting system.

Quantifying the Uncertainty in Estimates of Surface Atmosphere Fluxes by Evaluation of SEBS and SCOPE Models

NASA Astrophysics Data System (ADS)

Timmermans, J.; van der Tol, C.; Verhoef, A.; Wang, L.; van Helvoirt, M.; Verhoef, W.; Su, Z.

2009-11-01

An earth observation based evapotranspiration (ET) product is essential to achieving the GEWEX CEOP science objectives and to achieve the GEOSS water resources societal benefit areas. Conventional techniques that employ point measurements to estimate the components of the energy balance are only representative for local scales and cannot be extended to large areas because of the heterogeneity of the land surface and the dynamic nature of heat transfer processes.The objective of this research is to quantify the uncertainties of evapotranspiration estimates by the Surface Energy Balance System (SEBS) algorithm through validation against the detailed Soil Canopy Observation, Photochemistry and Energy fluxes process (SCOPE) model with site optimized parameters. This SCOPE model takes both radiative processes and biochemical processes into account; it combines the SAIL radiative transfer model with the energy balance at leaf level to simulate the interaction between surface and atmosphere. In this paper the validation results are presented for a semi long term dataset in Reading on 2002.The comparison between the two models showed a high correlation over the complete growth of maize capturing the daily variation to good extent. The absolute values of the SEBS model are however much lower compared to those of the SCOPE model. This is due to the fact the SEBS model uses a surface resistance parameterization that is unable to account of high vegetation. An update of the SEBS model will resolve this problem.

Response of Living Shorelines to Wave Energy and Sea Level rise: Short-term Resilience and Long-term Vulnerability in North Carolina

NASA Astrophysics Data System (ADS)

Currin, C.; Davis, J.

2017-12-01

A decade of research and monitoring of Living Shoreline sites in North Carolina identifies both resilient and vulnerable features of this approach to estuarine shoreline stabilization. We used a wave energy model to calculate representative wave energy along 1500 miles of estuarine shoreline, and observed a linear, negative relationship between wind-wave energy and the width of fringing salt marshes. Proximity to navigation channels (boat wakes) further reduced fringing marsh width. These results provide guidance for Living Shoreline design alternatives. Surface elevation tables (SETs) deployed at the lower edge of both natural fringing marshes and `Living Shoreline' marsh-sill sites demonstrated that while natural marshes were losing surface elevation at an average rate of 6 mm y-1, marsh surface elevation at Living Shoreline sites increased at an average of 3 mm y-1. Marsh vegetation at the lower edge of natural sites exhibited a decline in biomass, while Living Shoreline sites exhibited an increase in upper marsh species and an extension of lower marsh into previous mudflat habitat. These changes provide Living Shoreline (marsh-sill) sites with added resilience to sea level rise, though decreased inundation alters the delivery of other ecosystem services (fish habitat, nutrient cycling). North Carolina lagoonal estuaries have low suspended sediment supply and low topography, and modeling predicts that landward transgression is the primary means by which salt marsh acreage can be maintained under moderate to high sea level rise scenarios. In this region, bank erosion can be important source of sediment to wetland habitats. Further, the association of built infrastructure with Living Shoreline sites portends a future scenario of coastal squeeze, as marsh migration landward will be inhibited.

The effect of the intermolecular potential formulation on the state-selected energy exchange rate coefficients in N2-N2 collisions.

PubMed

Kurnosov, Alexander; Cacciatore, Mario; Laganà, Antonio; Pirani, Fernando; Bartolomei, Massimiliano; Garcia, Ernesto

2014-04-05

The rate coefficients for N2-N2 collision-induced vibrational energy exchange (important for the enhancement of several modern innovative technologies) have been computed over a wide range of temperature. Potential energy surfaces based on different formulations of the intramolecular and intermolecular components of the interaction have been used to compute quasiclassically and semiclassically some vibrational to vibrational energy transfer rate coefficients. Related outcomes have been rationalized in terms of state-to-state probabilities and cross sections for quasi-resonant transitions and deexcitations from the first excited vibrational level (for which experimental information are available). On this ground, it has been possible to spot critical differences on the vibrational energy exchange mechanisms supported by the different surfaces (mainly by their intermolecular components) in the low collision energy regime, though still effective for temperatures as high as 10,000 K. It was found, in particular, that the most recently proposed intermolecular potential becomes the most effective in promoting vibrational energy exchange near threshold temperatures and has a behavior opposite to the previously proposed one when varying the coupling of vibration with the other degrees of freedom. Copyright © 2014 Wiley Periodicals, Inc.

Surface structure of Bi2Sr2CaCu2O(8+delta) high-temperature superconductors studied using low-energy electron diffraction

NASA Astrophysics Data System (ADS)

Lindberg, P. A. P.; Shen, Z.-X.; Wells, B. O.; Mitzi, D. B.; Lindau, I.

1988-12-01

The surface structure of Bi2Sr2CaCu2O(8+delta) has been studied using low-energy electron diffraction (LEED). Sharp diffraction spots indicative of a well-ordered surface are observed. The LEED patterns unequivocally show that this type of material preferentially cleaves along the a-b planes of the nearly tetragonal unit cell. A superstructure extending along one of the axes in the a-b plane (b) is found to have a periodicity of 27 + or - 0.5 A, in good agreement with earlier studies of the three-dimensional crystal structure. The superstructure at the surface is nonlocal in character and reflects the long-range superlattice of the bulk along the b axis. Intensity modulations of the diffraction spots oriented along the b axis are also reported and discussed in terms of the cell dimension of the unit cell along the b axis.

Mechanical Balance Laws for Boussinesq Models of Surface Water Waves

NASA Astrophysics Data System (ADS)

Ali, Alfatih; Kalisch, Henrik

2012-06-01

Depth-integrated long-wave models, such as the shallow-water and Boussinesq equations, are standard fare in the study of small amplitude surface waves in shallow water. While the shallow-water theory features conservation of mass, momentum and energy for smooth solutions, mechanical balance equations are not widely used in Boussinesq scaling, and it appears that the expressions for many of these quantities are not known. This work presents a systematic derivation of mass, momentum and energy densities and fluxes associated with a general family of Boussinesq systems. The derivation is based on a reconstruction of the velocity field and the pressure in the fluid column below the free surface, and the derivation of differential balance equations which are of the same asymptotic validity as the evolution equations. It is shown that all these mechanical quantities can be expressed in terms of the principal dependent variables of the Boussinesq system: the surface excursion η and the horizontal velocity w at a given level in the fluid.

Hotplate precipitation gauge calibrations and field measurements

NASA Astrophysics Data System (ADS)

Zelasko, Nicholas; Wettlaufer, Adam; Borkhuu, Bujidmaa; Burkhart, Matthew; Campbell, Leah S.; Steenburgh, W. James; Snider, Jefferson R.

2018-01-01

First introduced in 2003, approximately 70 Yankee Environmental Systems (YES) hotplate precipitation gauges have been purchased by researchers and operational meteorologists. A version of the YES hotplate is described in Rasmussen et al. (2011; R11). Presented here is testing of a newer version of the hotplate; this device is equipped with longwave and shortwave radiation sensors. Hotplate surface temperature, coefficients describing natural and forced convective sensible energy transfer, and radiative properties (longwave emissivity and shortwave reflectance) are reported for two of the new-version YES hotplates. These parameters are applied in a new algorithm and are used to derive liquid-equivalent accumulations (snowfall and rainfall), and these accumulations are compared to values derived by the internal algorithm used in the YES hotplates (hotplate-derived accumulations). In contrast with R11, the new algorithm accounts for radiative terms in a hotplate's energy budget, applies an energy conversion factor which does not differ from a theoretical energy conversion factor, and applies a surface area that is correct for the YES hotplate. Radiative effects are shown to be relatively unimportant for the precipitation events analyzed. In addition, this work documents a 10 % difference between the hotplate-derived and new-algorithm-derived accumulations. This difference seems consistent with R11's application of a hotplate surface area that deviates from the actual surface area of the YES hotplate and with R11's recommendation for an energy conversion factor that differs from that calculated using thermodynamic theory.

Modeling for free surface flow with phase change and its application to fusion technology

NASA Astrophysics Data System (ADS)

Luo, Xiaoyong

The development of predictive capabilities for free surface flow with phase change is essential to evaluate liquid wall protection schemes for various fusion chambers. With inertial fusion energy (IFE) concepts such as HYLIFE-II, rapid condensation into cold liquid surfaces is required when using liquid curtains for protecting reactor walls from blasts and intense neutron radiation. With magnetic fusion energy (MFE) concepts, droplets are injected onto the free surface of the liquid to minimize evaporation by minimizing the surface temperature. This dissertation presents a numerical methodology for free surface flow with phase change to help resolve feasibility issues encountered in the aforementioned fusion engineering fields, especially spray droplet condensation efficiency in IFE and droplet heat transfer enhancement on free surface liquid divertors in MFE. The numerical methodology is being conducted within the framework of the incompressible flow with the phase change model. A new second-order projection method is presented in conjunction with Approximate-Factorization techniques (AF method) for incompressible Navier-Stokes equations. A sub-cell conception is introduced and the Ghost Fluid Method in extended in a modified mass transfer model to accurately calculate the mass transfer across the interface. The Crank-Nicholson method is used for the diffusion term to eliminate the numerical viscous stability restriction. The third-order ENO scheme is used for the convective term to guarantee the accuracy of the method. The level set method is used to capture accurately the free surface of the flow and the deformation of the droplets. This numerical investigation identifies the physics characterizing transient heat and mass transfer of the droplet and the free surface flow. The results show that the numerical methodology is quite successful in modeling the free surface with phase change even though some severe deformations such as breaking and merging occur. The versatility of the numerical methodology shows that the work can easily handle complex physical conditions that occur in the fusion science and engineering.

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.

PubMed

Marenich, Aleksandr V; Cramer, Christopher J; Truhlar, Donald G

2009-05-07

We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the "D" stands for "density" to denote that the full solute electron density is used without defining partial atomic charges. "Continuum" denotes that the solvent is not represented explicitly but rather as a dielectric medium with surface tension at the solute-solvent boundary. SMD is a universal solvation model, where "universal" denotes its applicability to any charged or uncharged solute in any solvent or liquid medium for which a few key descriptors are known (in particular, dielectric constant, refractive index, bulk surface tension, and acidity and basicity parameters). The model separates the observable solvation free energy into two main components. The first component is the bulk electrostatic contribution arising from a self-consistent reaction field treatment that involves the solution of the nonhomogeneous Poisson equation for electrostatics in terms of the integral-equation-formalism polarizable continuum model (IEF-PCM). The cavities for the bulk electrostatic calculation are defined by superpositions of nuclear-centered spheres. The second component is called the cavity-dispersion-solvent-structure term and is the contribution arising from short-range interactions between the solute and solvent molecules in the first solvation shell. This contribution is a sum of terms that are proportional (with geometry-dependent proportionality constants called atomic surface tensions) to the solvent-accessible surface areas of the individual atoms of the solute. The SMD model has been parametrized with a training set of 2821 solvation data including 112 aqueous ionic solvation free energies, 220 solvation free energies for 166 ions in acetonitrile, methanol, and dimethyl sulfoxide, 2346 solvation free energies for 318 neutral solutes in 91 solvents (90 nonaqueous organic solvents and water), and 143 transfer free energies for 93 neutral solutes between water and 15 organic solvents. The elements present in the solutes are H, C, N, O, F, Si, P, S, Cl, and Br. The SMD model employs a single set of parameters (intrinsic atomic Coulomb radii and atomic surface tension coefficients) optimized over six electronic structure methods: M05-2X/MIDI!6D, M05-2X/6-31G, M05-2X/6-31+G, M05-2X/cc-pVTZ, B3LYP/6-31G, and HF/6-31G. Although the SMD model has been parametrized using the IEF-PCM protocol for bulk electrostatics, it may also be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space. This includes, for example, the conductor-like screening algorithm. With the 6-31G basis set, the SMD model achieves mean unsigned errors of 0.6-1.0 kcal/mol in the solvation free energies of tested neutrals and mean unsigned errors of 4 kcal/mol on average for ions with either Gaussian03 or GAMESS.

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

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

Marenich, Aleksandr; Cramer, Christopher J; Truhlar, Donald G

2009-04-30

We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the “D” stands for “density” to denote that the full solute electron density is used without defining partial atomic charges. “Continuum” denotes that the solvent is not represented explicitly but rather as a dielectric medium with surface tension at the solute-solvent boundary. SMD is a universal solvation model, where “universal” denotes its applicability to any charged or uncharged solute in any solvent or liquid medium for which amore » few key descriptors are known (in particular, dielectric constant, refractive index, bulk surface tension, and acidity and basicity parameters). The model separates the observable solvation free energy into two main components. The first component is the bulk electrostatic contribution arising from a self-consistent reaction field treatment that involves the solution of the nonhomogeneous Poisson equation for electrostatics in terms of the integral-equation-formalism polarizable continuum model (IEF-PCM). The cavities for the bulk electrostatic calculation are defined by superpositions of nuclear-centered spheres. The second component is called the cavity-dispersion-solvent-structure term and is the contribution arising from short-range interactions between the solute and solvent molecules in the first solvation shell. This contribution is a sum of terms that are proportional (with geometry-dependent proportionality constants called atomic surface tensions) to the solvent-accessible surface areas of the individual atoms of the solute. The SMD model has been parametrized with a training set of 2821 solvation data including 112 aqueous ionic solvation free energies, 220 solvation free energies for 166 ions in acetonitrile, methanol, and dimethyl sulfoxide, 2346 solvation free energies for 318 neutral solutes in 91 solvents (90 nonaqueous organic solvents and water), and 143 transfer free energies for 93 neutral solutes between water and 15 organic solvents. The elements present in the solutes are H, C, N, O, F, Si, P, S, Cl, and Br. The SMD model employs a single set of parameters (intrinsic atomic Coulomb radii and atomic surface tension coefficients) optimized over six electronic structure methods: M05-2X/MIDI!6D, M05-2X/6-31G*, M05-2X/6-31+G**, M05-2X/cc-pVTZ, B3LYP/6-31G*, and HF/6-31G*. Although the SMD model has been parametrized using the IEF-PCM protocol for bulk electrostatics, it may also be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space. This includes, for example, the conductor-like screening algorithm. With the 6-31G* basis set, the SMD model achieves mean unsigned errors of 0.6-1.0 kcal/mol in the solvation free energies of tested neutrals and mean unsigned errors of 4 kcal/mol on average for ions with either Gaussian03 or GAMESS.« less

Analysis of the Diurnal Cycle and Cloud Effects on the Surface Radiation Budget of the SURFRAD Network

NASA Astrophysics Data System (ADS)

Long, C. N.; Augustine, J. A.; McComiskey, A. C.

2017-12-01

The NOAA Earth Systems Research Laboratory (ESRL) Global Monitoring Division (GMD) operates a network of seven surface radiation budget sites (SURFRAD) across the continental United States. The SURFRAD network was established in 1993 with the primary objective to support climate research with accurate, continuous, long-term measurements of the surface radiation budget over the United States and is a major contributor to the WMO international Baseline Surface Radiation Network. The data from the SURFRAD sites have been used in many studies including trend analyses of surface solar brightening (Long et al, 2009; Augustine and Dutton, 2013; Gan et al., 2015). These studies have focused mostly on long term aggregate trends. Here we will present results of studies that take a closer look across the years of the cloud influence on the surface radiation budget components partitioned by seasonal and diurnal analyses, and using derived quantities now available from the SURFRAD data archive produced by the Radiative Flux Analysis value added processing. The results show distinct differences between the sites surface radiative energy budgets and cloud radiative effects due to their differing climates and latitudinal locations.

Acoustic Effects in Classical Nucleation Theory

NASA Technical Reports Server (NTRS)

Baird, J. K.; Su, C.-H.

2017-01-01

The effect of sound wave oscillations on the rate of nucleation in a parent phase can be calculated by expanding the free energy of formation of a nucleus of the second phase in powers of the acoustic pressure. Since the period of sound wave oscillation is much shorter than the time scale for nucleation, the acoustic effect can be calculated as a time average of the free energy of formation of the nucleus. The leading non-zero term in the time average of the free energy is proportional to the square of the acoustic pressure. The Young-Laplace equation for the surface tension of the nucleus can be used to link the time average of the square of the pressure in the parent phase to its time average in the nucleus of the second phase. Due to the surface tension, the pressure in the nuclear phase is higher than the pressure in the parent phase. The effect is to lower the free energy of formation of the nucleus and increase the rate of nucleation.

Anisotropic interaction and stereoreactivity in a chemi-ionization process of OCS by collision with He*(2(3)S) metastable atoms.

PubMed

Horio, Takuya; Maeda, Satoshi; Kishimoto, Naoki; Ohno, Koichi

2006-09-28

Ionic-state-resolved collision energy dependence of Penning ionization cross sections for OCS with He*(2(3)S) metastable atoms was measured in a wide collision energy range from 20 to 350 meV. Anisotropic interaction potential for the OCS-He*(2(3)S) system was obtained by comparison of the experimental data with classical trajectory simulations. It has been found that attractive potential wells around the O and S atoms are clearly different in their directions. Around the O atom, the collinear approach is preferred (the well depth is ca. 90 meV), while the perpendicular approach is favored around the S atom (the well depth is ca. 40 meV). On the basis of the optimized potential energy surface and theoretical simulations, stereo reactivity around the O and S atoms was also investigated. The results were discussed in terms of anisotropy of the potential energy surface and the electron density distribution of molecular orbitals to be ionized.

Multi Seasonal and Diurnal Characterization of Sensible Heat Flux in an Arid Land Environment

NASA Astrophysics Data System (ADS)

Al-Mashharawi, S.; Aragon, B.; McCabe, M.

2017-12-01

In sparsely vegetated arid and semi-arid regions, the available energy is transformed primarily into sensible heat, with little to no energy partitioned into latent heat. The characterization of bare soil arid environments are rather poorly understood in the context of both local, regional and global energy budgets. Using data from a long-term surface layer scintillometer and co-located meteorological installation, we examine the diurnal and seasonal patterns of sensible heat flux and the net radiation to soil heat flux ratio. We do this over a bare desert soil located adjacent to an irrigated agricultural field in the central region of Saudi Arabia. The results of this exploratory analysis can be used to inform upon remote sensing techniques for surface flux estimation, to derive and monitor soil heat flux dynamics, estimate the heat transfer resistance and the thermal roughness length over bare soils, and to better inform efforts that model the advective effects that complicate the accurate representation of agricultural energy budgets in the arid zone.

Response surface methodology to simplify calculation of wood energy potency from tropical short rotation coppice species

NASA Astrophysics Data System (ADS)

Haqiqi, M. T.; Yuliansyah; Suwinarti, W.; Amirta, R.

2018-04-01

Short Rotation Coppice (SRC) system is an option to provide renewable and sustainable feedstock in generating electricity for rural area. Here in this study, we focussed on application of Response Surface Methodology (RSM) to simplify calculation protocols to point out wood chip production and energy potency from some tropical SRC species identified as Bauhinia purpurea, Bridelia tomentosa, Calliandra calothyrsus, Fagraea racemosa, Gliricidia sepium, Melastoma malabathricum, Piper aduncum, Vernonia amygdalina, Vernonia arborea and Vitex pinnata. The result showed that the highest calorific value was obtained from V. pinnata wood (19.97 MJ kg-1) due to its high lignin content (29.84 %, w/w). Our findings also indicated that the use of RSM for estimating energy-electricity of SRC wood had significant term regarding to the quadratic model (R2 = 0.953), whereas the solid-chip ratio prediction was accurate (R2 = 1.000). In the near future, the simple formula will be promising to calculate energy production easily from woody biomass, especially from SRC species.

Laboratory investigations: Low Earth orbit environment chemistry with spacecraft surfaces

NASA Technical Reports Server (NTRS)

Cross, Jon B.

1990-01-01

Long-term space operations that require exposure of material to the low earth orbit (LEO) environment must take into account the effects of this highly oxidative atmosphere on material properties and the possible contamination of the spacecraft surroundings. Ground-based laboratory experiments at Los Alamos using a newly developed hyperthermal atomic oxygen (AO) source have shown that not only are hydrocarbon based materials effected but that inorganic materials such as MoS2 are also oxidized and that thin protective coatings such as Al2O3 can be breached, producing oxidation of the underlying substrate material. Gas-phase reaction products, such as SO2 from oxidation of MoS2 and CO and CO2 from hydrocarbon materials, have been detected and have consequences in terms of spacecraft contamination. Energy loss through gas-surface collisions causing spacecraft drag has been measured for a few select surfaces and has been found to be highly dependent on the surface reactivity.

Amplified all-optical polarization phase modulator assisted by a local surface plasmon in Au-hybrid CdSe quantum dots.

PubMed

Kyhm, Kwangseuk; Je, Koo-Chul; Taylor, Robert A

2012-08-27

We propose an amplified all-optical polarization phase modulator assisted by a local surface plasmon in Au-hybrid CdSe quantum dots. When the local surface plasmon of a spherical Au quantum dot is in resonance with the exciton energy level of a CdSe quantum dot, a significant enhancement of the linear and nonlinear refractive index is found in both the real and imaginary terms via the interaction with the dipole field of the local surface plasmon. Given a gating pulse intensity, an elliptical polarization induced by the phase retardation is described in terms of elliptical and rotational angles. In the case that a larger excitation than the bleaching intensity is applied, the signal light can be amplified due to the presence of gain in the CdSe quantum dot. This enables a longer propagation of the signal light relative to the metal loss, resulting in more feasible polarization modulation.

Quasi-local gravitational angular momentum and centre of mass from generalised Witten equations

NASA Astrophysics Data System (ADS)

Wieland, Wolfgang

2017-03-01

Witten's proof for the positivity of the ADM mass gives a definition of energy in terms of three-surface spinors. In this paper, we give a generalisation for the remaining six Poincaré charges at spacelike infinity, which are the angular momentum and centre of mass. The construction improves on certain three-surface spinor equations introduced by Shaw. We solve these equations asymptotically obtaining the ten Poincaré charges as integrals over the Nester-Witten two-form. We point out that the defining differential equations can be extended to three-surfaces of arbitrary signature and we study them on the entire boundary of a compact four-dimensional region of spacetime. The resulting quasi-local expressions for energy and angular momentum are integrals over a two-dimensional cross-section of the boundary. For any two consecutive such cross-sections, conservation laws are derived that determine the influx (outflow) of matter and gravitational radiation.

Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections.

PubMed

Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

2015-10-14

Using a simple model Hamiltonian, the three correction terms for Born-Oppenheimer (BO) breakdown, the adiabatic diagonal correction (DC), the first-derivative momentum non-adiabatic correction (FD), and the second-derivative kinetic-energy non-adiabatic correction (SD), are shown to all contribute to thermodynamic and spectroscopic properties as well as to thermal non-diabatic chemical reaction rates. While DC often accounts for >80% of thermodynamic and spectroscopic property changes, the commonly used practice of including only the FD correction in kinetics calculations is rarely found to be adequate. For electron-transfer reactions not in the inverted region, the common physical picture that diabatic processes occur because of surface hopping at the transition state is proven inadequate as the DC acts first to block access, increasing the transition state energy by (ℏω)(2)λ/16J(2) (where λ is the reorganization energy, J the electronic coupling and ω the vibration frequency). However, the rate constant in the weakly-coupled Golden-Rule limit is identified as being only inversely proportional to this change rather than exponentially damped, owing to the effects of tunneling and surface hopping. Such weakly-coupled long-range electron-transfer processes should therefore not be described as "non-adiabatic" processes as they are easily described by Born-Huang ground-state adiabatic surfaces made by adding the DC to the BO surfaces; instead, they should be called just "non-Born-Oppenheimer" processes. The model system studied consists of two diabatic harmonic potential-energy surfaces coupled linearly through a single vibration, the "two-site Holstein model". Analytical expressions are derived for the BO breakdown terms, and the model is solved over a large parameter space focusing on both the lowest-energy spectroscopic transitions and the quantum dynamics of coherent-state wavepackets. BO breakdown is investigated pertinent to: ammonia inversion, aromaticity in benzene, the Creutz-Taube ion, the bacterial photosynthetic reaction centre, BNB, the molecular conductor Alq3, and inverted-region charge recombination in a ferrocene-porphyrin-fullerene triad photosynthetic model compound. Throughout, the fundamental nature of BO breakdown is linked to the properties of the cusp catastrophe: the cusp diameter is shown to determine the magnitudes of all couplings, numerical basis-set and trajectory-integration requirements, and to determine the transmission coefficient κ used to understand deviations from transition-state theory.

Study of Fission Barrier Heights of Uranium Isotopes by the Macroscopic-Microscopic Method

NASA Astrophysics Data System (ADS)

Zhong, Chun-Lai; Fan, Tie-Shuan

2014-09-01

Potential energy surfaces of uranium nuclei in the range of mass numbers 229 through 244 are investigated in the framework of the macroscopic-microscopic model and the heights of static fission barriers are obtained in terms of a double-humped structure. The macroscopic part of the nuclear energy is calculated according to Lublin—Strasbourg-drop (LSD) model. Shell and pairing corrections as the microscopic part are calculated with a folded-Yukawa single-particle potential. The calculation is carried out in a five-dimensional parameter space of the generalized Lawrence shapes. In order to extract saddle points on the potential energy surface, a new algorithm which can effectively find an optimal fission path leading from the ground state to the scission point is developed. The comparison of our results with available experimental data and others' theoretical results confirms the reliability of our calculations.

Osmolyte depletion viewed in terms of the dividing membrane and its work of expansion against osmotic pressure.

PubMed

Shimizu, Seishi; Matubayasi, Nobuyuki

2017-12-01

How osmolytes enhance the folding, binding, and self-assembly of biological macromolecules at a microscopic scale has long been a matter of debate. Ambiguities persist on the key interpretive concepts, such as the "effective membrane" (which marks the boundary of the volume from which osmolytes are excluded) and the "free energy of exclusion" of osmolytes from biomolecular surfaces. In this paper, we formulate these elusive concepts based upon chemical thermodynamics and rigorous statistical thermodynamics (the Kirkwood-Buff theory). Positioning of the membrane at the osmotic dividing surface is crucial in order not to affect the thermodynamics of solvation. The notion of the free energy (work) of excluding osmolytes is refined to the expansion work against the osmotic pressure, which indeed describes the change of solvation free energy at dilute osmolyte concentrations. Copyright © 2017 Elsevier B.V. All rights reserved.

Rational design of efficient electrode–electrolyte interfaces for solid-state energy storage using ion soft landing

DOE PAGES

Prabhakaran, Venkateshkumar; Mehdi, B. Layla; Ditto, Jeffrey J.; ...

2016-04-21

Here, the rational design of improved electrode-electrolyte interfaces (EEI) for energy storage is critically dependent on a molecular-level understanding of ionic interactions and nanoscale phenomena. The presence of non-redox active species at EEI has been shown to strongly influence Faradaic efficiency and long-term operational stability during energy storage processes. Herein, we achieve substantially higher performance and long-term stability of EEI prepared with highly-dispersed discrete redox-active cluster anions (50 ng of pure ~0.7 nm size molybdenum polyoxometalate anions (POM) anions on 25 mg (≈ 0.2 wt%) carbon nanotube (CNT) electrodes) by complete elimination of strongly coordinating non-redox species through ion soft-landingmore » (SL). For the first time, electron microscopy provides atomically-resolved images of individual POM species directly on complex technologically relevant CNT electrodes. In this context, SL is established as a versatile approach for the controlled design of novel surfaces for both fundamental and applied research in energy storage.« less

Quantitative assessment of the enamel machinability in tooth preparation with dental diamond burs.

PubMed

Song, Xiao-Fei; Jin, Chen-Xin; Yin, Ling

2015-01-01

Enamel cutting using dental handpieces is a critical process in tooth preparation for dental restorations and treatment but the machinability of enamel is poorly understood. This paper reports on the first quantitative assessment of the enamel machinability using computer-assisted numerical control, high-speed data acquisition, and force sensing systems. The enamel machinability in terms of cutting forces, force ratio, cutting torque, cutting speed and specific cutting energy were characterized in relation to enamel surface orientation, specific material removal rate and diamond bur grit size. The results show that enamel surface orientation, specific material removal rate and diamond bur grit size critically affected the enamel cutting capability. Cutting buccal/lingual surfaces resulted in significantly higher tangential and normal forces, torques and specific energy (p<0.05) but lower cutting speeds than occlusal surfaces (p<0.05). Increasing material removal rate for high cutting efficiencies using coarse burs yielded remarkable rises in cutting forces and torque (p<0.05) but significant reductions in cutting speed and specific cutting energy (p<0.05). In particular, great variations in cutting forces, torques and specific energy were observed at the specific material removal rate of 3mm(3)/min/mm using coarse burs, indicating the cutting limit. This work provides fundamental data and the scientific understanding of the enamel machinability for clinical dental practice. Copyright © 2014 Elsevier Ltd. All rights reserved.

Progress Towards Deriving an Improved Long-Term Global Solar Resource

NASA Technical Reports Server (NTRS)

Cox, Stephen J.; Mikovitz, J. Colleen; Zhang, Taiping; Sorlie, Susan; Stackhouse, Paul W., Jr.; Perez, Richard; Hemker, Karl, Jr.; Schlemmer, James; Kivalov, Sergey; Renne, David;

Theoretical study of adsorption of amino acids on graphene and BN sheet in gas and aqueous phase with empirical DFT dispersion correction.

PubMed

Singla, Preeti; Riyaz, Mohd; Singhal, Sonal; Goel, Neetu

2016-02-21

Understanding interactions of biomolecules with nanomaterials at the molecular level is crucial to design new materials for practical use. In the present study, adsorption of three distinct types of amino acids, namely, valine, arginine and aspartic acid, over the surface of structurally analogous but chemically different graphene and BN nanosheets has been explored within the formalism of DFT. The explicit dispersion correction incorporated in the computational methodology improves the accuracy of the results by accounting for long range van der Waals interactions and is essential for agreement with experimental values. The real biological environment has been mimicked by re-optimizing all the model structures in an aqueous medium. The study provides ample evidence in terms of adsorption energy, solvation energy, separation distance and charge analysis to conclude that both the nano-surfaces adsorb the amino acids with release of energy and there are no bonded interactions between the two. The polarity of the BN nanosheet provides it an edge over the graphene surface to have more affinity towards amino acids.

Effects of Rashba spin-orbit coupling, Zeeman splitting and gyrotropy in two-dimensional cavity polaritons under the influence of the Landau quantization

NASA Astrophysics Data System (ADS)

Moskalenko, Sveatoslav A.; Podlesny, Igor V.; Dumanov, Evgheni V.; Liberman, Michael A.

2015-09-01

We consider the energy spectrum of the two-dimensional cavity polaritons under the influence of a strong magnetic and electric fields perpendicular to the surface of the GaAs-type quantum wells (QWs) with p-type valence band embedded into the resonators. As the first step in this direction the Landau quantization (LQ) of the electrons and heavy-holes (hh) was investigated taking into account the Rashba spin-orbit coupling (RSOC) with third-order chirality terms for hh and with nonparabolicity terms in their dispersion low including as well the Zeeman splitting (ZS) effects. The nonparabolicity term is proportional to the strength of the electric field and was introduced to avoid the collapse of the semiconductor energy gap under the influence of the third order chirality terms. The exact solutions for the eigenfunctions and eigenenergies were obtained using the Rashba method [E.I. Rashba, Fiz. Tverd. Tela 2, 1224 (1960) [Sov. Phys. Solid State 2, 1109 (1960)

Tidal Response of Europa's Subsurface Ocean

NASA Astrophysics Data System (ADS)

Karatekin, O.; Comblen, R.; Deleersnijder, E.; Dehant, V. M.

2010-12-01

Time-variable tides in the subsurface oceans of icy satellites cause large periodic surface displacements and tidal dissipation can become a major energy source that can affect long-term orbital and internal evolution. In the present study, we investigate the response of the subsurface ocean of Europa to a time-varibale tidal potential. Two-dimensional nonlinear shallow water equations are solved on a sphere by means of a finite element code. The resulting ocean tidal flow velocities,dissipation and surface displacements will be presented.

Virtual gonio-spectrophotometer for validation of BRDF designs

NASA Astrophysics Data System (ADS)

Mihálik, Andrej; Ďurikovič, Roman

2011-10-01

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

Technical-economic feasibility of orbiting sunlight reflectors

NASA Astrophysics Data System (ADS)

Alferov, Z.; Minin, V.

1986-02-01

The use of deflectors in orbit as a means of providing artificial illumination is examined. Considerations of technical and economic feasibility are addressed. Three main areas of application are distinguished: reflecting sunlight onto the surface of the Earth; concentration of the flow of solar energy on an orbiting receiver; and retransmission of optical radiation. The advantages of the artificial Earth illumination application of the orbiting reflector scheme in terms of energy savings in lighting cities, and additional daylight time for critical periods of farming operations are discussed.

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

Long-term hydrogen oxidation catalysts in alkaline fuel cells

NASA Astrophysics Data System (ADS)

Kiros, Y.; Schwartz, S.

Pt/Pd bimetallic combination and Raney Ni catalysts were employed in long-term electrochemical assessment of the hydrogen oxidation reaction (HOR) in 6 M KOH. Steady-state current vs. potential measurements of the gas diffusion electrodes have shown high activity for these types of catalysts. Durability tests of the electrodes have shown increased stability for the Pt/Pd-based catalysts than the Raney Ni at a constant load of 100 mA/cm 2 and at temperatures of 55°C and 60°C, respectively. Surface, structural and chemical analyses by BET surface area, transmission electron microscopy (TEM) and energy dispersive spectroscopy (EDS) were used to characterize the composite electrode/catalyst both before and after the electrochemical testing.

Layered Model for Radiation-Induced Chemical Evolution of Icy Surface Composition on Kuiper Belt and Oort Cloud Bodies

NASA Technical Reports Server (NTRS)

Cooper, John F.; Hill, Matthew E.; Richardson, John D.; Sturner, Steven J.

2010-01-01

The diversity of albedos and surface colors on observed Kuiper Belt and Inner Oort Cloud objects remains to be explained in terms of competition between primordial intrinsic versus exogenic drivers of surface and near-surface evolution. Earlier models have attempted without success to attribute this diversity to the relations between surface radiolysis from cosmic ray irradiation and gardening by meteoritic impacts. A more flexible approach considers the different depth-dependent radiation profiles produced by low-energy plasma, suprathermal, and maximally penetrating charged particles of the heliospheric and local interstellar radiation environments. Generally red objects of the dynamically cold (low inclination, circular orbit) Classical Kuiper Belt might be accounted for from erosive effects of plasma ions and reddening effects of high energy cosmic ray ions, while suprathermal keV-MeV ions could alternatively produce more color neutral surfaces. The deepest layer of more pristine ice can be brought to the surface from meter to kilometer depths by larger impact events and potentially by cryovolcanic activity. The bright surfaces of some larger objects, e.g. Eris, suggest ongoing resurfacing activity. Interactions of surface irradiation, resultant chemical oxidation, and near-surface cryogenic fluid reservoirs have been proposed to account for Enceladus cryovolcanism and may have further applications to other icy irradiated bodies. The diversity of causative processes must be understood to account for observationally apparent diversities of the object surfaces.

Towards an Improved High Resolution Global Long-Term Solar Resource Database

NASA Technical Reports Server (NTRS)

Stackhouse, Paul W.; Cox, Stephen J.; Chandler, William S.; Hoell, James M.; Zhang, Taiping; Westburg, David J.; Perez, Richard; Hemker, Charles; Schlemmer, James; Renne, D.;

Adhesion of a bimetallic interface. Ph.D. Thesis - Case Western Reserve Univ.; [for Al, Mg, and Zn

NASA Technical Reports Server (NTRS)

Ferrante, J.

1978-01-01

The Hohenberg-Kohn and Kohn-Sham formalisms are used to examine binding (binding energy as a function of separation) for combinations of the simple metals Al(111), Zn(0001), Mg(0001), and Na(110) in contact. Similar metal contacts between Al, Zn, Mg, and Na are examined self-consistently in an ab initio calculation using the Kohn-Sham formalism. Crystallinity is included using the Aschroft pseudopotential via first order perturbation theory for the electron-ion interaction; and the ion-ion interaction is included exactly via a lattice sum. Binding energy was determined both in the local-density approximation and including gradient corrections to the exchange and correlation energy. Binding was found in all cases. In dissimilar metal contacts, interfacial bonding was greater than that in the weaker material predicting the possibility of metallic transfer. The nonzero position of the energy minimum in like metal contacts is explained in terms of consistency between the Ashcroft pseudopotential and the bulk charge density. Good agreement with experimental surface energies is obtained in the self-consistent calculation when nonlocal terms are included.

Geodesic active fields--a geometric framework for image registration.

PubMed

Zosso, Dominique; Bresson, Xavier; Thiran, Jean-Philippe

2011-05-01

In this paper we present a novel geometric framework called geodesic active fields for general image registration. In image registration, one looks for the underlying deformation field that best maps one image onto another. This is a classic ill-posed inverse problem, which is usually solved by adding a regularization term. Here, we propose a multiplicative coupling between the registration term and the regularization term, which turns out to be equivalent to embed the deformation field in a weighted minimal surface problem. Then, the deformation field is driven by a minimization flow toward a harmonic map corresponding to the solution of the registration problem. This proposed approach for registration shares close similarities with the well-known geodesic active contours model in image segmentation, where the segmentation term (the edge detector function) is coupled with the regularization term (the length functional) via multiplication as well. As a matter of fact, our proposed geometric model is actually the exact mathematical generalization to vector fields of the weighted length problem for curves and surfaces introduced by Caselles-Kimmel-Sapiro. The energy of the deformation field is measured with the Polyakov energy weighted by a suitable image distance, borrowed from standard registration models. We investigate three different weighting functions, the squared error and the approximated absolute error for monomodal images, and the local joint entropy for multimodal images. As compared to specialized state-of-the-art methods tailored for specific applications, our geometric framework involves important contributions. Firstly, our general formulation for registration works on any parametrizable, smooth and differentiable surface, including nonflat and multiscale images. In the latter case, multiscale images are registered at all scales simultaneously, and the relations between space and scale are intrinsically being accounted for. Second, this method is, to the best of our knowledge, the first reparametrization invariant registration method introduced in the literature. Thirdly, the multiplicative coupling between the registration term, i.e. local image discrepancy, and the regularization term naturally results in a data-dependent tuning of the regularization strength. Finally, by choosing the metric on the deformation field one can freely interpolate between classic Gaussian and more interesting anisotropic, TV-like regularization.

Crystallization of glass-forming liquids: Specific surface energy

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

Schmelzer, Jürn W. P., E-mail: juern-w.schmelzer@uni-rostock.de; Abyzov, Alexander S.

2016-08-14

A generalization of the Stefan-Skapski-Turnbull relation for the melt-crystal specific interfacial energy is developed in terms of the generalized Gibbs approach extending its standard formulation to thermodynamic non-equilibrium states. With respect to crystal nucleation, this relation is required in order to determine the parameters of the critical crystal clusters being a prerequisite for the computation of the work of critical cluster formation. As one of its consequences, a relation for the dependence of the specific surface energy of critical clusters on temperature and pressure is derived applicable for small and moderate deviations from liquid-crystal macroscopic equilibrium states. Employing the Stefan-Skapski-Turnbullmore » relation, general expressions for the size and the work of formation of critical crystal clusters are formulated. The resulting expressions are much more complex as compared to the respective relations obtained via the classical Gibbs theory. Latter relations are retained as limiting cases of these more general expressions for moderate undercoolings. By this reason, the formulated, here, general relations for the specification of the critical cluster size and the work of critical cluster formation give a key for an appropriate interpretation of a variety of crystallization phenomena occurring at large undercoolings which cannot be understood in terms of the Gibbs’ classical treatment.« less

Application of multigrid methods to the solution of liquid crystal equations on a SIMD computer

NASA Technical Reports Server (NTRS)

Farrell, Paul A.; Ruttan, Arden; Zeller, Reinhardt R.

1993-01-01

We will describe a finite difference code for computing the equilibrium configurations of the order-parameter tensor field for nematic liquid crystals in rectangular regions by minimization of the Landau-de Gennes Free Energy functional. The implementation of the free energy functional described here includes magnetic fields, quadratic gradient terms, and scalar bulk terms through the fourth order. Boundary conditions include the effects of strong surface anchoring. The target architectures for our implementation are SIMD machines, with interconnection networks which can be configured as 2 or 3 dimensional grids, such as the Wavetracer DTC. We also discuss the relative efficiency of a number of iterative methods for the solution of the linear systems arising from this discretization on such architectures.

A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems

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

Raupach, Marc; Tonner, Ralf, E-mail: tonner@chemie.uni-marburg.de

The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the bonding energy between two fragments (e.g., the adsorption energy of a molecule on a surface) into several well-defined terms: preparation, electrostatic, Pauli repulsion, and orbital relaxation energies. This is complemented by consideration of dispersion interactions via a pairwise scheme. One major extension toward a previous implementation [Philipsen and Baerends, J. Phys. Chem. B 110, 12470 (2006)] lies in the separate discussion of electrostatic and Pauli and the additionmore » of a dispersion term. The pEDA presented here for an implementation based on atomic orbitals can handle restricted and unrestricted fragments for 0D to 3D systems considering periodic boundary conditions with and without the determination of fragment occupations. For the latter case, reciprocal space sampling is enabled. The new method gives comparable results to established schemes for molecular systems and shows good convergence with respect to the basis set (TZ2P), the integration accuracy, and k-space sampling. Four typical bonding scenarios for surface-adsorbate complexes were chosen to highlight the performance of the method representing insulating (CO on MgO(001)), metallic (H{sub 2} on M(001), M = Pd, Cu), and semiconducting (CO and C{sub 2}H{sub 2} on Si(001)) substrates. These examples cover diverse substrates as well as bonding scenarios ranging from weakly interacting to covalent (shared electron and donor acceptor) bonding. The results presented lend confidence that the pEDA will be a powerful tool for the analysis of surface-adsorbate bonding in the future, enabling the transfer of concepts like ionic and covalent bonding, donor-acceptor interaction, steric repulsion, and others to extended systems.« less

Long-lasting antifog plasma modification of transparent plastics.

PubMed

Di Mundo, Rosa; d'Agostino, Riccardo; Palumbo, Fabio

2014-10-08

Antifog surfaces are necessary for any application requiring optical efficiency of transparent materials. Surface modification methods aimed toward increasing solid surface energy, even when supposed to be permanent, in fact result in a nondurable effect due to the instability in air of highly hydrophilic surfaces. We propose the strategy of combining a hydrophilic chemistry with a nanotextured topography, to tailor a long-lasting antifog modification on commercial transparent plastics. In particular, we investigated a two-step process consisting of self-masked plasma etching followed by plasma deposition of a silicon-based film. We show that the deposition of the silicon-based coatings on the flat (pristine) substrates allows a continuous variation of wettability from hydrophobic to superhydrophilic, due to a continuous reduction of carbon-containing groups, as assessed by Fourier transform infrared and X-ray photoelectron spectroscopies. By depositing these different coatings on previously nanotextured substrates, the surface wettability behavior is changed consistently, as well as the condensation phenomenon in terms of microdroplets/liquid film appearance. This variation is correlated with advancing and receding water contact angle features of the surfaces. More importantly, in the case of the superhydrophilic coating, though its surface energy decreases with time, when a nanotextured surface underlies it, the wetting behavior is maintained durably superhydrophilic, thus durably antifog.

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

PubMed

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

2018-02-01

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

Phase stability in nanoscale material systems: extension from bulk phase diagrams

NASA Astrophysics Data System (ADS)

Bajaj, Saurabh; Haverty, Michael G.; Arróyave, Raymundo; Goddard Frsc, William A., III; Shankar, Sadasivan

2015-05-01

Phase diagrams of multi-component systems are critical for the development and engineering of material alloys for all technological applications. At nano dimensions, surfaces (and interfaces) play a significant role in changing equilibrium thermodynamics and phase stability. In this work, it is shown that these surfaces at small dimensions affect the relative equilibrium thermodynamics of the different phases. The CALPHAD approach for material surfaces (also termed ``nano-CALPHAD'') is employed to investigate these changes in three binary systems by calculating their phase diagrams at nano dimensions and comparing them with their bulk counterparts. The surface energy contribution, which is the dominant factor in causing these changes, is evaluated using the spherical particle approximation. It is first validated with the Au-Si system for which experimental data on phase stability of spherical nano-sized particles is available, and then extended to calculate phase diagrams of similarly sized particles of Ge-Si and Al-Cu. Additionally, the surface energies of the associated compounds are calculated using DFT, and integrated into the thermodynamic model of the respective binary systems. In this work we found changes in miscibilities, reaction compositions of about 5 at%, and solubility temperatures ranging from 100-200 K for particles of sizes 5 nm, indicating the importance of phase equilibrium analysis at nano dimensions.Phase diagrams of multi-component systems are critical for the development and engineering of material alloys for all technological applications. At nano dimensions, surfaces (and interfaces) play a significant role in changing equilibrium thermodynamics and phase stability. In this work, it is shown that these surfaces at small dimensions affect the relative equilibrium thermodynamics of the different phases. The CALPHAD approach for material surfaces (also termed ``nano-CALPHAD'') is employed to investigate these changes in three binary systems by calculating their phase diagrams at nano dimensions and comparing them with their bulk counterparts. The surface energy contribution, which is the dominant factor in causing these changes, is evaluated using the spherical particle approximation. It is first validated with the Au-Si system for which experimental data on phase stability of spherical nano-sized particles is available, and then extended to calculate phase diagrams of similarly sized particles of Ge-Si and Al-Cu. Additionally, the surface energies of the associated compounds are calculated using DFT, and integrated into the thermodynamic model of the respective binary systems. In this work we found changes in miscibilities, reaction compositions of about 5 at%, and solubility temperatures ranging from 100-200 K for particles of sizes 5 nm, indicating the importance of phase equilibrium analysis at nano dimensions. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr01535a

Numerical modelling of multiphase liquid-vapor-gas flows with interfaces and cavitation

NASA Astrophysics Data System (ADS)

Pelanti, Marica

2017-11-01

We are interested in the simulation of multiphase flows where the dynamical appearance of vapor cavities and evaporation fronts in a liquid is coupled to the dynamics of a third non-condensable gaseous phase. We describe these flows by a single-velocity three-phase compressible flow model composed of the phasic mass and total energy equations, the volume fraction equations, and the mixture momentum equation. The model includes stiff mechanical and thermal relaxation source terms for all the phases, and chemical relaxation terms to describe mass transfer between the liquid and vapor phases of the species that may undergo transition. The flow equations are solved by a mixture-energy-consistent finite volume wave propagation scheme, combined with simple and robust procedures for the treatment of the stiff relaxation terms. An analytical study of the characteristic wave speeds of the hierarchy of relaxed models associated to the parent model system is also presented. We show several numerical experiments, including two-dimensional simulations of underwater explosive phenomena where highly pressurized gases trigger cavitation processes close to a rigid surface or to a free surface. This work was supported by the French Government Grant DGA N. 2012.60.0011.00.470.75.01, and partially by the Norwegian Grant RCN N. 234126/E30.

Self-energy and self-force in the space-time of a thick cosmic string

NASA Astrophysics Data System (ADS)

Khusnutdinov, N. R.; Bezerra, V. B.

2001-10-01

We calculate the self-energy and self-force for an electrically charged particle at rest in the background of Gott-Hiscock cosmic string space-time. We find the general expression for the self-energy which is expressed in terms of the S matrix of the scattering problem. The self-energy continuously falls down outward from the string's center with the maximum at the origin of the string. The self-force is repulsive for an arbitrary position of the particle. It tends to zero in the string's center and also far from the string and it has a maximum value at the string's surface. The plots of the numerical calculations of the self-energy and self-force are shown.

Ground-water and surface-water flow and estimated water budget for Lake Seminole, southwestern Georgia and northwestern Florida

USGS Publications Warehouse

Dalton, Melinda S.; Aulenbach, Brent T.; Torak, Lynn J.

2004-01-01

Lake Seminole is a 37,600-acre impoundment formed at the confluence of the Flint and Chattahoochee Rivers along the Georgia?Florida State line. Outflow from Lake Seminole through Jim Woodruff Lock and Dam provides headwater to the Apalachicola River, which is a major supply of freshwater, nutrients, and detritus to ecosystems downstream. These rivers,together with their tributaries, are hydraulically connected to karst limestone units that constitute most of the Upper Floridan aquifer and to a chemically weathered residuum of undifferentiated overburden. The ground-water flow system near Lake Seminole consists of the Upper Floridan aquifer and undifferentiated overburden. The aquifer is confined below by low-permeability sediments of the Lisbon Formation and, generally, is semiconfined above by undifferentiated overburden. Ground-water flow within the Upper Floridan aquifer is unconfined or semiconfined and discharges at discrete points by springflow or diffuse leakage into streams and other surface-water bodies. The high degree of connectivity between the Upper Floridan aquifer and surface-water bodies is limited to the upper Eocene Ocala Limestone and younger units that are in contact with streams in the Lake Seminole area. The impoundment of Lake Seminole inundated natural stream channels and other low-lying areas near streams and raised the water-level altitude of the Upper Floridan aquifer near the lake to nearly that of the lake, about 77 feet. Surface-water inflow from the Chattahoochee and Flint Rivers and Spring Creek and outflow to the Apalachicola River through Jim Woodruff Lock and Dam dominate the water budget for Lake Seminole. About 81 percent of the total water-budget inflow consists of surface water; about 18 percent is ground water, and the remaining 1 percent is lake precipitation. Similarly, lake outflow consists of about 89 percent surface water, as flow to the Apalachicola River through Jim Woodruff Lock and Dam, about 4 percent ground water, and about 2 percent lake evaporation. Measurement error and uncertainty in flux calculations cause a flow imbalance of about 4 percent between inflow and outflow water-budget components. Most of this error can be attributed to errors in estimating ground-water discharge from the lake, which was calculated using a ground-water model calibrated to October 1986 conditions for the entire Apalachicola?Chattahoochee?Flint River Basin and not just the area around Lake Seminole. Evaporation rates were determined using the preferred, but mathematically complex, energy budget and five empirical equations: Priestley-Taylor, Penman, DeBruin-Keijman, Papadakis, and the Priestley-Taylor used by the Georgia Automated Environmental Monitoring Network. Empirical equations require a significant amount of data but are relatively easy to calculate and compare well to long-term average annual (April 2000?March 2001) pan evaporation, which is 65 inches. Calculated annual lake evaporation, for the study period, using the energy-budget method was 67.2 inches, which overestimated long-term average annual pan evaporation by 2.2 inches. The empirical equations did not compare well with the energy-budget method during the 18-month study period, with average differences in computed evaporation using each equation ranging from 8 to 26 percent. The empirical equations also compared poorly with long-term average annual pan evaporation, with average differences in evaporation ranging from 3 to 23 percent. Energy budget and long-term average annual pan evaporation estimates did compare well, with only a 3-percent difference between estimates. Monthly evaporation estimates using all methods ranged from 0.7 to 9.5 inches and were lowest during December 2000 and highest during May 2000. Although the energy budget is generally the preferred method, the dominance of surface water in the Lake Seminole water budget makes the method inaccurate and difficult to use, because surface water makes up m

Nanostructures and surface hydrophobicity of self-assembled thermosets involving epoxy resin and poly(2,2,2-trifluoroethyl acrylate)-block-poly(ethylene oxide) amphiphilic diblock copolymer.

PubMed

Yi, Fangping; Zheng, Sixun; Liu, Tianxi

2009-02-19

Poly(2,2,2-trifluoroethyl acrylate)-block-poly(ethylene oxide) (PTFEA-b-PEO) amphiphilic diblock copolymer was synthesized via the reversible addition-fragmentation transfer polymerization of 2,2,2-triffluroethyl acrylate with dithiobenzoyl-terminated poly(ethylene oxide) as a chain-transfer agent. The amphiphilic diblock copolymer was incorporated into epoxy resin to prepare the nanostructured epoxy thermosets. The nanostructures were investigated by means of atomic force microscopy, small-angle X-ray scattering, and dynamic mechanical analysis. In terms of the miscibility of the subchains of the block copolymer with epoxy after and before curing reaction, it is judged that the formation of the nanostructures follows the mechanism of self-assembly. The static contact angle measurements indicate that the nanostructured thermosets containing PTFEA-b-PEO diblock copolymer displayed a significant enhancement in surface hydrophobicity as well as a reduction in surface free energy. The improvement in surface properties was ascribed to the enrichment of the fluorine-containing subchain (i.e., PTFEA block) of the amphiphilic diblock copolymer on the surface of the nanostructured thermosets, which was evidenced by surface atomic force microscopy and energy-dispersive X-ray spectroscopy.

Real-Time Assimilation of Goes-Derived Products into A Mesoscale Model and It's Impact on Short-Term (06-36hr) Forecasts from 17 October 1998 through the Present

NASA Technical Reports Server (NTRS)

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

1999-01-01

As the parameterizations of surface energy budgets in regional models have become more complete physically, models have the potential to be much more realistic in simulations of coupling between surface radiation, hydrology, and surface energy transfer. Realizing the importance of properly specifying the surface energy budget, many institutions are using land-surface models to represent the lower boundary forcing associated with biophysical processes and soil hydrology. However, the added degrees of freedom due to inclusion of such land-surface schemes require the specification of additional parameters within the model system such as vegetative resistances, green vegetation fraction, leaf area index, soil physical and hydraulic characteristics, stream flow, runoff, and the vertical distribution of soil moisture. Spatial heterogeneity of these parameters makes correct specification problematic since measurements are not routinely available. A technique has been developed for assimilating GOES-IR skin temperature tendencies, solar insolation, and surface albedo into the surface energy budget equation of a mesoscale model so that the simulated rate of temperature change closely agrees with the satellite observations. The technique has been successfully employed in a number of mesoscale models in case-study mode. We have taken the next step and developed a study to determine if assimilating these types of data into mesoscale models in real-time can improve short-term (648h) forecasts of temperature, relative humidity, and QPF on a daily basis over relatively large regions. Therefore, an operational modeling/assimilation system has been developed at the GHCC during the past summer that allows us to produce simulations out to 48 hours in a timely manor. The PSU/NCAR MM5 is used in a nested configuration with a 25 km grid covering the southeastern third of the US. The model has been on-line since 1 July 1998 and forecast products are posted on our web site. The satellite algorithms that generate data to be assimilated came on-line 17 October 1998. Quantitative assessment of the forecast quality is performed via traditional verification statistics. In addition, invaluable qualitative information is obtained through close collaboration with several NWSFO's who are using the MM5 products in real-time on a daily basis. The assimilation technique has been applied in an off-line mode since 17 October. Results based on bulk statistical verification of surface meteorology over the entire Southeastern US show that assimilating the GOES-derived land surface tendencies and solar radiation results in a significant reduction of the shelter air temperature and RH bias on a daily basis. In fact, the assimilation technique has produced improved temperature and RH forecasts for 97% of the 100 simulations performed to date. Work is currently underway to determine the sensitivity of the assimilation procedure to the availability of satellite data, length of assimilation period, model initialization, and synoptic-scale meteorological conditions. In addition, results from a detailed energy budget analysis using the Early Eta, our operational MM5, and the assimilation runs will help us to better understand the satellite assimilation the land-surface energy budge. Research during the spring-summer of 1999 will focus on the impact of the assimilation technique during the warm season where it is hypothesized that it can have a positive impact on QPF during conditions of weak synoptic-scale forcing.

Kink dynamics in a one-dimensional growing surface

NASA Astrophysics Data System (ADS)

Politi, Paolo

1998-07-01

A high-symmetry crystal surface may undergo a kinetic instability during the growth, such that its late stage evolution resembles a phase separation process. This parallel is rigorous in one dimension, if the conserved surface current is derivable from a free energy. We study the problem in the presence of a physically relevant term breaking the up-down symmetry of the surface and that cannot be derived from a free energy. Following the treatment introduced by Kawasaki and Ohta [Physica A 116, 573 (1982)] for the symmetric case, we are able to translate the problem of the surface evolution into a problem of nonlinear dynamics of kinks (domain walls). Because of the break of symmetry, two different classes (A and B) of kinks appear and their analytical form is derived. The effect of the adding term is to shrink a kink A and to widen the neighboring kink B in such a way that the product of their widths keeps constant. Concerning the dynamics, this implies that kinks A move much faster than kinks B. Since the kink profiles approach exponentially the asymptotical values, the time dependence of the average distance L(t) between kinks does not change: L(t)~lnt in the absence of noise, and L(t)~t1/3 in the presence of (shot) noise. However, the crossover time between the first and the second regime may increase even of some orders of magnitude. Finally, our results show that kinks A may be so narrow that their width is comparable to the lattice constant: in this case, they indeed represent a discontinuity of the surface slope, that is, an angular point, and a different approach to coarsening should be used.

The Bernoulli Equation in a Moving Reference Frame

ERIC Educational Resources Information Center

Mungan, Carl E.

2011-01-01

Unlike other standard equations in introductory classical mechanics, the Bernoulli equation is not Galilean invariant. The explanation is that, in a reference frame moving with respect to constrictions or obstacles, those surfaces do work on the fluid, constituting an extra term that needs to be included in the work-energy calculation. A…

Infiltration Kinetics and Interfacial Bond Strength of Metal Matrix Composites

DTIC Science & Technology

1992-07-01

and M. Kohyama [29] used X-ray and ultra violet photoelectron spectroscopy to monitor the in situ electronic structure changes of the alumina surface...in terms of Gibbs excess energy, G". Therefore, AGUa A- A GR Gx- (3) The procedure established to estimate GX" involves the use of the experimentally

Why Low Bounce Balls Exhibit High Rolling Resistance

ERIC Educational Resources Information Center

Cross, Rod

2015-01-01

A simple experiment is described to measure the coefficient of rolling friction for a low bounce ball rolling on a horizontal surface. As observed previously by others, the coefficient increased with rolling speed. The energy loss due to rolling friction can be explained in terms of the measured coefficient of restitution for the ball, meaning…

Potential-Energy Surfaces, the Born-Oppenheimer Approximations, and the Franck-Condon Principle: Back to the Roots.

PubMed

Mustroph, Heinz

2016-09-05

The concept of a potential-energy surface (PES) is central to our understanding of spectroscopy, photochemistry, and chemical kinetics. However, the terminology used in connection with the basic approximations is variously, and somewhat confusingly, represented with such phrases as "adiabatic", "Born-Oppenheimer", or "Born-Oppenheimer adiabatic" approximation. Concerning the closely relevant and important Franck-Condon principle (FCP), the IUPAC definition differentiates between a classical and quantum mechanical formulation. Consequently, in many publications we find terms such as "Franck-Condon (excited) state", or a vertical transition to the "Franck-Condon point" with the "Franck-Condon geometry" that relaxes to the excited-state equilibrium geometry. The Born-Oppenheimer approximation and the "classical" model of the Franck-Condon principle are typical examples of misused terms and lax interpretations of the original theories. In this essay, we revisit the original publications of pioneers of the PES concept and the FCP to help stimulate a lively discussion and clearer thinking around these important concepts. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Leakiness of Pinned Neighboring Surface Nanobubbles Induced by Strong Gas–Surface Interaction

PubMed Central

2018-01-01

The stability of two neighboring surface nanobubbles on a chemically heterogeneous surface is studied by molecular dynamics (MD) simulations of binary mixtures consisting of Lennard-Jones (LJ) particles. A diffusion equation-based stability analysis suggests that two nanobubbles sitting next to each other remain stable, provided the contact line is pinned, and that their radii of curvature are equal. However, many experimental observations seem to suggest some long-term kind of ripening or shrinking of the surface nanobubbles. In our MD simulations we find that the growth/dissolution of the nanobubbles can occur due to the transfer of gas particles from one nanobubble to another along the solid substrate. That is, if the interaction between the gas and the solid is strong enough, the solid–liquid interface can allow for the existence of a “tunnel” which connects the liquid–gas interfaces of the two nanobubbles to destabilize the system. The crucial role of the gas–solid interaction energy is a nanoscopic element that hitherto has not been considered in any macroscopic theory of surface nanobubbles and may help to explain experimental observations of the long-term ripening. PMID:29438620

Study of five-dimensional potential-energy surfaces for actinide isotopes by the macroscopic-microscopic method

NASA Astrophysics Data System (ADS)

Fan, T. S.; Wang, Z. M.; Zhu, X.; Zhu, W. J.; Zhong, C. L.

2017-09-01

In this work, the nuclear potential-energy of the deformed nuclei as a function of shape coordinates is calculated in a five-dimensional (5D) parameter space of the axially symmetric generalized Lawrence shapes, on the basis of the macroscopic-microscopic method. The liquid-drop part of the nuclear energy is calculated according to the Myers-Swiatecki model and the Lublin-Strasbourg-drop (LSD) formula. The Woods-Saxon and the folded-Yukawa potentials for deformed nuclei are used for the shell and pairing corrections of the Strutinsky-type. The pairing corrections are calculated at zero temperature, T, related to the excitation energy. The eigenvalues of Hamiltonians for protons and neutrons are found by expanding the eigen-functions in terms of harmonic-oscillator wave functions of a spheroid. Then the BCS pair is applied on the smeared-out single-particle spectrum. By comparing the results obtained by different models, the most favorable combination of the macroscopic-microscopic model is known as the LSD formula with the folded-Yukawa potential. Potential-energy landscapes for actinide isotopes are investigated based on a grid of more than 4,000,000 deformation points and the heights of static fission barriers are obtained in terms of a double-humped structure on the full 5D parameter space. In order to locate the ground state shapes, saddle points, scission points and optimal fission path on the calculated 5D potential-energy surface, the falling rain algorithm and immersion method are designed and implemented. The comparison of our results with available experimental data and others' theoretical results confirms the reliability of our calculations.

Instrumentation and Measurements for Electron Emission from Charged Insulators

NASA Technical Reports Server (NTRS)

Sim, Alec M.

2005-01-01

The electron was first discovered in 1898 by Sir John Joseph Thomson and has since been the subject of detailed study by nearly every scientific discipline. At nearly the same time Heinrich Rudolf Hertz conducted a series of experiments using cathode tubes, high potentials and ultraviolet light. When applying a large potential to a cathode he found that an arching event across the metal plates would occur. In addition, when shining an ultraviolet light on the metal he found that less potential was required to induce the spark. This result, taken together with other electrical phenomena brought about by the shining of light upon metal and was eventually termed the photoelectric effect. The work of Thomson and Hertz represent the beginning of electron emission studies and a body of ideas that pervade nearly all aspects of physics. In particular these ideas tell us a great deal about the nature of physical interactions within solids. In this thesis we will focus on the emission of electrons induced by an incident electron source over a range of energies, in which one can observe changes in emitted electron flux and energy distribution. In particular, when energetic particles impinge on a solid they can impart their energy, exciting electrons within the material. If this energy is sufficient to overcome surface energy barriers such as the work function, electron affinity or surface charge potential, electrons can escape from the material. The extent of electron emission from the material can be quantified as the ratio of incident particle flux to emitted particle flux, and is termed the electron yield.

Layered Model for Radiation-Induced Chemical Evolution of Icy Surface Composition and Dynamics on Kuiper Belt and Oort Cloud Bodies

NASA Technical Reports Server (NTRS)

Cooper, John F.; Richardson, John D.

2010-01-01

The diversity of albedos and surface colors on observed Kuiper Belt and Inner Oort Cloud objects remains to be explained in terms of competition between primordial intrinsic versus exogenic drivers of surface and near-surface evolution. Earlier models have attempted without success to attribute this diversity to the relations between surface radiolysis from cosmic ray irradiation and gardening by meteoritic impacts. A more flexible approach considers the different depth-dependent radiation profiles produced by low-energy plasma, suprathermal, and maximally penetrating charged particles of the heliospheric and local interstellar radiation environment. Generally red objects of the dynamically cold (low inclination, circular orbit) Classical Kuiper Belt might be accounted for from erosive effects of plasma ions and reddening effects of high energy cosmic ray ions, while suprathermal keV-MeV ions could alternatively produce more color neutral surfaces. The deepest layer of more pristine ice can be brought to the surface from meter to kilometer depths by larger impact events and potentially by cryovolcanic activity. The bright surfaces of some larger objects, e.g. Eris, suggest ongoing resurfacing activity. Cycles of atmospheric formation and surface freezeout can further account for temporal variation as observed on Pluto. The diversity of causative processes must therefore be understood to account for observationally apparent diversities of the object surfaces.

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

NASA Astrophysics Data System (ADS)

Bencheikh, Mohamed; Maghnouj, Abdelmajid; Tajmouati, Jaouad

2017-11-01

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

A New Maximum Likelihood Approach for Free Energy Profile Construction from Molecular Simulations

PubMed Central

Lee, Tai-Sung; Radak, Brian K.; Pabis, Anna; York, Darrin M.

2013-01-01

A novel variational method for construction of free energy profiles from molecular simulation data is presented. The variational free energy profile (VFEP) method uses the maximum likelihood principle applied to the global free energy profile based on the entire set of simulation data (e.g from multiple biased simulations) that spans the free energy surface. The new method addresses common obstacles in two major problems usually observed in traditional methods for estimating free energy surfaces: the need for overlap in the re-weighting procedure and the problem of data representation. Test cases demonstrate that VFEP outperforms other methods in terms of the amount and sparsity of the data needed to construct the overall free energy profiles. For typical chemical reactions, only ~5 windows and ~20-35 independent data points per window are sufficient to obtain an overall qualitatively correct free energy profile with sampling errors an order of magnitude smaller than the free energy barrier. The proposed approach thus provides a feasible mechanism to quickly construct the global free energy profile and identify free energy barriers and basins in free energy simulations via a robust, variational procedure that determines an analytic representation of the free energy profile without the requirement of numerically unstable histograms or binning procedures. It can serve as a new framework for biased simulations and is suitable to be used together with other methods to tackle with the free energy estimation problem. PMID:23457427

Mild chemical strategy to grow micro-roses and micro-woolen like arranged CuO nanosheets for high performance supercapacitors

NASA Astrophysics Data System (ADS)

Dubal, Deepak P.; Gund, Girish S.; Holze, Rudolf; Lokhande, Chandrakant D.

2013-11-01

The hierarchical structures of nanosheets, micro-roses and micro-woolen like CuO nanosheets were directly fabricated on stainless steel via surfactant-free and inexpensive chemical bath deposition (CBD) method. Further, these CuO nanostructures demonstrate excellent surface properties like uniform surface morphology, high surface area and uniform pore size distribution of CuO samples. The electrochemical properties of CuO nanostructures have been investigated by cyclic voltammetry, charge-discharge and electrochemical impedance spectroscopy techniques. The electrochemical studies of the CuO samples show obvious influence of surface properties on the pseudocapacitance performance. The maximum specific capacitances of nanosheets, micro-roses and micro-woolen like CuO nanosheets are found to be 303 Fg-1, 279 Fg-1 and 346 Fg-1, respectively at 5 mV s-1 scan rate. Further, the EIS analysis shows lower ESR value, high power performance, excellent rate as well as frequency response of micro-woolen like CuO sample. The Ragone plot ascertains better power and energy densities of all three CuO nanostructured samples than other electrical energy storage devices. The long-term cycling performance of CuO is examined at different scan rates and the morphology changes of the electrode materials were studied. Present investigation suggests the inexpensive CBD approach for fine-tuning surface properties of oxide materials for energy storage applications.

The role of poly(methacrylic acid) conformation on dispersion behavior of nano TiO2 powder

NASA Astrophysics Data System (ADS)

Singh, Bimal P.; Nayak, Sasmita; Samal, Samata; Bhattacharjee, Sarama; Besra, Laxmidhar

2012-02-01

To exploit the advantages of nanoparticles for various applications, controlling the dispersion and agglomeration is of paramount importance. Agglomeration and dispersion behavior of titanium dioxide (TiO2) nanoparticles was investigated using electrokinetic and surface chemical properties. Nanoparticles are generally stabilized by the adsorption of a dispersant (polyelectrolyte) layer around the particle surface and in this connection ammonium salt of polymethacrylic acid (Darvan C) was used as dispersant to stabilize the suspension. The dosages of polyelectrolyte were optimized to get best dispersion stability by techniques namely particle charge detector (13.75 mg/g) and adsorption (14.57 mg/g). The surface charge of TiO2 particles changed significantly in presence of dispersant Darvan C and isoelectric point (iep) shifted significantly towards lower pH from 5.99 to 3.37. The shift in iep has been quantified in terms of free energy of interaction between the surface sites of TiO2 and the adsorbing dispersant Darvan C. Free energies of adsorption were calculated by electrokinetic data (-9.8 RT unit) and adsorption isotherms (-10.56 RT unit), which corroborated well. The adsorption isotherms are of typical Langmuir type and employed for calculation of free energy. The results indicated that adsorption occurs mainly through electrostatic interactions between the dispersant molecule and the TiO2 surface apart from hydrophobic interactions.

Improving Density Functional Tight Binding Predictions of Free Energy Surfaces for Slow Chemical Reactions in Solution

NASA Astrophysics Data System (ADS)

Kroonblawd, Matthew; Goldman, Nir

2017-06-01

First principles molecular dynamics using highly accurate density functional theory (DFT) is a common tool for predicting chemistry, but the accessible time and space scales are often orders of magnitude beyond the resolution of experiments. Semi-empirical methods such as density functional tight binding (DFTB) offer up to a thousand-fold reduction in required CPU hours and can approach experimental scales. However, standard DFTB parameter sets lack good transferability and calibration for a particular system is usually necessary. Force matching the pairwise repulsive energy term in DFTB to short DFT trajectories can improve the former's accuracy for reactions that are fast relative to DFT simulation times (<10 ps), but the effects on slow reactions and the free energy surface are not well-known. We present a force matching approach to improve the chemical accuracy of DFTB. Accelerated sampling techniques are combined with path collective variables to generate the reference DFT data set and validate fitted DFTB potentials. Accuracy of force-matched DFTB free energy surfaces is assessed for slow peptide-forming reactions by direct comparison to DFT for particular paths. Extensions to model prebiotic chemistry under shock conditions are discussed. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Using Spherical-Harmonics Expansions for Optics Surface Reconstruction from Gradients.

PubMed

Solano-Altamirano, Juan Manuel; Vázquez-Otero, Alejandro; Khikhlukha, Danila; Dormido, Raquel; Duro, Natividad

2017-11-30

In this paper, we propose a new algorithm to reconstruct optics surfaces (aka wavefronts) from gradients, defined on a circular domain, by means of the Spherical Harmonics. The experimental results indicate that this algorithm renders the same accuracy, compared to the reconstruction based on classical Zernike polynomials, using a smaller number of polynomial terms, which potentially speeds up the wavefront reconstruction. Additionally, we provide an open-source C++ library, released under the terms of the GNU General Public License version 2 (GPLv2), wherein several polynomial sets are coded. Therefore, this library constitutes a robust software alternative for wavefront reconstruction in a high energy laser field, optical surface reconstruction, and, more generally, in surface reconstruction from gradients. The library is a candidate for being integrated in control systems for optical devices, or similarly to be used in ad hoc simulations. Moreover, it has been developed with flexibility in mind, and, as such, the implementation includes the following features: (i) a mock-up generator of various incident wavefronts, intended to simulate the wavefronts commonly encountered in the field of high-energy lasers production; (ii) runtime selection of the library in charge of performing the algebraic computations; (iii) a profiling mechanism to measure and compare the performance of different steps of the algorithms and/or third-party linear algebra libraries. Finally, the library can be easily extended to include additional dependencies, such as porting the algebraic operations to specific architectures, in order to exploit hardware acceleration features.

Using Spherical-Harmonics Expansions for Optics Surface Reconstruction from Gradients

PubMed Central

Solano-Altamirano, Juan Manuel; Khikhlukha, Danila

2017-01-01

In this paper, we propose a new algorithm to reconstruct optics surfaces (aka wavefronts) from gradients, defined on a circular domain, by means of the Spherical Harmonics. The experimental results indicate that this algorithm renders the same accuracy, compared to the reconstruction based on classical Zernike polynomials, using a smaller number of polynomial terms, which potentially speeds up the wavefront reconstruction. Additionally, we provide an open-source C++ library, released under the terms of the GNU General Public License version 2 (GPLv2), wherein several polynomial sets are coded. Therefore, this library constitutes a robust software alternative for wavefront reconstruction in a high energy laser field, optical surface reconstruction, and, more generally, in surface reconstruction from gradients. The library is a candidate for being integrated in control systems for optical devices, or similarly to be used in ad hoc simulations. Moreover, it has been developed with flexibility in mind, and, as such, the implementation includes the following features: (i) a mock-up generator of various incident wavefronts, intended to simulate the wavefronts commonly encountered in the field of high-energy lasers production; (ii) runtime selection of the library in charge of performing the algebraic computations; (iii) a profiling mechanism to measure and compare the performance of different steps of the algorithms and/or third-party linear algebra libraries. Finally, the library can be easily extended to include additional dependencies, such as porting the algebraic operations to specific architectures, in order to exploit hardware acceleration features. PMID:29189722

Potential energy and dipole moment surfaces for HF@C60: Prediction of spectral and electric response properties

NASA Astrophysics Data System (ADS)

Kalugina, Yulia N.; Roy, Pierre-Nicholas

2017-12-01

We present a five-dimensional potential energy surface (PES) for the HF@C60 system computed at the DF-LMP2/cc-pVTZ level of theory. We also calculated a five-dimensional dipole moment surface (DMS) based on DFT(PBE0)/cc-pVTZ calculations. The HF and C60 molecules are considered rigid with bond length rHF = 0.9255 Å (gas phase ground rovibrational state geometry). The C60 geometry is of Ih symmetry. The ab initio points were fitted to obtain a PES in terms of bipolar spherical harmonics. The minimum of the PES corresponds to a geometry where the center of mass of HF is located 0.11 Å away from the center of the cage with an interaction energy of -6.929 kcal/mol. The DMS was also represented in terms of bipolar spherical harmonics. The PES was used to calculate the rotation-translation bound states of HF@C60, and good agreement was found relative to the available experimental data [A. Krachmalnicoff et al., Nat. Chem. 8, 953 (2016)] except for the splitting of the first rotational excitation levels. We propose an empirical adjustment to the PES in order to account for the experimentally observed symmetry breaking. The form of that effective PES is additive. We also propose an effective Hamiltonian with an adjusted rotational constant in order to quantitatively reproduce the experimental results including the splitting of the first rotational state. We use our models to compute the molecular volume polarizability of HF confined by C60 and obtain good agreement with experiment.

Potential energy and dipole moment surfaces for HF@C60: Prediction of spectral and electric response properties.

PubMed

Kalugina, Yulia N; Roy, Pierre-Nicholas

2017-12-28

We present a five-dimensional potential energy surface (PES) for the HF@C 60 system computed at the DF-LMP2/cc-pVTZ level of theory. We also calculated a five-dimensional dipole moment surface (DMS) based on DFT(PBE0)/cc-pVTZ calculations. The HF and C 60 molecules are considered rigid with bond length r HF = 0.9255 Å (gas phase ground rovibrational state geometry). The C 60 geometry is of I h symmetry. The ab initio points were fitted to obtain a PES in terms of bipolar spherical harmonics. The minimum of the PES corresponds to a geometry where the center of mass of HF is located 0.11 Å away from the center of the cage with an interaction energy of -6.929 kcal/mol. The DMS was also represented in terms of bipolar spherical harmonics. The PES was used to calculate the rotation-translation bound states of HF@C 60 , and good agreement was found relative to the available experimental data [A. Krachmalnicoff et al., Nat. Chem. 8, 953 (2016)] except for the splitting of the first rotational excitation levels. We propose an empirical adjustment to the PES in order to account for the experimentally observed symmetry breaking. The form of that effective PES is additive. We also propose an effective Hamiltonian with an adjusted rotational constant in order to quantitatively reproduce the experimental results including the splitting of the first rotational state. We use our models to compute the molecular volume polarizability of HF confined by C 60 and obtain good agreement with experiment.

High Energy Resolution Hyperspectral X-Ray Imaging for Low-Dose Contrast-Enhanced Digital Mammography.

PubMed

Pani, Silvia; Saifuddin, Sarene C; Ferreira, Filipa I M; Henthorn, Nicholas; Seller, Paul; Sellin, Paul J; Stratmann, Philipp; Veale, Matthew C; Wilson, Matthew D; Cernik, Robert J

2017-09-01

Contrast-enhanced digital mammography (CEDM) is an alternative to conventional X-ray mammography for imaging dense breasts. However, conventional approaches to CEDM require a double exposure of the patient, implying higher dose, and risk of incorrect image registration due to motion artifacts. A novel approach is presented, based on hyperspectral imaging, where a detector combining positional and high-resolution spectral information (in this case based on Cadmium Telluride) is used. This allows simultaneous acquisition of the two images required for CEDM. The approach was tested on a custom breast-equivalent phantom containing iodinated contrast agent (Niopam 150®). Two algorithms were used to obtain images of the contrast agent distribution: K-edge subtraction (KES), providing images of the distribution of the contrast agent with the background structures removed, and a dual-energy (DE) algorithm, providing an iodine-equivalent image and a water-equivalent image. The high energy resolution of the detector allowed the selection of two close-by energies, maximising the signal in KES images, and enhancing the visibility of details with the low surface concentration of contrast agent. DE performed consistently better than KES in terms of contrast-to-noise ratio of the details; moreover, it allowed a correct reconstruction of the surface concentration of the contrast agent in the iodine image. Comparison with CEDM with a conventional detector proved the superior performance of hyperspectral CEDM in terms of the image quality/dose tradeoff.

Physicochemical modifications accompanying UV laser induced surface structures on poly(ethylene terephthalate) and their effect on adhesion of mesenchymal cells.

PubMed

Rebollar, Esther; Pérez, Susana; Hernández, Margarita; Domingo, Concepción; Martín, Margarita; Ezquerra, Tiberio A; García-Ruiz, Josefa P; Castillejo, Marta

2014-09-07

This work reports on the formation of different types of structures on the surface of polymer films upon UV laser irradiation. Poly(ethylene terephthalate) was irradiated with nanosecond UV pulses at 193 and 266 nm. The polarization of the laser beam and the irradiation angle of incidence were varied, giving rise to laser induced surface structures with different shapes and periodicities. The irradiated surfaces were topographically characterized by atomic force microscopy and the chemical modifications induced by laser irradiation were inspected via micro-Raman and fluorescence spectroscopies. Contact angle measurements were performed with different liquids, and the results evaluated in terms of surface free energy components. Finally, in order to test the influence of surface properties for a potential application, the modified surfaces were used for mesenchymal stem cell culture assays and the effect of nanostructure and surface chemistry on cell adhesion was evaluated.

Entropic contributions enhance polarity compensation for CeO2(100) surfaces

NASA Astrophysics Data System (ADS)

Capdevila-Cortada, Marçal; López, Núria

2017-03-01

Surface structure controls the physical and chemical response of materials. Surface polar terminations are appealing because of their unusual properties but they are intrinsically unstable. Several mechanisms, namely metallization, adsorption, and ordered reconstructions, can remove thermodynamic penalties rendering polar surfaces partially stable. Here, for CeO2(100), we report a complementary stabilization mechanism based on surface disorder that has been unravelled through theoretical simulations that: account for surface energies and configurational entropies; show the importance of the ion distribution degeneracy; and identify low diffusion barriers between conformations that ensure equilibration. Disordered configurations in oxides might also be further stabilized by preferential adsorption of water. The entropic stabilization term will appear for surfaces with a high number of empty sites, typically achieved when removing part of the ions in a polar termination to make the layer charge zero. Assessing the impact of surface disorder when establishing new structure-activity relationships remains a challenge.

Surface modification of polylactic acid films by atmospheric pressure plasma treatment

NASA Astrophysics Data System (ADS)

Kudryavtseva, V. L.; Zhuravlev, M. V.; Tverdokhlebov, S. I.

2017-09-01

A new approach for the modification of polylactic acid (PLA) materials using atmospheric pressure plasma (APP) is described. PLA films plasma exposure time was 20, 60, 120 s. The surface morphology and wettability of the obtained PLA films were investigated by atomic force microscopy (AFM) and the sitting drop method. The atmospheric pressure plasma increased the roughness and surface energy of PLA film. The wettability of PLA has been improved with the application of an atmospheric plasma surface treatment. It was shown that it is possible to obtain PLA films with various surface relief and tunable wettability. Additionally, we demonstrated that the use of cold atmospheric pressure plasma for surface activation allows for the immobilization of bioactive compounds like hyaluronic acid (HA) on the surface of obtained films. It was shown that composite PLA-HA films have an increased long-term hydrophilicity of the films surface.

Experimental and numerical study of drill bit drop tests on Kuru granite.

PubMed

Fourmeau, Marion; Kane, Alexandre; Hokka, Mikko

2017-01-28

This paper presents an experimental and numerical study of Kuru grey granite impacted with a seven-buttons drill bit mounted on an instrumented drop test machine. The force versus displacement curves during the impact, so-called bit-rock interaction (BRI) curves, were obtained using strain gauge measurements for two levels of impact energy. Moreover, the volume of removed rock after each drop test was evaluated by stereo-lithography (three-dimensional surface reconstruction). A modified version of the Holmquist-Johnson-Cook (MHJC) material model was calibrated using Kuru granite test results available from the literature. Numerical simulations of the single drop tests were carried out using the MHJC model available in the LS-DYNA explicit finite-element solver. The influence of the impact energy and additional confining pressure on the BRI curves and the volume of the removed rock is discussed. In addition, the influence of the rock surface shape before impact was evaluated using two different mesh geometries: a flat surface and a hyperbolic surface. The experimental and numerical results are compared and discussed in terms of drilling efficiency through the mechanical specific energy.This article is part of the themed issue 'Experimental testing and modelling of brittle materials at high strain rates'. © 2016 The Author(s).

Experimental and numerical study of drill bit drop tests on Kuru granite

PubMed Central

Kane, Alexandre; Hokka, Mikko

2017-01-01

This paper presents an experimental and numerical study of Kuru grey granite impacted with a seven-buttons drill bit mounted on an instrumented drop test machine. The force versus displacement curves during the impact, so-called bit–rock interaction (BRI) curves, were obtained using strain gauge measurements for two levels of impact energy. Moreover, the volume of removed rock after each drop test was evaluated by stereo-lithography (three-dimensional surface reconstruction). A modified version of the Holmquist–Johnson–Cook (MHJC) material model was calibrated using Kuru granite test results available from the literature. Numerical simulations of the single drop tests were carried out using the MHJC model available in the LS-DYNA explicit finite-element solver. The influence of the impact energy and additional confining pressure on the BRI curves and the volume of the removed rock is discussed. In addition, the influence of the rock surface shape before impact was evaluated using two different mesh geometries: a flat surface and a hyperbolic surface. The experimental and numerical results are compared and discussed in terms of drilling efficiency through the mechanical specific energy. This article is part of the themed issue ‘Experimental testing and modelling of brittle materials at high strain rates’. PMID:27956511

Wang and Yau’s quasi-local energy for an extreme Kerr spacetime

NASA Astrophysics Data System (ADS)

Miller, Warner A.; Ray, Shannon; Wang, Mu-Tao; Yau, Shing-Tung

2018-03-01

There exist constant radial surfaces, S , that may not be globally embeddable in {R}3 for Kerr spacetimes with a>\\sqrt{3}M/2 . To compute the Brown and York (B–Y) quasi-local energy (QLE), one must isometrically embed S into {R}3 . On the other hand, the Wang and Yau (W–Y) QLE embeds S into Minkowski space. In this paper, we examine the W–Y QLE for surfaces that may or may not be globally embeddable in {R}3 . We show that their energy functional, E[τ] , has a critical point at τ=0 for all constant radial surfaces in t=constant hypersurfaces using Boyer–Lindquist coordinates. For τ=0 , the W–Y QLE reduces to the B–Y QLE. To examine the W–Y QLE in these cases, we write the functional explicitly in terms of τ under the assumption that τ is only a function of θ. We then use a Fourier expansion of τ(θ) to explore the values of E[τ(θ)] in the space of coefficients. From our analysis, we discovered an open region of complex values for E[τ(θ)] . We also study the physical properties of the smallest real value of E[τ(θ)] , which lies on the boundary separating real and complex 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

Combining remote sensing and water-balance evapotranspiration estimates for the conterminous United States

USGS Publications Warehouse

Reitz, Meredith; Senay, Gabriel; Sanford, Ward E.

2017-01-01

Evapotranspiration (ET) is a key component of the hydrologic cycle, accounting for ~70% of precipitation in the conterminous U.S. (CONUS), but it has been a challenge to predict accurately across different spatio-temporal scales. The increasing availability of remotely sensed data has led to significant advances in the frequency and spatial resolution of ET estimates, derived from energy balance principles with variables such as temperature used to estimate surface latent heat flux. Although remote sensing methods excel at depicting spatial and temporal variability, estimation of ET independently of other water budget components can lead to inconsistency with other budget terms. Methods that rely on ground-based data better constrain long-term ET, but are unable to provide the same temporal resolution. Here we combine long-term ET estimates from a water-balance approach with the SSEBop (operational Simplified Surface Energy Balance) remote sensing-based ET product for 2000–2015. We test the new combined method, the original SSEBop product, and another remote sensing ET product (MOD16) against monthly measurements from 119 flux towers. The new product showed advantages especially in non-irrigated areas where the new method showed a coefficient of determination R2 of 0.44, compared to 0.41 for SSEBop or 0.35 for MOD16. The resulting monthly data set will be a useful, unique contribution to ET estimation, due to its combination of remote sensing-based variability and ground-based long-term water balance constraints.

Formation of plasmon pulses in the cooperative decay of excitons of quantum dots near a metal surface

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

Shesterikov, A. B.; Gubin, M. Yu.; Gladush, M. G.

The formation of pulses of surface electromagnetic waves at a metal–dielectric boundary is considered in the process of cooperative decay of excitons of quantum dots distributed near a metal surface in a dielectric layer. It is shown that the efficiency of exciton energy transfer to excited plasmons can, in principle, be increased by selecting the dielectric material with specified values of the complex permittivity. It is found that in the mean field approximation, the semiclassical model of formation of plasmon pulses in the system under study is reduced to the pendulum equation with the additional term of nonlinear losses.

Surface Vibrations and (2x1) Superstructures on FCC(110) Metal Surfaces.

DTIC Science & Technology

1986-06-01

surface physics . In these studies, the application of electron energy loss spectroscopy (EELS) has been shown to be a powerful technique. 1 Information...displacement field u in terms of the eigenstates of the dynamical matrix p2 4 as2 - 1 ,, , ,N ;I/2A( " O;Lzk) t i Xt -iW t S 0; . ; t) a e + a e i(3) z 2M... PHYSICS J A STROSCIO ET AL. UNCLASSIFIED JUN 86 TR-22 N8@814-82-K-B576 F/G 7/4 NL EEEEIIEEIIEEEE IEEEEIIEIIIII EEEEllllllEE L25 L4 11U 11’. 00 00 .CC, 10

Surface energy and surface stress on vicinals by revisiting the Shuttleworth relation

NASA Astrophysics Data System (ADS)

Hecquet, Pascal

2018-04-01

In 1998 [Surf. Sci. 412/413, 639 (1998)], we showed that the step stress on vicinals varies as 1/L, L being the distance between steps, while the inter-step interaction energy primarily follows the law as 1/L2 from the well-known Marchenko-Parshin model. In this paper, we give a better understanding of the interaction term of the step stress. The step stress is calculated with respect to the nominal surface stress. Consequently, we calculate the diagonal surface stresses in both the vicinal system (x, y, z) where z is normal to the vicinal and the projected system (x, b, c) where b is normal to the nominal terrace. Moreover, we calculate the surface stresses by using two methods: the first called the 'Zero' method, from the surface pressure forces and the second called the 'One' method, by homogeneously deforming the vicinal in the parallel direction, x or y, and by calculating the surface energy excess proportional to the deformation. By using the 'One' method on the vicinal Cu(0 1 M), we find that the step deformations, due to the applied deformation, vary as 1/L by the same factor for the tensor directions bb and cb, and by twice the same factor for the parallel direction yy. Due to the vanishing of the surface stress normal to the vicinal, the variation of the step stress in the direction yy is better described by using only the step deformation in the same direction. We revisit the Shuttleworth formula, for while the variation of the step stress in the direction xx is the same between the two methods, the variation in the direction yy is higher by 76% for the 'Zero' method with respect to the 'One' method. In addition to the step energy, we confirm that the variation of the step stress must be taken into account for the understanding of the equilibrium of vicinals when they are not deformed.

[Transparent evolution of the energy/matter interactions on earth: from gas whirlwind to technogenic civilization].

PubMed

Pechurkin, N S; Shuvaev, A N

2015-01-01

The paper presents the idea of transparent evolution through the long-term reaction of the planet Earth on the external flow of radiant energy from the Sun. Due to limitations of matter on Earth, as well as on any other planet, the continuous pumping flow of radiant energy was shown to lead to cyclization and transport of substance on emerging gradients. The evolution of energy-matter interaction follows the path of capturing and transferring more energy by the fewer matter, i.e., the path of growth of the amount of energy used by each unit mass. For this indicator, the least effective mass transfer is a simple mass transfer as vortices of gases, in the gradients of temperature and pressure, which occurred on the primary surface of the planet. A long-term natural selection related to the accumulation of water on the planet has played a special role in developing the interaction of energy and matter. Phase transformations (ice, water, vapor) and mechanical transfers are the most common energy-matter processes. Based on water cycles, cyclic transports and transformations, chemical transformation of substances became possible developing over time into a biological transformation. This kind of the interaction of energy and matter is most efficient. In particular, during photosynthesis the energy of our star "is captured and utilized" in the most active part of the spectrum of its radiation. In the process of biological evolution of heterotrophs, a rise (by a factor of hundreds) in the coefficient that characterizes the intensity of energy exchange from protozoa to mammals is most illustratory. The development and the current dominance of humans as the most energy-using active species in capturing the energy and meaningful organization of its new flows especially on the basis of organic debris of former biospheres is admirable, but quite natural from the energy positions. In the course of technological evolution of humankind, the measure of the intensity of energy for homoeothermic (warm-blooded) animals has increased 20 times, based on the process energy used by the "average" inhabitant of the world. Thus, the victory of our species in planetary evolution is easy to fit into the mainstream of evolution through energy-matter interactions: multiple growth of star energy was used to transform the matter on the surface of the irradiated planet.

A free energy-based surface tension force model for simulation of multiphase flows by level-set method

NASA Astrophysics Data System (ADS)

Yuan, H. Z.; Chen, Z.; Shu, C.; Wang, Y.; Niu, X. D.; Shu, S.

2017-09-01

In this paper, a free energy-based surface tension force (FESF) model is presented for accurately resolving the surface tension force in numerical simulation of multiphase flows by the level set method. By using the analytical form of order parameter along the normal direction to the interface in the phase-field method and the free energy principle, FESF model offers an explicit and analytical formulation for the surface tension force. The only variable in this formulation is the normal distance to the interface, which can be substituted by the distance function solved by the level set method. On one hand, as compared to conventional continuum surface force (CSF) model in the level set method, FESF model introduces no regularized delta function, due to which it suffers less from numerical diffusions and performs better in mass conservation. On the other hand, as compared to the phase field surface tension force (PFSF) model, the evaluation of surface tension force in FESF model is based on an analytical approach rather than numerical approximations of spatial derivatives. Therefore, better numerical stability and higher accuracy can be expected. Various numerical examples are tested to validate the robustness of the proposed FESF model. It turns out that FESF model performs better than CSF model and PFSF model in terms of accuracy, stability, convergence speed and mass conservation. It is also shown in numerical tests that FESF model can effectively simulate problems with high density/viscosity ratio, high Reynolds number and severe topological interfacial changes.

Angle-resolved Auger electron spectra induced by neon ion impact on aluminum

NASA Technical Reports Server (NTRS)

Pepper, S. V.; Aron, P. R.

1986-01-01

Auger electron emission from aluminum bombarded with 1 to 5 keV neon ions was studied by angle-resolved electron spectroscopy. The position and shape of the spectral features depended on the incident ion energy, angle of ion incidence, and electron take-off angle with respect to the aluminum surface. These spectral dependencies were interpreted in terms of the Doppler shift given to the Auger electron velocity by the excited atom ejected into the vacuum. For oblique ion incidence it is concluded that a flux of high energy atoms are ejected in a direction close to the projection of the ion beam on the target surface. In addition, a new spectral feature was found and identified as due to Auger emission from excited neon in the aluminum matrix.

Clouds and the Earth's Radiant Energy System (CERES) Data Products for Climate Research

NASA Technical Reports Server (NTRS)

Kato, Seiji; Loeb, Norman G.; Rutan, David A.; Rose, Fred G.

2015-01-01

NASA's Clouds and the Earth's Radiant Energy System (CERES) project integrates CERES, Moderate Resolution Imaging Spectroradiometer (MODIS), and geostationary satellite observations to provide top-of-atmosphere (TOA) irradiances derived from broadband radiance observations by CERES instruments. It also uses snow cover and sea ice extent retrieved from microwave instruments as well as thermodynamic variables from reanalysis. In addition, these variables are used for surface and atmospheric irradiance computations. The CERES project provides TOA, surface, and atmospheric irradiances in various spatial and temporal resolutions. These data sets are for climate research and evaluation of climate models. Long-term observations are required to understand how the Earth system responds to radiative forcing. A simple model is used to estimate the time to detect trends in TOA reflected shortwave and emitted longwave irradiances.

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

NASA Astrophysics Data System (ADS)

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

2012-04-01

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

A molecularly based theory for electron transfer reorganization energy.

PubMed

Zhuang, Bilin; Wang, Zhen-Gang

2015-12-14

Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule's permanent dipole moment and polarizability, thus avoiding approximations that are inherent in treating the solvent as a linear dielectric medium. A simple, analytical expression for the free energy is obtained in terms of the equilibrium and nonequilibrium electrostatic potential profiles and electric susceptibilities, which are obtained by solving a set of self-consistent equations. With no adjustable parameters, the DSCFT predicts activation energies and reorganization energies in good agreement with previous experiments and calculations for the electron transfer between metallic ions. Because the DSCFT is able to describe the properties of the solvent in the immediate vicinity of the charges, it is unnecessary to distinguish between the inner-sphere and outer-sphere solvent molecules in the calculation of the reorganization energy as in previous work. Furthermore, examining the nonequilibrium free energy surfaces of electron transfer, we find that the nonequilibrium free energy is well approximated by a double parabola for self-exchange reactions, but the curvature of the nonequilibrium free energy surface depends on the charges of the electron-transferring species, contrary to the prediction by the linear dielectric theory.

Sensitivities of Tropical Cyclones to Surface Friction and the Coriolis Parameter in a 2-D Cloud-Resolving Model

NASA Technical Reports Server (NTRS)

Chao, Winston C.; Chen, Baode; Tao, Wei-Kuo; Lau, William K. M. (Technical Monitor)

2002-01-01

The sensitivities to surface friction and the Coriolis parameter in tropical cyclogenesis are studied using an axisymmetric version of the Goddard cloud ensemble model. Our experiments demonstrate that tropical cyclogenesis can still occur without surface friction. However, the resulting tropical cyclone has very unrealistic structure. Surface friction plays an important role of giving the tropical cyclones their observed smaller size and diminished intensity. Sensitivity of the cyclogenesis process to surface friction. in terms of kinetic energy growth, has different signs in different phases of the tropical cyclone. Contrary to the notion of Ekman pumping efficiency, which implies a preference for the highest Coriolis parameter in the growth rate if all other parameters are unchanged, our experiments show no such preference.

Broken degeneracy of low frequency surface waves in semi-bounded quantum plasmas including the quantum recoil effect

NASA Astrophysics Data System (ADS)

Lee, Myoung-Jae; Jung, Young-Dae

2018-02-01

We present a derivation of the dispersion relation for electrostatic waves propagating at the interface of semi-bounded quantum plasma in which degenerate electrons are governed by the Wigner-Poisson system, while non-degenerate ions follow the classical fluid equations. We consider parameters for metallic plasmas in terms of the ratio of plasmon energy to Fermi energy. The dispersion relation is solved numerically and analyzed for various plasmon energies. The result shows that two-mode of waves can be possible: high- and low-mode. We have found that the degeneracy for high-mode wave would be broken when the plasmon energy is larger than the Fermi energy. We also discuss the characteristics of group velocities for high- and low-mode waves.

Thermodynamic aspects of the coating formation through mechanochemical synthesis in vibration technology systems

NASA Astrophysics Data System (ADS)

Shtyn, S. U.; Lebedev, V. A.; Gorlenko, A. O.

2017-02-01

On the basis of thermodynamic concepts of the process, we proposed an energy model that reflects the mechanochemical essence of coating forming in terms of vibration technology systems, which takes into account the contribution to the formation of the coating, the increase of unavailable energy due to the growth of entropy, the increase in the energy of elastic-plastic crystal lattice distortion as a result of the mechanical influence of working environment indenters, surface layer internal energy change which occurs as a result of chemical interaction of the contacting media. We proposed adhesion strength of the local volume modified through processing as a criterion of the energy condition of the formed coating. We established analytical dependence which helps to obtain the coating strength of the material required by operating conditions.

Actual evapotranspiration (water use) assessment of the Colorado River Basin at the Landsat resolution using the operational Simplified Surface Energy Balance Model

USDA-ARS?s Scientific Manuscript database

Accurately estimating consumptive water use in the Colorado River Basin (CRB) is important for assessing and managing limited water resources in the basin. Increasing water demand from various sectors may threaten long-term sustainability of the water supply in the arid southwestern United States. L...

Matrix-Assisted Plasma Atomization Emission Spectrometry for Surface Sampling Elemental Analysis

PubMed Central

Yuan, Xin; Zhan, Xuefang; Li, Xuemei; Zhao, Zhongjun; Duan, Yixiang

2016-01-01

An innovative technology has been developed involving a simple and sensitive optical spectrometric method termed matrix-assisted plasma atomization emission spectrometry (MAPAES) for surface sampling elemental analysis using a piece of filter paper (FP) for sample introduction. MAPAES was carried out by direct interaction of the plasma tail plume with the matrix surface. The FP absorbs energy from the plasma source and releases combustion heating to the analytes originally present on its surface, thus to promote the atomization and excitation process. The matrix-assisted plasma atomization excitation phenomenon was observed for multiple elements. The FP matrix served as the partial energy producer and also the sample substrate to adsorb sample solution. Qualitative and quantitative determinations of metal ions were achieved by atomic emission measurements for elements Ba, Cu, Eu, In, Mn, Ni, Rh and Y. The detection limits were down to pg level with linear correlation coefficients better than 0.99. The proposed MAPAES provides a new way for atomic spectrometry which offers advantages of fast analysis speed, little sample consumption, less sample pretreatment, small size, and cost-effective. PMID:26762972

Fermi Surface of Sr_{2}RuO_{4}: Spin-Orbit and Anisotropic Coulomb Interaction Effects.

PubMed

Zhang, Guoren; Gorelov, Evgeny; Sarvestani, Esmaeel; Pavarini, Eva

2016-03-11

The topology of the Fermi surface of Sr_{2}RuO_{4} is well described by local-density approximation calculations with spin-orbit interaction, but the relative size of its different sheets is not. By accounting for many-body effects via dynamical mean-field theory, we show that the standard isotropic Coulomb interaction alone worsens or does not correct this discrepancy. In order to reproduce experiments, it is essential to account for the Coulomb anisotropy. The latter is small but has strong effects; it competes with the Coulomb-enhanced spin-orbit coupling and the isotropic Coulomb term in determining the Fermi surface shape. Its effects are likely sizable in other correlated multiorbital systems. In addition, we find that the low-energy self-energy matrix-responsible for the reshaping of the Fermi surface-sizably differs from the static Hartree-Fock limit. Finally, we find a strong spin-orbital entanglement; this supports the view that the conventional description of Cooper pairs via factorized spin and orbital part might not apply to Sr_{2}RuO_{4}.

Adsorption and dissociation of molecular hydrogen on orthorhombic β-Mo 2C and cubic δ-MoC (001) surfaces

DOE PAGES

Posada-Pérez, Sergio; Viñes, Francesc; Valero, Rosendo; ...

2016-10-03

Molybdenum carbides are increasingly used in heterogeneously catalyzed hydrogenation reactions, which imply the adsorption and dissociation of molecular hydrogen. In this paper, a systematic density functional theory based study, including or excluding dispersion terms, concerning the interaction and stability of H 2 with cubic δ-MoC(001) and orthorhombic β-Mo 2C(001) surfaces, is presented. In the latter case the two possible C or Mo terminations are considered. In addition, different situations for the H covered surfaces are examined. Computational results including dispersive forces predict an essentially spontaneous dissociation of H 2 on β-Mo 2C(001) independently of the surface termination, whereas on δ-MoC(001)more » molecular hydrogen dissociation implies a small but noticeable energy barrier. Furthermore, the ab initio thermodynamics formalism has been used to compare the stability of different H coverages. In conclusion, core level binding energies and vibrational frequencies are presented with the aim to assist the interpretation of yet unavailable data from X-ray photoelectron and infrared spectroscopies.« less

Fundamental data on the desorption of pure interstellar ices

NASA Astrophysics Data System (ADS)

Brown, Wendy A.; Bolina, Amandeep S.

2007-01-01

The desorption of molecular ices from grain surfaces is important in a number of astrophysical environments including dense molecular clouds, cometary nuclei and the surfaces and atmospheres of some planets. With this in mind, we have performed a detailed investigation of the desorption of pure water, pure methanol and pure ammonia ices from a model dust-grain surface. We have used these results to determine the desorption energy, order of desorption and the pre-exponential factor for the desorption of these molecular ices from our model surface. We find good agreement between our desorption energies and those determined previously; however, our values for the desorption orders, and hence also the pre-exponential factors, are different to those reported previously. The kinetic parameters derived from our data have been used to model desorption on time-scales relevant to astrophysical processes and to calculate molecular residence times, given in terms of population half-life as a function of temperature. These results show the importance of laboratory data for the understanding of astronomical situations whereby icy mantles are warmed by nearby stars and by other dynamical events.

Entanglement entropy and the Fermi surface.

PubMed

Swingle, Brian

2010-07-30

Free fermions with a finite Fermi surface are known to exhibit an anomalously large entanglement entropy. The leading contribution to the entanglement entropy of a region of linear size L in d spatial dimensions is S∼L(d-1)logL, a result that should be contrasted with the usual boundary law S∼L(d-1). This term depends only on the geometry of the Fermi surface and on the boundary of the region in question. I give an intuitive account of this anomalous scaling based on a low energy description of the Fermi surface as a collection of one-dimensional gapless modes. Using this picture, I predict a violation of the boundary law in a number of other strongly correlated systems.

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.

Improving energy partitioning and the nighttime energy balance by implementation of a multi-layer energy budget in ORCHIDEE-CAN

NASA Astrophysics Data System (ADS)

Chen, Yiying; Ryder, James; Naudts, Kim; McGrath, Matthew J.; Otto, Juliane; Bastriko, Vladislav; Valade, Aude; Launiainen, Samuli; Ogée, Jérôme; Elbers, Jan A.; Foken, Thomas; Tiedemann, Frank; Heinesch, Bernard; Black, Andrew; Haverd, Vanessa; Loustau, Denis; Ottlé, Catherine; Peylin, Philippe; Polcher, Jan; Luyssaert, Sebastiaan

2015-04-01

Canopy structure is one of the most important vegetation characteristics for land-atmosphere interactions as it determines the energy and scalar exchanges between land surface and overlay air mass. In this study we evaluated the performance of a newly developed multi-layer energy budget (Ryder et al., 2014) in a land surface model, ORCHIDEE-CAN (Naudts et al., 2014), which simulates canopy structure and can be coupled to an atmospheric model using an implicit procedure. Furthermore, a vertical discrete drag parametrization scheme was also incorporated into this model, in order to obtain a better description of the sub-canopy wind profile simulation. Site level datasets, including the top-of-the-canopy and sub-canopy observations made available from eight flux observation sites, were collected in order to conduct this evaluation. The geo-location of the collected observation sites crossed climate zones from temperate to boreal and the vegetation types included deciduous, evergreen broad leaved and evergreen needle leaved forest with maximum LAI ranging from 2.1 to 7.0. First, we used long-term top-of-the-canopy measurements to analyze the performance of the current one-layer energy budget in ORCHIDEE-CAN. Three major processes were identified for improvement through the implementation of a multi-layer energy budget: 1) night time radiation balance, 2) energy partitioning during winter and 3) prediction of the ground heat flux. Short-term sub-canopy observations were used to calibrate the parameters in sub-canopy radiation, turbulence and resistances modules with an automatic tuning process following the maximum gradient of the user-defined objective function. The multi-layer model is able to capture the dynamic of sub-canopy turbulence, temperature and energy fluxes with imposed LAI profile and optimized parameter set at a site level calibration. The simulation result shows the improvement both on the nighttime energy balance and energy partitioning during winter and presents a better Taylor skill score, compared to the result from single layer simulation. The importance of using the multi-layer energy budget in a land surface model for coupling to the atmospheric model will also be discussed in this presentation. Reference: Ryder, J., J. Polcher, P. Peylin, C. Ottlé, Y. Chen, E. Van Gorsel, V. Haverd, M. J. McGrath, K.Naudts, J. Otto, A. Valade, and S. Luyssaert, 2014. "A multi-layer land surface energy budget model for implicit coupling with global atmospheric simulations", Geosci. Model Dev. Discuss. 7, 8649-8701 Naudts, K. J. Ryder, M. J. McGrath, J. Otto, Y. Chen, A. Valade, V. Bellasen, G. Berhongaray, G. Bönisch, M. Campioli, J. Ghattas, T. De Groote, V. Haverd, J. Kattge, N. MacBean, F. Maignan, P. Merilä, J. Penuelas, P. Peylin, B. Pinty, H. Pretzsch, E. D. Schulze, D. Solyga, N. Vuichard, Y. Yan, and S. Luyssaert, 2014. "A vertically discretised canopy description for ORCHIDEE (SVN r2290) and the modifications to the energy, water and carbon fluxes", Geosci. Model Dev. Discuss. 7, 8565-8647

Two-Layer Variable Infiltration Capacity Land Surface Representation for General Circulation Models

NASA Technical Reports Server (NTRS)

Xu, L.

1994-01-01

A simple two-layer variable infiltration capacity (VIC-2L) land surface model suitable for incorporation in general circulation models (GCMs) is described. The model consists of a two-layer characterization of the soil within a GCM grid cell, and uses an aerodynamic representation of latent and sensible heat fluxes at the land surface. The effects of GCM spatial subgrid variability of soil moisture and a hydrologically realistic runoff mechanism are represented in the soil layers. The model was tested using long-term hydrologic and climatalogical data for Kings Creek, Kansas to estimate and validate the hydrological parameters. Surface flux data from three First International Satellite Land Surface Climatology Project Field Experiments (FIFE) intensive field compaigns in the summer and fall of 1987 in central Kansas, and from the Anglo-Brazilian Amazonian Climate Observation Study (ABRACOS) in Brazil were used to validate the mode-simulated surface energy fluxes and surface temperature.

Laser surface modification of 316 L stainless steel with bioactive hydroxyapatite.

PubMed

Balla, Vamsi Krishna; Das, Mitun; Bose, Sreyashree; Ram, G D Janaki; Manna, Indranil

2013-12-01

Laser-engineered net shaping (LENS™), a commercial additive manufacturing process, was used to modify the surfaces of 316 L stainless steel with bioactive hydroxyapatite (HAP). The modified surfaces were characterized in terms of their microstructure, hardness and apatite forming ability. The results showed that with increase in laser energy input from 32 J/mm(2) to 59 J/mm(2) the thickness of the modified surface increased from 222±12 μm to 355±6 μm, while the average surface hardness decreased marginally from 403±18 HV0.3 to 372±8 HV0.3. Microstructural studies showed that the modified surface consisted of austenite dendrites with HAP and some reaction products primarily occurring in the inter-dendritic regions. Finally, the surface-modified 316 L samples immersed in simulated body fluids showed significantly higher apatite precipitation compared to unmodified 316 L samples. © 2013.

CAUSES: On the Role of Surface Energy Budget Errors to the Warm Surface Air Temperature Error Over the Central United States

DOE PAGES

Ma, H. -Y.; Klein, S. A.; Xie, S.; ...

2018-02-27

Many weather forecast and climate models simulate warm surface air temperature (T 2m) biases over midlatitude continents during the summertime, especially over the Great Plains. We present here one of a series of papers from a multimodel intercomparison project (CAUSES: Cloud Above the United States and Errors at the Surface), which aims to evaluate the role of cloud, radiation, and precipitation biases in contributing to the T 2m bias using a short-term hindcast approach during the spring and summer of 2011. Observations are mainly from the Atmospheric Radiation Measurement Southern Great Plains sites. The present study examines the contributions ofmore » surface energy budget errors. All participating models simulate too much net shortwave and longwave fluxes at the surface but with no consistent mean bias sign in turbulent fluxes over the Central United States and Southern Great Plains. Nevertheless, biases in the net shortwave and downward longwave fluxes as well as surface evaporative fraction (EF) are contributors to T 2m bias. Radiation biases are largely affected by cloud simulations, while EF bias is largely affected by soil moisture modulated by seasonal accumulated precipitation and evaporation. An approximate equation based upon the surface energy budget is derived to further quantify the magnitudes of radiation and EF contributions to T 2m bias. Our analysis ascribes that a large EF underestimate is the dominant source of error in all models with a large positive temperature bias, whereas an EF overestimate compensates for an excess of absorbed shortwave radiation in nearly all the models with the smallest temperature bias.« less

CAUSES: On the Role of Surface Energy Budget Errors to the Warm Surface Air Temperature Error Over the Central United States

NASA Astrophysics Data System (ADS)

Ma, H.-Y.; Klein, S. A.; Xie, S.; Zhang, C.; Tang, S.; Tang, Q.; Morcrette, C. J.; Van Weverberg, K.; Petch, J.; Ahlgrimm, M.; Berg, L. K.; Cheruy, F.; Cole, J.; Forbes, R.; Gustafson, W. I.; Huang, M.; Liu, Y.; Merryfield, W.; Qian, Y.; Roehrig, R.; Wang, Y.-C.

2018-03-01

Many weather forecast and climate models simulate warm surface air temperature (T2m) biases over midlatitude continents during the summertime, especially over the Great Plains. We present here one of a series of papers from a multimodel intercomparison project (CAUSES: Cloud Above the United States and Errors at the Surface), which aims to evaluate the role of cloud, radiation, and precipitation biases in contributing to the T2m bias using a short-term hindcast approach during the spring and summer of 2011. Observations are mainly from the Atmospheric Radiation Measurement Southern Great Plains sites. The present study examines the contributions of surface energy budget errors. All participating models simulate too much net shortwave and longwave fluxes at the surface but with no consistent mean bias sign in turbulent fluxes over the Central United States and Southern Great Plains. Nevertheless, biases in the net shortwave and downward longwave fluxes as well as surface evaporative fraction (EF) are contributors to T2m bias. Radiation biases are largely affected by cloud simulations, while EF bias is largely affected by soil moisture modulated by seasonal accumulated precipitation and evaporation. An approximate equation based upon the surface energy budget is derived to further quantify the magnitudes of radiation and EF contributions to T2m bias. Our analysis ascribes that a large EF underestimate is the dominant source of error in all models with a large positive temperature bias, whereas an EF overestimate compensates for an excess of absorbed shortwave radiation in nearly all the models with the smallest temperature bias.

Hydrogenated amorphous silicon coatings may modulate gingival cell response

NASA Astrophysics Data System (ADS)

Mussano, F.; Genova, T.; Laurenti, M.; Munaron, L.; Pirri, C. F.; Rivolo, P.; Carossa, S.; Mandracci, P.

2018-04-01

Silicon-based materials present a high potential for dental implant applications, since silicon has been proven necessary for the correct bone formation in animals and humans. Notably, the addition of silicon is effective to enhance the bioactivity of hydroxyapatite and other biomaterials. The present work aims to expand the knowledge of the role exerted by hydrogen in the biological interaction of silicon-based materials, comparing two hydrogenated amorphous silicon coatings, with different hydrogen content, as means to enhance soft tissue cell adhesion. To accomplish this task, the films were produced by plasma enhanced chemical vapor deposition (PECVD) on titanium substrates and their surface composition and hydrogen content were analyzed by means of X-ray photoelectron spectroscopy (XPS) and Fourier-transform infrared spectrophotometry (FTIR) respectively. The surface energy and roughness were measured through optical contact angle analysis (OCA) and high-resolution mechanical profilometry respectively. Coated surfaces showed a slightly lower roughness, compared to bare titanium samples, regardless of the hydrogen content. The early cell responses of human keratinocytes and fibroblasts were tested on the above mentioned surface modifications, in terms of cell adhesion, viability and morphometrical assessment. Films with lower hydrogen content were endowed with a surface energy comparable to the titanium surfaces. Films with higher hydrogen incorporation displayed a lower surface oxidation and a considerably lower surface energy, compared to the less hydrogenated samples. As regards mean cell area and focal adhesion density, both a-Si coatings influenced fibroblasts, but had no significant effects on keratinocytes. On the contrary, hydrogen-rich films increased manifolds the adhesion and viability of keratinocytes, but not of fibroblasts, suggesting a selective biological effect on these cells.

CAUSES: On the Role of Surface Energy Budget Errors to the Warm Surface Air Temperature Error Over the Central United States

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

Ma, H. -Y.; Klein, S. A.; Xie, S.

Many weather forecast and climate models simulate warm surface air temperature (T 2m) biases over midlatitude continents during the summertime, especially over the Great Plains. We present here one of a series of papers from a multimodel intercomparison project (CAUSES: Cloud Above the United States and Errors at the Surface), which aims to evaluate the role of cloud, radiation, and precipitation biases in contributing to the T 2m bias using a short-term hindcast approach during the spring and summer of 2011. Observations are mainly from the Atmospheric Radiation Measurement Southern Great Plains sites. The present study examines the contributions ofmore » surface energy budget errors. All participating models simulate too much net shortwave and longwave fluxes at the surface but with no consistent mean bias sign in turbulent fluxes over the Central United States and Southern Great Plains. Nevertheless, biases in the net shortwave and downward longwave fluxes as well as surface evaporative fraction (EF) are contributors to T 2m bias. Radiation biases are largely affected by cloud simulations, while EF bias is largely affected by soil moisture modulated by seasonal accumulated precipitation and evaporation. An approximate equation based upon the surface energy budget is derived to further quantify the magnitudes of radiation and EF contributions to T 2m bias. Our analysis ascribes that a large EF underestimate is the dominant source of error in all models with a large positive temperature bias, whereas an EF overestimate compensates for an excess of absorbed shortwave radiation in nearly all the models with the smallest temperature bias.« less

Surface physics-materials science research possibilities on a lunar base

NASA Astrophysics Data System (ADS)

Ignatiev, A.

1990-03-01

The benefits of experimental investigations are discussed in terms of the vacuum environment and low-gravity conditions which can be made possible by a lunar base. The proposed experiments address the interaction of UV and cosmic radiation with the atomic surfaces and bulk properties of materials, the study of microclusters, and the development of epitaxial films in a lunar environment. The interaction of low- and high-energy charged particles and radiation with materials can potentially be studied to analyze the use of the materials in space.

Nematic superconductivity in CuxBi2Se3 : Surface Andreev bound states

NASA Astrophysics Data System (ADS)

Hao, Lei; Ting, C. S.

2017-10-01

We study theoretically the topological surface states (TSSs) and the possible surface Andreev bound states (SABSs) of CuxBi2Se3 , which is known to be a topological insulator at x =0 . The superconductivity (SC) pairing of this compound is assumed to have broken spin-rotation symmetry, similar to that of the A-phase of 3He as suggested by recent nuclear-magnetic resonance experiments. For both spheroidal and corrugated cylindrical Fermi surfaces with the hexagonal warping terms, we show that the bulk SC gap is rather anisotropic; the minimum of the gap is negligibly small as compared to the maximum of the gap. This would make the fully gapped pairing effectively nodal. For a clean system, our results indicate the bulk of this compound to be a topological superconductor with the SABSs appearing inside the bulk SC gap. The zero-energy SABSs, which are Majorana fermions, together with the TSSs not gapped by the pairing, produce a zero-energy peak in the surface density of states (SDOS). The SABSs are expected to be stable against short-range nonmagnetic impurities, and the local SDOS is calculated around a nonmagnetic impurity. The relevance of our results to experiments is discussed.

Vibrational energy levels for CH4 from an ab initio potential

NASA Technical Reports Server (NTRS)

Schwenke, D. W.; Partridge, H.

2001-01-01

Many areas of astronomy and astrophysics require an accurate high temperature spectrum of methane (CH4). The goal of the present research is to determine an accurate ab initio potential energy surface (PES) for CH4. As a first step towards this goal, we have determined a PES including up to octic terms. We compare our results with experiment and to a PES based on a quartic expansion. Our octic PES gives good agreement with experiment for all levels, while the quartic PES only for the lower levels.

Optical properties of Sulfur doped InP single crystals

NASA Astrophysics Data System (ADS)

El-Nahass, M. M.; Youssef, S. B.; Ali, H. A. M.

2014-05-01

Optical properties of InP:S single crystals were investigated using spectrophotometric measurements in the spectral range of 200-2500 nm. The absorption coefficient and refractive index were calculated. It was found that InP:S crystals exhibit allowed and forbidden direct transitions with energy gaps of 1.578 and 1.528 eV, respectively. Analysis of the refractive index in the normal dispersion region was discussed in terms of the single oscillator model. Some optical dispersion parameters namely: the dispersion energy (Ed), single oscillator energy (Eo), high frequency dielectric constant (ɛ∞), and lattice dielectric constant (ɛL) were determined. The volume and the surface energy loss functions (VELF & SELF) were estimated. Also, the real and imaginary parts of the complex conductivity were calculated.

Spectroscopy of reflection-asymmetric nuclei with relativistic energy density functionals

NASA Astrophysics Data System (ADS)

Xia, S. Y.; Tao, H.; Lu, Y.; Li, Z. P.; Nikšić, T.; Vretenar, D.

2017-11-01

Quadrupole and octupole deformation energy surfaces, low-energy excitation spectra, and transition rates in 14 isotopic chains: Xe, Ba, Ce, Nd, Sm, Gd, Rn, Ra, Th, U, Pu, Cm, Cf, and Fm, are systematically analyzed using a theoretical framework based on a quadrupole-octupole collective Hamiltonian (QOCH), with parameters determined by constrained reflection-asymmetric and axially symmetric relativistic mean-field calculations. The microscopic QOCH model based on the PC-PK1 energy density functional and δ -interaction pairing is shown to accurately describe the empirical trend of low-energy quadrupole and octupole collective states, and predicted spectroscopic properties are consistent with recent microscopic calculations based on both relativistic and nonrelativistic energy density functionals. Low-energy negative-parity bands, average octupole deformations, and transition rates show evidence for octupole collectivity in both mass regions, for which a microscopic mechanism is discussed in terms of evolution of single-nucleon orbitals with deformation.

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.

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.

Geometrical aspects of the frustration in the cubic phases of lyotropic liquid crystals.

PubMed Central

Anderson, D M; Gruner, S M; Leibler, S

1988-01-01

Bicontinuous cubic phases, composed of bilayers arranged in the geometries of periodic minimal surfaces, are found in a variety of different lipid/water systems. It has been suggested recently that these cubic structures arrive as the result of competition between two free-energy terms: the curvature energy of each monolayer and the stretching energy of the lipid chains. This scenario, closely analogous to the one that explains the origin of the hexagonal phases, is investigated here by means of simple geometrical calculations. It is first assumed that the lipid bilayer is of constant thickness and the distribution of the (local) mean curvature of the phospholipid-water interfaces is calculated. Then, assuming the mean curvature of these interfaces is constant, the distribution of the bilayer's thickness is calculated. Both calculations quantify the fact that the two energy terms are frustrated and cannot be satisfied simultaneously. However, the amount of the frustration can be smaller for the cubic phase than for the lamellar and hexagonal structures. Therefore, this phase can appear in the phase diagram between the other two, as observed in many recent experiments. PMID:3399497

Modelling gas dynamics in 1D ducts with abrupt area change

NASA Astrophysics Data System (ADS)

Menina, R.; Saurel, R.; Zereg, M.; Houas, L.

2011-09-01

Most gas dynamic computations in industrial ducts are done in one dimension with cross-section-averaged Euler equations. This poses a fundamental difficulty as soon as geometrical discontinuities are present. The momentum equation contains a non-conservative term involving a surface pressure integral, responsible for momentum loss. Definition of this integral is very difficult from a mathematical standpoint as the flow may contain other discontinuities (shocks, contact discontinuities). From a physical standpoint, geometrical discontinuities induce multidimensional vortices that modify the surface pressure integral. In the present paper, an improved 1D flow model is proposed. An extra energy (or entropy) equation is added to the Euler equations expressing the energy and turbulent pressure stored in the vortices generated by the abrupt area variation. The turbulent energy created by the flow-area change interaction is determined by a specific estimate of the surface pressure integral. Model's predictions are compared with 2D-averaged results from numerical solution of the Euler equations. Comparison with shock tube experiments is also presented. The new 1D-averaged model improves the conventional cross-section-averaged Euler equations and is able to reproduce the main flow features.

Field-emission from parabolic tips: Current distributions, the net current, and effective emission area

NASA Astrophysics Data System (ADS)

Biswas, Debabrata

2018-04-01

Field emission from nano-structured emitters primarily takes place from the tips. Using recent results on the variation of the enhancement factor around the apex [Biswas et al., Ultramicroscopy 185, 1-4 (2018)], analytical expressions for the surface distribution of net emitted electrons, as well as the total and normal energy distributions are derived in terms of the apex radius Ra and the local electric field at the apex Ea. Formulae for the net emitted current and effective emission area in terms of these quantities are also obtained.

Triad Resonance in the Gravity-Acoustic Family

NASA Astrophysics Data System (ADS)

Kadri, U.

2015-12-01

Resonance interactions of waves play a prominent role in energy share among the different wave types involved. Such interactions may significantly contribute, among others, to the evolution of the ocean energy spectrum by exchanging energy between surface-gravity waves; surface and internal gravity waves; or even surface and compression-type waves, that can transfer energy from the upper ocean through the whole water column reaching down to the seafloor. A resonant triad occurs among a triplet of waves, usually involving interaction of nonlinear terms of second order perturbed equations. Until recently, it has been believed that in a homogeneous fluid a resonant triad is possible only when tension forces are included, or at the limit of a shallow water, and that when the compressibility of water is considered, no resonant triads can occur within the family of gravity-acoustic waves. However, more recently it has been proved that, under some circumstances, resonant triads comprising two opposing surface-gravity waves of similar periods (though not identical) and a much longer acoustic-gravity wave, of almost double the frequency, exist [Kadri and Stiassnie 2013, J. Fluid Mech.735 R6]. Here, I report on a new resonant triad involving a gravity wave and two acoustic waves of almost double the length. Interestingly, the two acoustic waves propagate in the same direction with similar wavelengths, that are almost double of that of the gravity wave. The evolution of the wave triad amplitudes is periodic and it is derived analytically, in terms of Jacobian elliptic functions and elliptic integrals. The physical importance of this type of triad interactions is the modulation of pertinent acoustic signals, leading to inaccurate signal perceptions. Enclosed figure: presents an example spatio-temporal evolution of the wave triad amplitudes. The gravity wave (top) remains almost unaltered, while the envelope slowly displaces to the left. However, the prescribed acoustic envelope (middle) travels relatively fast to the right minimising the interaction time. Consequently, the resultant acoustic wave envelope (bottom) might be significantly smaller. As the two acoustic beams concurrently move away from the gravity wave, with disparate group velocities, the resonant interaction gradually vanishes.

Aerosol contribution to the rapid warming of near-term climate under RCP 2.6

NASA Astrophysics Data System (ADS)

Chalmers, N.; Highwood, E. J.; Hawkins, E.; Sutton, R.; Wilcox, L. J.

2012-09-01

The importance of aerosol emissions for near term climate projections is investigated by analysing simulations with the HadGEM2-ES model under two different emissions scenarios: RCP2.6 and RCP4.5. It is shown that the near term warming projected under RCP2.6 is greater than under RCP4.5, even though the greenhouse gas forcing is lower. Rapid and substantial reductions in sulphate aerosol emissions due to a reduction of coal burning in RCP2.6 lead to a reduction in the negative shortwave forcing due to aerosol direct and indirect effects. Indirect effects play an important role over the northern hemisphere oceans, especially the subtropical northeastern Pacific where an anomaly of 5-10 Wm-2 develops. The pattern of surface temperature change is consistent with the expected response to this surface radiation anomaly, whilst also exhibiting features that reflect redistribution of energy, and feedbacks, within the climate system. These results demonstrate the importance of aerosol emissions as a key source of uncertainty in near term projections of global and regional climate.

Denaturation of RNA secondary and tertiary structure by urea: simple unfolded state models and free energy parameters account for measured m-values

PubMed Central

Lambert, Dominic; Draper, David E.

2012-01-01

To investigate the mechanism by which urea destabilizes RNA structure, urea-induced unfolding of four different RNA secondary and tertiary structures was quantified in terms of an m-value, the rate at which the free energy of unfolding changes with urea molality. From literature data and our osmometric study of a backbone analog, we derived average interaction potentials (per Å2 of solvent accessible surface) between urea and three kinds of RNA surfaces: phosphate, ribose, and base. Estimates of the increases in solvent accessible surface areas upon RNA denaturation were based on a simple model of unfolded RNA as a combination of helical and single strand segments. These estimates, combined with the three interaction potentials and a term to account for urea interactions with released ions, yield calculated m-values in good agreement with experimental values (200 mm monovalent salt). Agreement was obtained only if single-stranded RNAs were modeled in a highly stacked, A form conformation. The primary driving force for urea induced denaturation is the strong interaction of urea with the large surface areas of bases that become exposed upon denaturation of either RNA secondary or tertiary structure, though urea interactions with backbone and released ions may account for up to a third of the m-value. Urea m-values for all four RNA are salt-dependent, which we attribute to an increased extension (or decreased charge density) of unfolded RNAs with increased urea concentration. The sensitivity of the urea m-value to base surface exposure makes it a potentially useful probe of the conformations of RNA unfolded states. PMID:23088364

Energy consumption in terms of shear stress for two types of membrane bioreactors used for municipal wastewater treatment processes

NASA Astrophysics Data System (ADS)

Ratkovich, Nicolas; Bentzen, Thomas R.; Rasmussen, Michael R.

2012-10-01

Two types of submerged membrane bioreactors (MBR): hollow fiber (HF) and hollow sheet (HS), have been studied and compared in terms of energy consumption and average shear stress over the membrane wall. The analysis of energy consumption was made using the correlation to determine the blower power and the blower power demand per unit of permeate volume. Results showed that for the system geometries considered, in terms the of the blower power, the HF MBR requires less power compared to HS MBR. However, in terms of blower power per unit of permeate volume, the HS MBR requires less energy. The analysis of shear stress over the membrane surface was made using computational fluid dynamics (CFD) modelling. Experimental measurements for the HF MBR were compared with the CFD model and an error less that 8% was obtained. For the HS MBR, experimental measurements of velocity profiles were made and an error of 11% was found. This work uses an empirical relationship to determine the shear stress based on the ratio of aeration blower power to tank volume. This relationship is used in bubble column reactors and it is extrapolate to determine shear stress on MBR systems. This relationship proved to be overestimated by 28% compared to experimental measurements and CFD results. Therefore, a corrective factor is included in the relationship in order to account for the membrane placed inside the bioreactor.

Pressure Dependence of Insulator-Insulator Contact Charging

NASA Technical Reports Server (NTRS)

Hogue, Michael D.

2005-01-01

The mechanism of insulator-insulator triboelectric (contact) charging is being studied by the Electrostatics and Surface Physics Laboratory at KSC. The hypothesis that surface ion exchange is the primary mechanism is being tested experimentally. A two-phase model based on a small partial pressure of singly charged ions in an ambient ideal gas in equilibrium with a submonolayer adsorbed film will provide predictions about charging as a function Of ion mass, pressure, temperature, and surface adsorption energy. Interactions between ions will be considered in terms of coulombic and screened potential energies. This work is yielding better understanding of the triboelectrification of insulators, which is an important problem in. space exploration technology. The work is also relevant to important industrial processes such as xerography and the application of paints and coatings. Determining a better understanding of the fundamental mechanism of insulator-insulator triboelectrification will hopefully lead to better means of eliminating or at least mitigating its hazards and enhancing its useful applications.

Long-term operation of surface high-harmonic generation from relativistic oscillating mirrors using a spooling tape

DOE PAGES

Bierbach, Jana; Yeung, Mark; Eckner, Erich; ...

2015-05-01

Surface high-harmonic generation in the relativistic regime is demonstrated as a source of extreme ultra-violet (XUV) pulses with extended operation time. Relativistic high-harmonic generation is driven by a frequency-doubled high-power Ti:Sapphire laser focused to a peak intensity of 3·1019 W/cm2 onto spooling tapes. We demonstrate continuous operation over up to one hour runtime at a repetition rate of 1 Hz. Harmonic spectra ranging from 20 eV to 70 eV (62 nm to 18 nm) were consecutively recorded by an XUV spectrometer. An average XUV pulse energy in the µJ range is measured. With the presented setup, relativistic surface high-harmonic generationmore » becomes a powerful source of coherent XUV pulses that might enable applications in, e.g. attosecond laser physics and the seeding of free-electron lasers, when the laser issues causing 80-% pulse energy fluctuations are overcome.« less

Self-generated surface magnetic fields inhibit laser-driven sheath acceleration of high-energy protons.

PubMed

Nakatsutsumi, M; Sentoku, Y; Korzhimanov, A; Chen, S N; Buffechoux, S; Kon, A; Atherton, B; Audebert, P; Geissel, M; Hurd, L; Kimmel, M; Rambo, P; Schollmeier, M; Schwarz, J; Starodubtsev, M; Gremillet, L; Kodama, R; Fuchs, J

2018-01-18

High-intensity lasers interacting with solid foils produce copious numbers of relativistic electrons, which in turn create strong sheath electric fields around the target. The proton beams accelerated in such fields have remarkable properties, enabling ultrafast radiography of plasma phenomena or isochoric heating of dense materials. In view of longer-term multidisciplinary purposes (e.g., spallation neutron sources or cancer therapy), the current challenge is to achieve proton energies well in excess of 100 MeV, which is commonly thought to be possible by raising the on-target laser intensity. Here we present experimental and numerical results demonstrating that magnetostatic fields self-generated on the target surface may pose a fundamental limit to sheath-driven ion acceleration for high enough laser intensities. Those fields can be strong enough (~10 5  T at laser intensities ~10 21  W cm -2 ) to magnetize the sheath electrons and deflect protons off the accelerating region, hence degrading the maximum energy the latter can acquire.

Synthesis of mono-dispersed nanofluids using solution plasma

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

Heo, Yong Kang, E-mail: yk@rd.numse.nagoya-u.ac.jp; Bratescu, Maria Antoaneta, E-mail: maria@rd.numse.nagoya-u.ac.jp; Knowledge Hub Aichi, Yakusa-cho, Nagakute-ku, Toyota

2014-07-14

Small-sized and well-dispersed gold nanoparticles (NPs) for nanofluidics have been synthesized by electrical discharge in liquid environment using termed solution plasma processing (SPP). Electrons and the hydrogen radicals are reducing the gold ions to the neutral form in plasma gas phase and liquid phase, respectively. The gold NPs have the smallest diameter of 4.9 nm when the solution temperature was kept at 20 °C. Nucleation and growth theory describe the evolution of the NP diameter right after the reduction reaction in function of the system temperature, NP surface energy, dispersion energy barrier, and nucleation rate. Negative charges on the NPs surface duringmore » and after SPP generate repulsive forces among the NPs avoiding their agglomeration in solution. Increasing the average energy in the SPP determines a decrease of the zeta potential and an increase of the NPs diameter. An important enhancement of the thermal conductivity of 9.4% was measured for the synthesized nanofluids containing NPs with the smallest size.« less

Self-generated surface magnetic fields inhibit laser-driven sheath acceleration of high-energy protons

DOE PAGES

Nakatsutsumi, M.; Sentoku, Y.; Korzhimanov, A.; ...

2018-01-18

High-intensity lasers interacting with solid foils produce copious numbers of relativistic electrons, which in turn create strong sheath electric fields around the target. The proton beams accelerated in such fields have remarkable properties, enabling ultrafast radiography of plasma phenomena or isochoric heating of dense materials. In view of longer-term multidisciplinary purposes (e.g., spallation neutron sources or cancer therapy), the current challenge is to achieve proton energies well in excess of 100 MeV, which is commonly thought to be possible by raising the on-target laser intensity. Here we present experimental and numerical results demonstrating that magnetostatic fields self-generated on the targetmore » surface may pose a fundamental limit to sheath-driven ion acceleration for high enough laser intensities. Those fields can be strong enough (~10 5 T at laser intensities ~10 21 W cm –2) to magnetize the sheath electrons and deflect protons off the accelerating region, hence degrading the maximum energy the latter can acquire.« less

Self-generated surface magnetic fields inhibit laser-driven sheath acceleration of high-energy protons

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

Nakatsutsumi, M.; Sentoku, Y.; Korzhimanov, A.

High-intensity lasers interacting with solid foils produce copious numbers of relativistic electrons, which in turn create strong sheath electric fields around the target. The proton beams accelerated in such fields have remarkable properties, enabling ultrafast radiography of plasma phenomena or isochoric heating of dense materials. In view of longer-term multidisciplinary purposes (e.g., spallation neutron sources or cancer therapy), the current challenge is to achieve proton energies well in excess of 100 MeV, which is commonly thought to be possible by raising the on-target laser intensity. Here we present experimental and numerical results demonstrating that magnetostatic fields self-generated on the targetmore » surface may pose a fundamental limit to sheath-driven ion acceleration for high enough laser intensities. Those fields can be strong enough (~10 5 T at laser intensities ~10 21 W cm –2) to magnetize the sheath electrons and deflect protons off the accelerating region, hence degrading the maximum energy the latter can acquire.« less

Cooperative binding of drugs on human serum albumin

NASA Astrophysics Data System (ADS)

Varela, L. M.; Pérez-Rodríguez, M.; García, M.

In order to explain the adsorption isotherms of the amphiphilic penicillins nafcillin and cloxacillin onto human serum albumin (HSA), a cooperative multilayer adsorption model is introduced, combining the Brunauer-Emmet-Teller (BET) adsorption isotherm with an amphiphilic ionic adsorbate, whose chemical potential is derived from Guggenheim's theory. The non-cooperative model has been previously proved to qualitatively predict the measured adsorption maxima of these drugs [Varela, L. M., García, M., Pérez-Rodríguez, M., Taboada, P., Ruso, J. M., and Mosquera, V., 2001, J. chem. Phys., 114, 7682]. The surface interactions among adsorbed drug molecules are modelled in a mean-field fashion, so the chemical potential of the adsorbate is assumed to include a term proportional to the surface coverage, the constant of proportionality being the lateral interaction energy between bound molecules. The interaction energies obtained from the empirical binding isotherms are of the order of tenths of the thermal energy, therefore suggesting the principal role of van der Waals forces in the binding process.

Field theoretic approach to roughness corrections

NASA Astrophysics Data System (ADS)

Wu, Hua Yao; Schaden, Martin

2012-02-01

We develop a systematic field theoretic description of roughness corrections to the Casimir free energy of a massless scalar field in the presence of parallel plates with mean separation a. Roughness is modeled by specifying a generating functional for correlation functions of the height profile. The two-point correlation function being characterized by its variance, σ2, and correlation length, ℓ. We obtain the partition function of a massless scalar quantum field interacting with the height profile of the surface via a δ-function potential. The partition function is given by a holographic reduction of this model to three coupled scalar fields on a two-dimensional plane. The original three-dimensional space with a flat parallel plate at a distance a from the rough plate is encoded in the nonlocal propagators of the surface fields on its boundary. Feynman rules for this equivalent 2+1-dimensional model are derived and its counterterms constructed. The two-loop contribution to the free energy of this model gives the leading roughness correction. The effective separation, aeff, to a rough plate is measured to a plane that is displaced a distance ρ∝σ2/ℓ from the mean of its profile. This definition of the separation eliminates corrections to the free energy of order 1/a4 and results in unitary scattering matrices. We obtain an effective low-energy model in the limit ℓ≪a. It determines the scattering matrix and equivalent planar scattering surface of a very rough plate in terms of the single length scale ρ. The Casimir force on a rough plate is found to always weaken with decreasing correlation length ℓ. The two-loop approximation to the free energy interpolates between the free energy of the effective low-energy model and that of the proximity force approximation - the force on a very rough plate with σ≳0.5ℓ being weaker than on a planar Dirichlet surface at any separation.

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

PubMed

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

2010-07-01

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

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.

Theoretical Study of the Jahn-Teller effect in CH3CN+ (X2E) and CD3CN+ (X2E): multimode spin-vibronic energy level calculations.

PubMed

Zhang, Shiyang; Mo, Yuxiang

2009-10-15

The spin-vibronic energy levels for CH(3)CN(+)(X(2)E) and CD(3)CN(+)(X(2)E) have been calculated using a diabatic model including multimode vibronic couplings and spin-orbit interaction without adjusting any parameter. The diabatic potential energy surfaces are represented by the Taylor expansions including linear, quadratic and bilinear vibronic coupling terms. The normal coordinates used in the Taylor expansion were expressed by the mass-weighted Cartesian coordinates. The adiabatic potential energy surfaces for CH(3)CN(+) and CD(3)CN(+) were calculated at the level of CASPT2/cc-pvtz, and the spin-orbit coupling constant was calculated at the level of MRCI/CAS/cc-pvtz. The spin-orbit energy splittings for the ground vibrational states of CH(3)CN(+)(X(2)E) and CD(3)CN(+)(X(2)E) are 20 and 16 cm(-1), respectively, which are resulted from the quenching of the spin-orbit coupling strength of 51 cm(-1). The calculated spin-vibronic levels are in good agreement with the experimental data. The calculation results show that the Jahn-Teller effects in CH(3)CN(+)(X(2)E) and CD(3)CN(+)(X(2)E) are essential to understand their spin-vibronic energy structure.

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

Saperstein, E. E., E-mail: saper@mbslab.kiae.ru; Tolokonnikov, S. V.

Recent results obtained on the basis of the self-consistent theory of finite Fermi systems by employing the energy density functional proposed by Fayans and his coauthors are surveyed. These results are compared with the predictions of Skyrme–Hartree–Fock theory involving several popular versions of the Skyrme energy density functional. Spherical nuclei are predominantly considered. The charge radii of even and odd nuclei and features of low-lying 2{sup +} excitations in semimagic nuclei are discussed briefly. The single-particle energies ofmagic nuclei are examined inmore detail with allowance for corrections to mean-field theory that are induced by particle coupling to low-lying collective surfacemore » excitations (phonons). The importance of taking into account, in this problem, nonpole (tadpole) diagrams, which are usually disregarded, is emphasized. The spectroscopic factors of magic and semimagic nuclei are also considered. In this problem, only the surface term stemming from the energy dependence induced in the mass operator by the exchange of surface phonons is usually taken into account. The volume contribution associated with the energy dependence initially present in the mass operator within the self-consistent theory of finite Fermi systems because of the exchange of high-lying particle–hole excitations is also included in the spectroscopic factor. The results of the first studies that employed the Fayans energy density functional for deformed nuclei are also presented.« less

Comparison and uncertainty evaluation of different calibration protocols and ionization chambers for low-energy surface brachytherapy dosimetry

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

Candela-Juan, C., E-mail: ccanjuan@gmail.com; Vijande, J.; García-Martínez, T.

2015-08-15

Purpose: A surface electronic brachytherapy (EBT) device is in fact an x-ray source collimated with specific applicators. Low-energy (<100 kVp) x-ray beam dosimetry faces several challenges that need to be addressed. A number of calibration protocols have been published for x-ray beam dosimetry. The media in which measurements are performed are the fundamental difference between them. The aim of this study was to evaluate the surface dose rate of a low-energy x-ray source with small field applicators using different calibration standards and different small-volume ionization chambers, comparing the values and uncertainties of each methodology. Methods: The surface dose rate ofmore » the EBT unit Esteya (Elekta Brachytherapy, The Netherlands), a 69.5 kVp x-ray source with applicators of 10, 15, 20, 25, and 30 mm diameter, was evaluated using the AAPM TG-61 (based on air kerma) and International Atomic Energy Agency (IAEA) TRS-398 (based on absorbed dose to water) dosimetry protocols for low-energy photon beams. A plane parallel T34013 ionization chamber (PTW Freiburg, Germany) calibrated in terms of both absorbed dose to water and air kerma was used to compare the two dosimetry protocols. Another PTW chamber of the same model was used to evaluate the reproducibility between these chambers. Measurements were also performed with two different Exradin A20 (Standard Imaging, Inc., Middleton, WI) chambers calibrated in terms of air kerma. Results: Differences between surface dose rates measured in air and in water using the T34013 chamber range from 1.6% to 3.3%. No field size dependence has been observed. Differences are below 3.7% when measurements with the A20 and the T34013 chambers calibrated in air are compared. Estimated uncertainty (with coverage factor k = 1) for the T34013 chamber calibrated in water is 2.2%–2.4%, whereas it increases to 2.5% and 2.7% for the A20 and T34013 chambers calibrated in air, respectively. The output factors, measured with the PTW chambers, differ by less than 1.1% for any applicator size when compared to the output factors that were measured with the A20 chamber. Conclusions: Measurements using both dosimetric protocols are consistent, once the overall uncertainties are considered. There is also consistency between measurements performed with both chambers calibrated in air. Both the T34013 and A20 chambers have negligible stem effect. Any x-ray surface brachytherapy system, including Esteya, can be characterized using either one of these calibration protocols and ionization chambers. Having less correction factors, lower uncertainty, and based on measurements, performed in closer to clinical conditions, the TRS-398 protocol seems to be the preferred option.« less

A Key Major Guideline for Engineering Bioactive Multicomponent Nanofunctionalization for Biomedicine and Other Applications: Fundamental Models Confirmed by Both Direct and Indirect Evidence

PubMed Central

Scherrieble, Andreas; Bahrizadeh, Shiva; Avareh Sadrabadi, Fatemeh; Hedayat, Laleh

2017-01-01

This paper deals with the engineering multicomponent nanofunctionalization process considering fundamental physicochemical features of nanostructures such as surface energy, chemical bonds, and electrostatic interactions. It is pursued by modeling the surface nanopatterning and evaluating the proposed technique and the models. To this end, the effects of surface modifications of nanoclay on surface interactions, orientations, and final features of TiO2/Mt nanocolloidal textiles functionalization have been investigated. Various properties of cross-linkable polysiloxanes (XPs) treated samples as well as untreated samples with XPs have been compared to one another. The complete series of samples have been examined in terms of bioactivity and some physical properties, given to provide indirect evidence on the surface nanopatterning. The results disclosed a key role of the selected factors on the final features of treated surfaces. The effects have been thoroughly explained and modeled according to the fundamental physicochemical features. The developed models and associated hypotheses interestingly demonstrated a full agreement with all measured properties and were appreciably confirmed by FESEM evidence (direct evidence). Accordingly, a guideline has been developed to facilitate engineering and optimizing the pre-, main, and post-multicomponent nanofunctionalization procedures in terms of fundamental features of nanostructures and substrates for biomedical applications and other approaches. PMID:29333437

Assessing the effects of the Great Eastern China urbanization on the East Asian summer monsoon by coupling an urban canopy model with a Regional Climate Model

NASA Astrophysics Data System (ADS)

Liu, Z.; Xue, Y.; Liu, S.; Oleson, K. W.

2012-12-01

The urbanization causes one of the most significant land cover changes. Especially over the eastern China from Beijing to Shanghai, the great urbanization occurs during the past half century.It modifies the physical characteristics of land surface, including land surface albedo, surface roughness length and aerodynamicresistanceand thermodynamic conduction over land. All of these play very important role in regional climate change. Afteremploying several WRF/Urban models to tests land use and land cover change(LUCC) caused by urbanization in East Asia, we decided to introducea urban canopy submodule,the Community Land surface Model urban scheme(CLMU)to the WRF and coupled with the WRF-SSiB3 regional climate model. The CLMU and SSIB share the similar principal to treat the surface energy and water balances and aerodynamic resistance between land and atmosphere. In the urban module, the energy balances on the five surface conditions are considered separately: building roof, sun side building wall, shade side building wall, pervious land surface and impervious road. The surface turbulence calculation is based on Monin-Obukhov similarity theory. We have made further improvements for the urban module. Over each surface condition, a method to calculate sky view factor (SVF) is developed based on the physically process while most urban models simply provide an empirical value for SVF. Our approach along with other improvement in short and long wave radiation transfer improves the accuracy of long-wave and shortwave radiation processing over urban surface. The force-restore approximation is employed to calculate the temperature of each outer surfaces of building. The inner side temperature is used as the restore term and was assigned as a tuning constant. Based on the nature of the force-restore method and our tests, we decide to employ the air mean temperature of last 72 hours as a restore term, which substantially improve the surface energy balance. We evaluate the ability of the newly coupled model by two runs: one without and one with the urban canopy module. The coupled model is integrated from March through September, covering a summer monsoon season. The preliminary results show more significant urban heat island (UHI) effect over urban areas with the urban canopy model. The existence of the UHIs enhances the convection in lower atmosphere, affects the water vapor transportation and precipitation of the surrounding area, consistent with the phenomena that occur in urban areas. We further test the effect of urbanization on the monsoon by introducing two maps, one with and one without urbanization and the effect of the urbanization on the monsoon evolution and low level circulation will be discussed in the presentation.

Probing Contaminant Transport to and from Clay Surfaces in Organic Solvents and Water Using Solution Calorimetry.

PubMed

Pourmohammadbagher, Amin; Shaw, John M

2015-09-15

Clays, in tailings, are a significant ongoing environmental concern in the mining and oilsands production industries, and clay rehabilitation following contamination poses challenges episodically. Understanding the fundamentals of clay behavior can lead to better environmental impact mitigation strategies. Systematic calorimetric measurements are shown to provide a framework for parsing the synergistic and antagonistic impacts of trace (i.e., parts per million level) components on the surface compositions of clays. The enthalpy of solution of as-received and "contaminated" clays, in as-received and "contaminated" organic solvents and water, at 60 °C and atmospheric pressure, provides important illustrative examples. Clay contamination included pre-saturation of clays with water and organic liquids. Solvent contamination included the addition of trace water to organic solvents and trace organic liquids to water. Enthalpy of solution outcomes are interpreted using a quantitative mass and energy balance modeling framework that isolates terms for solvent and trace contaminant sorption/desorption and surface energy effects. Underlying surface energies are shown to dominate the energetics of the solvent-clay interaction, and organic liquids as solvents or as trace contaminants are shown to displace water from as-received clay surfaces. This approach can be readily extended to include pH, salts, or other effects and is expected to provide mechanistic and quantitative insights underlying the stability of clays in tailings ponds and the behaviors of clays in diverse industrial and natural environments.

Self-organized porphyrin nanomaterials for solar energy harvesting

NASA Astrophysics Data System (ADS)

Radivojevic, Ivana

New concepts in the design and function of organic dyes as sensitizers for solar energy harvesting are needed. Commercial viability constrains these designs: (a) cost effective synthesis, (b) long-term stability, and (c) an important goal is to reduce the environmental impact of the product at the end of its life cycle. Simple porphyrinoid dyes meet these constraints, but new modes of incorporation into devices are needed to increase the efficiency of charge separation that drives any photonic device designed to harvest light. In this thesis, we will show how complex material architectures on surfaces need not to be the result of complex molecular structures or strong intermolecular forces that form in solution and deposit intact onto surfaces. Varying environmental conditions we can dictate morphology of self-organized structures on surfaces. These studies provide further insights into the design principles, processing, and extent of electron and energy transfer in supramolecular porphyrin materials. We are also developing a new strategy to couple porphyrinoid dyes to oxide surfaces using hafnium and zirconium metalloporphyrins and metallophthalocyanines.The mode of dye attachment to oxide surfaces is a key parameter for the construction of efficient dye sensitized solar cells. Porphyrinoid dyes containing oxophylic group (IV) metal ions that protrude from on face of the macrocycle allow connections directly to oxide surfaces, wherein the metal ion serves as the conduit. Since the charge transport efficiency is mediated by appropriate matching of molecular HOMO-LUMO gaps to semiconductor band gaps, we will show characterized solution phase ground and excited redox potentials of these dyes, and also photophysical properties of dye excited state using transient absorbance spectroscopy.

Mapping land water and energy balance relations through conditional sampling of remote sensing estimates of atmospheric forcing and surface states

NASA Astrophysics Data System (ADS)

Farhadi, Leila; Entekhabi, Dara; Salvucci, Guido

2016-04-01

In this study, we develop and apply a mapping estimation capability for key unknown parameters that link the surface water and energy balance equations. The method is applied to the Gourma region in West Africa. The accuracy of the estimation method at point scale was previously examined using flux tower data. In this study, the capability is scaled to be applicable with remotely sensed data products and hence allow mapping. Parameters of the system are estimated through a process that links atmospheric forcing (precipitation and incident radiation), surface states, and unknown parameters. Based on conditional averaging of land surface temperature and moisture states, respectively, a single objective function is posed that measures moisture and temperature-dependent errors solely in terms of observed forcings and surface states. This objective function is minimized with respect to parameters to identify evapotranspiration and drainage models and estimate water and energy balance flux components. The uncertainty of the estimated parameters (and associated statistical confidence limits) is obtained through the inverse of Hessian of the objective function, which is an approximation of the covariance matrix. This calibration-free method is applied to the mesoscale region of Gourma in West Africa using multiplatform remote sensing data. The retrievals are verified against tower-flux field site data and physiographic characteristics of the region. The focus is to find the functional form of the evaporative fraction dependence on soil moisture, a key closure function for surface and subsurface heat and moisture dynamics, using remote sensing data.

Long-term effects of clear cutting and intensive biomass harvesting on the nitrogen leaching to groundwater in the boreal forest environment

NASA Astrophysics Data System (ADS)

Kubin, Eero

2013-04-01

Clear-cutting and site preparation cause the greatest changes in site conditions and to the environment. The oldest research carried out within the boreal coniferous forest zone on the leaching of nutrients into watercourses was conducted in Sweden in the early 1970s. Also in Finland, the effect of clear-cutting and site preparation on the quality of surface runoff has been monitored since 1974 and into the groundwater, after waste wood harvesting, since 1986. Recently intensive biomass harvest has been rapidly increasing and nowadays about seven percent of the total consumption of energy in Finland comes from forest energy. The consumption derived from wood-based fuels is as much as 23 per cent of the total energy. Thus study and understanding forest ecosystems function is nowadays facing new challenges, especially when harvested forest energy, especially stumps, course disturbances and more water penetrating into the soil and groundwater in addition to other ecosystem changes. According the long term-monitoring results nitrate nitrogen seems to be the foremost nutrient leached into the groundwater as a consequence of forestry operations. The effects of clear-cutting on nitrate nitrogen leaching and concentrations in surface water have been shown to last only a few years, but the long-term property of increasing groundwater concentrations, have persisted 25 years which has not reported earlier from other sites. Clear-cutting increases the input of precipitation, but in northern areas this cannot be the main reason for the higher values. The greater part of the increased concentrations is due to the decomposition of cutting waste and humus. This is interesting in relation to intensive biomass harvesting. The availability and the quality of water are strongly influenced by forests. The relationship between forests and water is therefore a critical issue that must be accorded high priority also when developing forest biomass harvesting for energy. To develop best forest management practices to protect water quality is becoming more and more important. Forests are stabilizing soils and protecting watersheds. In the conference the long-term effects of different regeneration cuttings and biomass harvesting to the ground water will be discussed with special attention to the needs of understanding the great value of catchment base monitoring.

Extended Analysis of the Spectrum and Term System of Be III

NASA Astrophysics Data System (ADS)

Jupén, C.; Meigs, A.; von Hellermann, M.; Morsi, H. W.; Beringer, M.; Mannervik, S.; Martinson, I.

We report an extended and partly revised analysis of doubly ionized beryllium, Be III. Spectra of Be were recorded at the JET fusion facility where beryllium was used as surface material in the divertor. Observations of the divertor plasma have revealed many previously unknown Be lines, of which 28 (in the range 2100-5300 Å) have been classified as Be III transitions. We have also reanalyzed beam-foil spectra of Be (1900-5500 Å), recorded during a study of inner-shell excited levels in Be II. This yielded 7 additional Be III lines. These data, together with 32 previously known lines now represent an observed term system comprising 46 levels, with relative energy value uncertainties of around 1 cm-1. The ionization energy of 1s2 1S has been determined to 1,241,243.5 ± 14 cm-1 with an estimated Lamb shift of -43 ± 14 cm-1. A complete description of the term scheme deduced from polarization and Ritz formulae is presented.

Quaternary geomorphology and modern coastal development in response to an inherent geologic framework: An example from Charleston, South Carolina

USGS Publications Warehouse

Harris, M.S.; Gayes, P.T.; Kindinger, J.L.; Flocks, J.G.; Krantz, D.E.; Donovan, P.

2005-01-01

Coastal landscapes evolve over wide-ranging spatial and temporal scales in response to physical and biological pro-cesses that interact with a wide range of variables. To develop better predictive models for these dynamic areas, we must understand the influence of these variables on coastal morphologies and ultimately how they influence coastal processes. This study defines the influence of geologic framework variability on a classic mixed-energy coastline, and establishes four categorical scales of spatial and temporal influence on the coastal system. The near-surface, geologic framework was delineated using high-resolution seismic profiles, shallow vibracores, detailed geomorphic maps, historical shorelines, aerial photographs, and existing studies, and compared to the long- and short-term development of two coastal compartments near Charleston, South Carolina. Although it is clear that the imprint of a mixed-energy tidal and wave signal (basin-scale) dictates formation of drumstick barriers and that immediate responses to wave climate are dramatic, island size, position, and longer-term dynamics are influenced by a series of inherent, complex near-surface stratigraphic geometries. Major near-surface Tertiary geometries influence inlet placement and drainage development (island-scale) through multiple interglacial cycles and overall channel morphology (local-scale). During the modern marine transgression, the halo of ebb-tidal deltas greatly influence inlet region dynamics, while truncated beach ridges and exposed, differentially erodable Cenozoic deposits in the active system influence historical shoreline dynamics and active shoreface morphologies (blockscale). This study concludes that the mixed-energy imprint of wave and tide theories dominates general coastal morphology, but that underlying stratigraphic influences on the coast provide site-specific, long-standing imprints on coastal evolution.

Anisotropic solvent model of the lipid bilayer. 1. Parameterization of long-range electrostatics and first solvation shell effects.

PubMed

Lomize, Andrei L; Pogozheva, Irina D; Mosberg, Henry I

2011-04-25

A new implicit solvation model was developed for calculating free energies of transfer of molecules from water to any solvent with defined bulk properties. The transfer energy was calculated as a sum of the first solvation shell energy and the long-range electrostatic contribution. The first term was proportional to solvent accessible surface area and solvation parameters (σ(i)) for different atom types. The electrostatic term was computed as a product of group dipole moments and dipolar solvation parameter (η) for neutral molecules or using a modified Born equation for ions. The regression coefficients in linear dependencies of solvation parameters σ(i) and η on dielectric constant, solvatochromic polarizability parameter π*, and hydrogen-bonding donor and acceptor capacities of solvents were optimized using 1269 experimental transfer energies from 19 organic solvents to water. The root-mean-square errors for neutral compounds and ions were 0.82 and 1.61 kcal/mol, respectively. Quantification of energy components demonstrates the dominant roles of hydrophobic effect for nonpolar atoms and of hydrogen-bonding for polar atoms. The estimated first solvation shell energy outweighs the long-range electrostatics for most compounds including ions. The simplicity and computational efficiency of the model allows its application for modeling of macromolecules in anisotropic environments, such as biological membranes.

Heat balances of the surface mixed layer in the equatorial Atlantic and Indian Ocean during FGGE

NASA Technical Reports Server (NTRS)

Molinari, R. L.

1985-01-01

Surface meteorological and surface and subsurface oceanographic data collected during FGGE in the equatorial Atlantic and Indian Oceans are used to estimate the terms in a heat balance relation for the mixed layer. The first balance tested is between changes in mixed layer temperature (MLT) and surface energy fluxes. Away from regions of low variance in MLT time series and equatorial and coastal upwelling, surface fluxes can account for 75 percent of the variance in the observed time series. Differences between observed and estimated MLTs indicate that on the average, maximum errors in surface flux are of the order of 20 to 30 W/sq m. In the Atlantic, the addition of zonal advection does not significantly improve the estimates. However in regions of equatorial upwelling, the eastern Atlantic vertical mixing and meridional advection can play an important role in the evolution of MLTs.

Drastic reduction of adsorption of CO and H2 on (111)-type Pd layers

NASA Technical Reports Server (NTRS)

Poppa, H.; Soria, F.

1983-01-01

Clean surfaces of (111)-type Pd layers, grown from the vapor phase on Mo(110) at room temperature, were used to study the adsorption of CO and H2 by temperature-programmed desorption, Auger electron spectroscopy, and low-energy electron diffraction. Mild annealing of the as-grown layers during a single desorption cycle (to about 600 K) drastically reduces the adsorption for both adsorbates. Low-dose argon-ion bombardment introduces surface imperfections which restore a high adsorption probability. The results are interpreted in terms of particular (111)-type surface structures that persist tp layer thicknesses of about four monolayers; the results raise questions with respect to the surface structure of supported thin epitaxial islands and particles of Pd and possibly also with respect to conventional methods of preparing bulk surfaces of Pd for adsorption studies.

Trampoline Effect: Observations and Modeling

NASA Astrophysics Data System (ADS)

Guyer, R.; Larmat, C. S.; Ulrich, T. J.

2009-12-01

The Iwate-Miyagi earthquake at site IWTH25 (14 June 2008) had large, asymmetric at surface vertical accelerations prompting the sobriquet trampoline effect (Aoi et. al. 2008). In addition the surface acceleration record showed long-short waiting time correlations and vertical-horizontal acceleration correlations. A lumped element model, deduced from the equations of continuum elasticity, is employed to describe the behavior at this site in terms of a surface layer and substrate. Important ingredients in the model are the nonlinear vertical coupling between the surface layer and the substrate and the nonlinear horizontal frictional coupling between the surface layer and the substrate. The model produces results in qualitative accord with observations: acceleration asymmetry, Fourier spectrum, waiting time correlations and vertical acceleration-horizontal acceleration correlations. [We gratefully acknowledge the support of the U. S. Department of Energy through the LANL/LDRD Program for this work].

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.

Image processing for grazing incidence fast atom diffraction

NASA Astrophysics Data System (ADS)

Debiossac, Maxime; Roncin, Philippe

2016-09-01

Grazing incidence fast atom diffraction (GIFAD, or FAD) has developed as a surface sensitive technique. Compared with thermal energies helium diffraction (TEAS or HAS), GIFAD is less sensitive to thermal decoherence but also more demanding in terms of surface coherence, the mean distance between defects. Such high quality surfaces can be obtained from freshly cleaved crystals or in a molecular beam epitaxy (MBE) chamber where a GIFAD setup has been installed allowing in situ operation. Based on recent publications by Atkinson et al. (2014) and Debiossac et al. (2014), the paper describes in detail the basic steps needed to measure the relative intensities of the diffraction spots. Care is taken to outline the underlying physical assumptions.

Cryogenic Selective Surface - How Cold Can We Go?

NASA Technical Reports Server (NTRS)

Youngquist, Robert; Nurge, Mark

2015-01-01

Selective surfaces have wavelength dependent emissivitya bsorption. These surfaces can be designed to reflect solar radiation, while maximizing infrared emittance, yielding a cooling effect even in sunlight. On earth cooling to -50 C below ambient has been achieved, but in space, outside of the atmosphere, theory using ideal materials has predicted a maximum cooling to 40 K! If this result holds up for real world materials and conditions, then superconducting systems and cryogenic storage can be achieved in space without active cooling. Such a result would enable long term cryogenic storage in deep space and the use of large scale superconducting systems for such applications as galactic cosmic radiation (GCR) shielding and large scale energy storage.

Optical absorption in 3D topological insulator Bi2Te3 with applications to THz detectors (Presentation Recording)

NASA Astrophysics Data System (ADS)

Sengupta, Parijat; Bellotti, Enrico

2015-08-01

Topological insulators (TI) are a new class of materials that have an energy gap in bulk but possess gapless states bound to the sample surface or edge that have been theoretically predicted and experimentally observed [1]. The topological state in Bi2Te3 is characterized by a linear dispersion and a Dirac cone at the Γpoint. The optical absorption on the surface of a TI is given by the standard graphene-like απ/2 when a linear dispersion is assumed. Realistically, at k-points away from Γ, higher order cubic terms in k that represent the underlying hexagonal symmetry [2] of the crystal dominate and give rise to warping of bands. The optical absorption of a ferromagnetic coated gapped 3D TI film with warping terms considered is longer απ/2 but significantly modified. We demonstrate, by using wave functions from a continuum-Hamiltonian and Fermi-golden rule, the absorption spectrum on the surface of a TI as a function of the chemical potential, film-thickness and incident photon energy. A linear response theory based calculation is also performed using the Kubo formula to determine the longitudinal optical conductivity whose real part gives absorption as a function of photon frequency. The absorption in materials with Dirac fermions which is significantly higher than in normal THz detectors [3] can be further modulated in a TI by explicitly including the warping term making them highly efficient and tunable photodetectors. [1] M.Hasan and C.Kane, Rev.Mod.Phys. 82, 3045(2010) [2] L.Fu, Phys.Rev.Lett.103, 266801(2009) [3] X.Zhang et al., Phys. Rev B, 82, 245107(2010)

Mesoporous nanocrystalline film architecture for capacitive storage devices

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

Dunn, Bruce S.; Tolbert, Sarah H.; Wang, John

A mesoporous, nanocrystalline, metal oxide construct particularly suited for capacitive energy storage that has an architecture with short diffusion path lengths and large surface areas and a method for production are provided. Energy density is substantially increased without compromising the capacitive charge storage kinetics and electrode demonstrates long term cycling stability. Charge storage devices with electrodes using the construct can use three different charge storage mechanisms immersed in an electrolyte: (1) cations can be stored in a thin double layer at the electrode/electrolyte interface (non-faradaic mechanism); (2) cations can interact with the bulk of an electroactive material which then undergoesmore » a redox reaction or phase change, as in conventional batteries (faradaic mechanism); or (3) cations can electrochemically adsorb onto the surface of a material through charge transfer processes (faradaic mechanism).« less

Inherent structures of crystalline pentacene

NASA Astrophysics Data System (ADS)

Della Valle, Raffaele Guido; Venuti, Elisabetta; Brillante, Aldo; Girlando, Alberto

2003-01-01

Using a quasi-Monte Carlo scheme, we search the potential energy surface of crystalline pentacene to sample its local minima, which represent the "inherent" structures, i.e., the possible configurations of mechanical equilibrium. The system is described in terms of rigid molecules interacting through a standard atom-atom potential model. Several hundreds of distinct minima are encountered, with a surprising variety of structural arrangements. We find that deep minima are easily accessible because they exhibit a favorable energy distribution and their attraction basins tend to be wide. Thanks to these features of the potential surface, the localization the global minimum becomes entirely feasible, allowing reliable a priori predictions of the crystallographic structures. The results for pentacene are very satisfactory. In fact, the two deepest minima correspond to the structures of the two known experimental polymorphs, which are described correctly. Further polymorphs are also likely to exist.

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.

Assimilation of GOES Land Surface Data into a Mesoscale Models

NASA Technical Reports Server (NTRS)

Lapenta, William M.; Suggs, Ron; McNider, Richard T.; Jedlovec, Gary; Dembek, Scott; Goodman, H. Michael (Technical Monitor)

2001-01-01

A technique has been developed for assimilating Geostationary Operational Environmental Satellite (GOES)-derived skin temperature tendencies and insolation into the surface energy budget equation of a mesoscale model so that the simulated rate of temperature change closely agrees with the satellite observations. A critical assumption of the technique is that the availability of moisture (either from the soil or vegetation) is the least known term in the model's surface energy budget. Therefore, the simulated latent heat flux, which is a function of surface moisture availability, is adjusted based upon differences between the modeled and satellite-observed skin temperature tendencies. An advantage of this technique is that satellite temperature tendencies are assimilated in an energetically consistent manner that avoids energy imbalances and surface stability problems that arise from direct assimilation of surface shelter temperatures. The fact that the rate of change of the satellite skin temperature is used rather than the absolute temperature means that sensor calibration is not as critical. The assimilation technique has been applied to the Oklahoma-Kansas region during the spring-summer 2000 time period when dynamic changes in vegetation cover occur. In April, central Oklahoma is characterized by large NDVI associated with winter wheat while surrounding areas are primarily rangeland with lower NDVI. In July the vegetation pattern reverses as the central wheat area changes to low NDVI due to harvesting and the surrounding rangeland is greener than it was in April. The goal of this study is to determine if assimilating satellite land surface data can improve simulation of the complex spatial distribution of surface energy and water fluxes across this region. The PSU/NCAR NM5 V3 system is used in this study. The grid configuration consists of a 36-km CONUS domain and a 12-km nest over the area of interest. Bulk verification statistics (BIAS and RMSE) of surface air temperature and dewpoint indicates that assimilation of the satellite data results reduces both the bias and RMSE for both state variables. In addition, comparison of model data with ARM/CART EBBR flux observations reveals that the assimilation technique adjusts the bowen ratio in a realistic fashion.

Long-Term Surveillance and Maintenance Plan for the U.S. Department of Energy Amchitka, Alaska, Site

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

None

2008-09-01

This Long-Term Surveillance and Maintenance Plan describes how the U.S. Department of Energy (DOE) intends to fulfill its mission to maintain protection of human health and the environment at the Amchitka, Alaska, Site1. Three underground nuclear tests were conducted on Amchitka Island. The U.S. Department of Defense, in conjunction with the U.S. Atomic Energy Commission (AEC), conducted the first nuclear test (Long Shot) to provide data that would improve the United States' capability of detecting underground nuclear explosions. The second nuclear test (Milrow) was a weapons-related test conducted by AEC as a means to study the feasibility of detonating amore » much larger device. The final nuclear test (Cannikin), the largest United States underground test, was a weapons-related test. Surface disturbances associated with these tests have been remediated. However, radioactivity remains deep below the surface, contained in and around the test cavities, for which no feasible remediation technology has been identified. In 2006, the groundwater model (Hassan et al. 2002) was updated using 2005 data collected by the Consortium for Risk Evaluation with Stakeholder Participation. Model simulation results indicate there is no breakthrough or seepage of radionuclides into the marine environment within 2,000 years. The Amchitka conceptual model is reasonable; the flow and transport simulation is based on the best available information and data. The simulation results are a quantitative prediction supported by the best available science and technology. This Long-Term Surveillance and Maintenance Plan is an additional step intended for the protection of human health and the environment. This plan may be modified from time to time in the future consistent with the mission to protect human health« less

On the interfacial fracture resistance of resin-bonded zirconia and glass-infiltrated graded zirconia

PubMed Central

Chai, Herzl; Kaizer, Marina; Chughtai, Asima; Tong, Hui; Tanaka, Carina; Zhang, Yu

2015-01-01

Objective A major limiting factor for the widespread use of zirconia in prosthetic dentistry is its poor resin-cement bonding capabilities. We show that this deficiency can be overcome by infiltrating the zirconia cementation surface with glass. Current methods for assessing the fracture resistance of resin-ceramic bonds are marred by uneven stress distribution at the interface, which may result in erroneous interfacial fracture resistance values. We have applied a wedge-loaded double-cantilever-beam testing approach to accurately measure the interfacial fracture resistance of adhesively bonded zirconia-based restorative materials. Methods The interfacial fracture energy GC was determined for adhesively bonded zirconia, graded zirconia and feldspathic ceramic bars. The bonding surfaces were subjected to sandblasting or acid etching treatments. Baseline GC was measured for bonded specimens subjected to 7 days hydration at 37 °C. Long-term GC was determined for specimens exposed to 20,000 thermal cycles between 5 and 55 °C followed by 2-month aging at 37 °C in water. The test data were interpreted with the aid of a 2D finite element fracture analysis. Results The baseline and long-term GC for graded zirconia was 2–3 and 8 times that for zirconia, respectively. More significantly, both the baseline and long-term GC of graded zirconia were similar to those for feldspathic ceramic. Significance The interfacial fracture energy of feldspathic ceramic and graded zirconia was controlled by the fracture energy of the resin cement while that of zirconia by the interface. GC for the graded zirconia was as large as for feldspathic ceramic, making it an attractive material for use in dentistry. PMID:26365987

Engineered microtopographies and surface chemistries direct cell attachment and function

NASA Astrophysics Data System (ADS)

Magin, Chelsea Marie

Harrison, in 1914, first recognized that cells respond to physicochemical cues such as substratum topography when he observed that fibroblasts elongated while cultured on spider silk. Recently, techniques developed in the micro-electronics industry have been used to create molds for producing microscaled topographies with various shapes and spatial arrangements. Although these patterning techniques are well-established, very little is known about the mechanisms underlying cell sensing and response to microtopographies. In this work cellular micro-environments with varying surface topographies and chemistries were evaluated with marine organisms and mammalian cells to investigate cellular sensing and response. Biofouling---the accumulation of micro-organisms, plants, and animals on submerged surfaces---is an environmental and economic concern. Engineered topographies, replicated in polydimethylsiloxane elastomer (PDMSe) and functionalized poly(ethylene glycol)-dimethacrylate (PEGDMA) hydrogels, were evaluated for inhibition of marine fouling organism attachment. Microtopographies replicated in PDMSe inhibited attachment of the marine bacterium, Cobetia marina up to 99% versus smooth. The average normalized attachment densities of cells of C. marina and zoospores of the green algae Ulva on PDMSe topographies scaled inversely with the Engineered Roughness Index (ERIII), a representation of surface energy. Attachment densities of Ulva from four assays and C. marina from two growth phases to PDMSe surfaces scaled inversely with one equation: ERI II multiplied by the Reynolds number of the organism (Re) (R 2 = 0.77). The same microtopographies created in PDMSe reduced the initial attachment density and attachment strength of cells of the diatoms Navicula incerta and Seminavis robusta compared to smooth PDMSe. The average normalized attachment density of Navicula after exposure to shear stress (48 Pa) was correlated with the contact area between the diatom and a topographically modified surface (R2=0.82). Functionalized PEGDMA hydrogels significantly reduced attachment and attachment strength of Navicula and C. marina. These hydrogels also reduced attachment of zoospores of Ulva compared to PDMSe. Attachment of Ulva to microtopographies in PDMSe and PEGDMA-co-HEMA negatively correlated with ERIII*Re (R2 = 0.94 and R2 = 0.99, respectively). Incorporating a surface energy term into this equation created a correlation between the attachment densities of cells from two evolutionarily diverse groups on substrates of two surface chemistries with an equation that describes the various microtopographies and surface chemistries in terms of surface energy (R2 = 0.80). The current Attachment Model can now be used to design engineered antifouling surface microtopographies and chemistries that inhibit the attachment of organisms from three evoluntionarily diverse groups. Hydrogels based on PEGDMA were also chosen as a substratum material for mammalian cell culture. Capturing endothelial progenitor cells (EPCs) and inducing differentiation into the endothelial cell (EC) phenotype is the ideal way to re-endothelialize a small-diameter vascular graft. Substratum elasticity has been reported to direct stem cell differentiation into specific lineages. Functionalized PEGDMA hydrogels provided good compliance, high fidelity of topographic features and sites for surface modification with biomolecules. Fibronectin grafting and topography both increased EC attachment. This combination of adjustable elasticity, surface chemistry and topography has the potential to promote the capture and differentiation of EPCs into a confluent EC monolayer. Engineered microtopographies replicated in PDMSe directed elongation and alignment of human coronary artery endothelial cells (HCAECs) and human coronary artery smooth muscle cells (HCASMCs) compared to smooth surfaces. Engineered cellular micro-environments were created with specific surface energies defined by chemistry and topography to successfully direct cell attachment and function.

Materials Challenges and Opportunities of Lithium-ion Batteries for Electrical Energy Storage

NASA Astrophysics Data System (ADS)

Manthiram, Arumugam

2011-03-01

Electrical energy storage has emerged as a topic of national and global importance with respect to establishing a cleaner environment and reducing the dependence on foreign oil. Batteries are the prime candidates for electrical energy storage. They are the most viable near-term option for vehicle applications and the efficient utilization of intermittent energy sources like solar and wind. Lithium-ion batteries are attractive for these applications as they offer much higher energy density than other rechargeable battery systems. However, the adoption of lithium-ion battery technology for vehicle and stationary storage applications is hampered by high cost, safety concerns, and limitations in energy, power, and cycle life, which are in turn linked to severe materials challenges. This presentation, after providing an overview of the current status, will focus on the physics and chemistry of new materials that can address these challenges. Specifically, it will focus on the design and development of (i) high-capacity, high-voltage layered oxide cathodes, (ii) high-voltage, high-power spinel oxide cathodes, (iii) high-capacity silicate cathodes, and (iv) nano-engineered, high-capacity alloy anodes. With high-voltage cathodes, a critical issue is the instability of the electrolyte in contact with the highly oxidized cathode surface and the formation of solid-electrolyte interfacial (SEI) layers that degrade the performance. Accordingly, surface modification of cathodes with nanostructured materials and self-surface segregation during the synthesis process to suppress SEI layer formation and enhance the energy, power, and cycle life will be emphasized. With the high-capacity alloy anodes, a critical issue is the huge volume change occurring during the charge-discharge process and the consequent poor cycle life. Dispersion of the active alloy nanoparticles in an inactive metal oxide-carbon matrix to mitigate this problem and realize long cycle life will be presented.

Ant mound as an optimal shape in constructal design: solar irradiation and circadian brood/fungi-warming sorties.

PubMed

Kasimova, R G; Tishin, D; Obnosov, Yu V; Dlussky, G M; Baksht, F B; Kacimov, A R

2014-08-21

Sizes, shapes, ambient and in-dome temperature, incoming solar radiation and illumination are measured on a Formica rufa anthill in a mixed forest of the Volga-Kama National Reserve in Russia. These data are used in a conceptual model of insolation of a right conical surface by direct-beam, descending atmospheric and ascending ground-reflected radiation. Unlike a standard calculation of the energy flux intercepted by a solar panel, the anthill is a 3-D structure and double-integration of the cosine of the angle between the solar beams and normal to the surface is carried out for a "cozy trapezium", where the insects expose themselves and the brood to "morning" sunbathing pulses (Jones and Oldroyd, 2007). Several constructal design problems are formulated with the criteria involving either a pure solar energy gained by the dome or this energy, as a mathematical criterion, penalized by additive terms of mechanical energy (potential and friction) lost by the ants in their diurnal forays from a "heartland" of the nest to the sun-basking zone on the surface. The unique and global optima are analytically found, with the optimal tilt angle of the cone explicitly expressed through the zenith angle of the Sun and meteorological constants for the isotropic sky model. Copyright © 2014 Elsevier Ltd. All rights reserved.

Internal evaporation and condensation characteristics in the shallow soil layer of an oasis

NASA Astrophysics Data System (ADS)

Ao, Yinhuan; Han, Bo; Lu, Shihua; Li, Zhaoguo

2016-07-01

The surface energy balance was analyzed using observations from the Jinta oasis experiment in the summer of 2005. A negative imbalance energy flux was found during daytime that could not be attributed to the soil heat storage process. Rather, the imbalance was related to the evaporation within the soil. The soil heat storage rate and the soil moisture variability always showed similar variations at a depth of 0.05 m between 0800 and 1000 (local standard time), while the observed imbalanced energy flux was very small, which implied that water vapor condensation occurred within the soil. Therefore, the distillation in shallow soil can be derived using reliable surface energy flux observations. In order to show that the importance of internal evaporation and condensation in the shallow soil layer, the soil temperatures at the depths of 0.05, 0.10, and 0.20 m were reproduced using a one-dimensional thermal diffusion equation, with the observed soil temperature at the surface and at 0.40 m as the boundary conditions. It was found that the simulated soil temperature improves substantially in the shallow layer when the water distillation is added as a sink/source term, even after the soil effective thermal conductivity has been optimized. This result demonstrates that the process of water distillation may be a dominant cause of both the temperature and moisture variability in the shallow soil layer.

Soft beams: When capillarity induces axial compression

NASA Astrophysics Data System (ADS)

Neukirch, S.; Antkowiak, A.; Marigo, J.-J.

2014-01-01

We study the interaction of an elastic beam with a liquid drop in the case where bending and extensional effects are both present. We use a variational approach to derive equilibrium equations and constitutive relation for the beam. This relation is shown to include a term due to surface energy in addition to the classical Young's modulus term, leading to a modification of Hooke's law. At the triple point where solid, liquid, and vapor phases meet, we find that the external force applied on the beam is parallel to the liquid-vapor interface. Moreover, in the case where solid-vapor and solid-liquid interface energies do not depend on the extension state of the beam, we show that the extension in the beam is continuous at the triple point and that the wetting angle satisfies the classical Young-Dupré relation.

Soft beams: when capillarity induces axial compression.

PubMed

Neukirch, S; Antkowiak, A; Marigo, J-J

2014-01-01

We study the interaction of an elastic beam with a liquid drop in the case where bending and extensional effects are both present. We use a variational approach to derive equilibrium equations and constitutive relation for the beam. This relation is shown to include a term due to surface energy in addition to the classical Young's modulus term, leading to a modification of Hooke's law. At the triple point where solid, liquid, and vapor phases meet, we find that the external force applied on the beam is parallel to the liquid-vapor interface. Moreover, in the case where solid-vapor and solid-liquid interface energies do not depend on the extension state of the beam, we show that the extension in the beam is continuous at the triple point and that the wetting angle satisfies the classical Young-Dupré relation.

Global Energy and Water Budgets in MERRA

NASA Technical Reports Server (NTRS)

Bosilovich, Michael G.; Robertson, Franklin R.; Chen, Junye

2010-01-01

Reanalyses, retrospectively analyzing observations over climatological time scales, represent a merger between satellite observations and models to provide globally continuous data and have improved over several generations. Balancing the Earth s global water and energy budgets has been a focus of research for more than two decades. Models tend to their own climate while remotely sensed observations have had varying degrees of uncertainty. This study evaluates the latest NASA reanalysis, called the Modern Era Retrospective-analysis for Research and Applications (MERRA), from a global water and energy cycles perspective. MERRA was configured to provide complete budgets in its output diagnostics, including the Incremental Analysis Update (IAU), the term that represents the observations influence on the analyzed states, alongside the physical flux terms. Precipitation in reanalyses is typically sensitive to the observational analysis. For MERRA, the global mean precipitation bias and spatial variability are more comparable to merged satellite observations (GPCP and CMAP) than previous generations of reanalyses. Ocean evaporation also has a much lower value which is comparable to observed data sets. The global energy budget shows that MERRA cloud effects may be generally weak, leading to excess shortwave radiation reaching the ocean surface. Evaluating the MERRA time series of budget terms, a significant change occurs, which does not appear to be represented in observations. In 1999, the global analysis increments of water vapor changes sign from negative to positive, and primarily lead to more oceanic precipitation. This change is coincident with the beginning of AMSU radiance assimilation. Previous and current reanalyses all exhibit some sensitivity to perturbations in the observation record, and this remains a significant research topic for reanalysis development. The effect of the changing observing system is evaluated for MERRA water and energy budget terms.

Protein structure modeling and refinement by global optimization in CASP12.

PubMed

Hong, Seung Hwan; Joung, InSuk; Flores-Canales, Jose C; Manavalan, Balachandran; Cheng, Qianyi; Heo, Seungryong; Kim, Jong Yun; Lee, Sun Young; Nam, Mikyung; Joo, Keehyoung; Lee, In-Ho; Lee, Sung Jong; Lee, Jooyoung

2018-03-01

For protein structure modeling in the CASP12 experiment, we have developed a new protocol based on our previous CASP11 approach. The global optimization method of conformational space annealing (CSA) was applied to 3 stages of modeling: multiple sequence-structure alignment, three-dimensional (3D) chain building, and side-chain re-modeling. For better template selection and model selection, we updated our model quality assessment (QA) method with the newly developed SVMQA (support vector machine for quality assessment). For 3D chain building, we updated our energy function by including restraints generated from predicted residue-residue contacts. New energy terms for the predicted secondary structure and predicted solvent accessible surface area were also introduced. For difficult targets, we proposed a new method, LEEab, where the template term played a less significant role than it did in LEE, complemented by increased contributions from other terms such as the predicted contact term. For TBM (template-based modeling) targets, LEE performed better than LEEab, but for FM targets, LEEab was better. For model refinement, we modified our CASP11 molecular dynamics (MD) based protocol by using explicit solvents and tuning down restraint weights. Refinement results from MD simulations that used a new augmented statistical energy term in the force field were quite promising. Finally, when using inaccurate information (such as the predicted contacts), it was important to use the Lorentzian function for which the maximal penalty arising from wrong information is always bounded. © 2017 Wiley Periodicals, Inc.

The Precession Index and a Nonlinear Energy Balance Climate Model

NASA Technical Reports Server (NTRS)

Rubincam, David

2004-01-01

A simple nonlinear energy balance climate model yields a precession index-like term in the temperature. Despite its importance in the geologic record, the precession index e sin (Omega)S, where e is the Earth's orbital eccentricity and (Omega)S is the Sun's perigee in the geocentric frame, is not present in the insolation at the top of the atmosphere. Hence there is no one-for-one mapping of 23,000 and 19,000 year periodicities from the insolation to the paleoclimate record; a nonlinear climate model is needed to produce these long periods. A nonlinear energy balance climate model with radiative terms of form T n, where T is surface temperature and n less than 1, does produce e sin (omega)S terms in temperature; the e sin (omega)S terms are called Seversmith psychroterms. Without feedback mechanisms, the model achieves extreme values of 0.64 K at the maximum orbital eccentricity of 0.06, cooling one hemisphere while simultaneously warming the other; the hemisphere over which perihelion occurs is the cooler. In other words, the nonlinear energy balance model produces long-term cooling in the northern hemisphere when the Sun's perihelion is near northern summer solstice and long-term warming in the northern hemisphere when the aphelion is near northern summer solstice. (This behavior is similar to the inertialess gray body which radiates like T 4, but the amplitude is much lower for the energy balance model because of its thermal inertia.) This seemingly paradoxical behavior works against the standard Milankovitch model, which requires cool northern summers (Sun far from Earth in northern summer) to build up northern ice sheets, so that if the standard model is correct it must be more efficient than previously thought. Alternatively, the new mechanism could possibly be dominant and indicate southern hemisphere control of the northern ice sheets, wherein the southern oceans undergo a long-term cooling when the Sun is far from the Earth during northern summer. The cold water eventually flows north, cooling the northern hemisphere. This might explain why the northern oceans lag the southern ones when it comes to orbital forcing.

[Study of Interaction between Fluorinated Coating Glass and the Medicines].

PubMed

Kawano, Yayoi; Otsu, Saki; Bamba, Takao; Hanawa, Takehisa

2017-11-01

 The adsorption of active pharmaceutical ingredients on the surface of medical devices such as polyvinl chloride, ethylene-vinyl acetate copolymer and glass often prevent the acuurate dose of drug. At dispensing of pharmaceuticals, mètre glass (MG) has been widely used for dispensing syrup. When measuring the viscous syrup, it often takes long time to dispense the accurate volume due to their adhesiveness on the glass surface. In this study, we investigate the adhesion of various syrups to MG made with uncoated glass or glass with a strongly hydrophobic silicone or fluorinated coating in terms of the following formulation parameters: viscosity, surface tension, contact angle, and surface free energy. The contact angles for syrups on the coated glass surfaces were significantly higher than those on the uncoated glass surface. In addition, the relationship between surface tension and contact angle was examined. We found that the contact angle was independent of surface tension for the uncoated glass, while it increased with increasing surface tension for the coated glasses. These results can be explained as follows: the silicone or fluorinated coatings inhibit the hydrogen bonding that usually takes place between water and silanol and siloxane groups at glass surfaces. The coatings reduced the surface free energy and increased the hydrophobicity of the glass, reduced its wettability by the syrups, and thus reduced the adhesion loss for the syrups. It was considered that as for the hydrophobic action, properties of matter of sample influence the coated device by coating in order that it is reinforced.

Projections of long-term changes in solar radiation based on CMIP5 climate models and their influence on energy yields of photovoltaic systems

NASA Astrophysics Data System (ADS)

Wild, Martin; Folini, Doris; Henschel, Florian; Müller, Björn

2015-04-01

Traditionally, for the planning and assessment of solar energy systems, the amount of solar radiation (sunlight) incident on the Earth's surface is assumed to be constant over the years. However, with changing climate and air pollution levels, solar resources may no longer be stable over time and undergo substantial decadal changes. Observational records covering the past decades confirm long-term changes in this quantity. Here we examine, how the latest generation of climate models used for the 5th IPCC report projects potential changes in surface solar radiation over the coming decades, and how this may affect, in combination with the expected greenhouse warming, solar power output from photovoltaic (PV) systems. For this purpose, projections up to the mid 21th century from 39 state of the art climate models from the Coupled Model Intercomparison Project Phase 5 (CMIP5) are analysed globally and for selected key regions with major solar power production capacity. The large model ensemble allows to assess the degree of consistency of their projections. Models are largely consistent in the sign of the projected changes in solar radiation under cloud-free conditions as well as in surface temperatures over most of the globe, while still reasonably consistent over a considerable part of the globe in the sign of changes in cloudiness and associated changes in solar radiation. A first order estimate of the impact of solar radiation and temperature changes on energy yields of PV systems under the RPC8.5 scenario indicates statistically significant decreases in PV outputs in large parts of the world, but notable exceptions with positive trends in parts of Europe and the South-East of China. Projected changes between 2006 and 2049 under the RCP8.5 scenario overall are on the order of 1 % per decade for horizontal planes, but may be larger for tilted or tracked planes as well as on shorter (decadal) timescales. Related References: Wild, M., Folini, D., Henschel, F., and Müller, B. 2015: Projections of long-term changes in solar radiation based on CMIP5 climate models and their influence on energy yields of photovoltaic systems, submitted. Muller, B., Wild, M., Driesse, A., and Behrens, K., 2014: Rethinking solar resource assessments in the context of global dimming and brightening, Solar Energy, 99, 272-282. Wild, M. 2012: Enlightening Global Dimming and Brightening. Bull. Amer. Meteor. Soc., 93, 27-37, doi:10.1175/BAMS-D-11-00074.1

Surface Engineering of Polycrystalline Silicon for Long-Term Mechanical Stress Endurance Enhancement in Flexible Low-Temperature Poly-Si Thin-Film Transistors.

PubMed

Chen, Bo-Wei; Chang, Ting-Chang; Chang, Kuan-Chang; Hung, Yu-Ju; Huang, Shin-Ping; Chen, Hua-Mao; Liao, Po-Yung; Lin, Yu-Ho; Huang, Hui-Chun; Chiang, Hsiao-Cheng; Yang, Chung-I; Zheng, Yu-Zhe; Chu, Ann-Kuo; Li, Hung-Wei; Tsai, Chih-Hung; Lu, Hsueh-Hsing; Wang, Terry Tai-Jui; Chang, Tsu-Chiang

2017-04-05

The surface morphology in polycrystalline silicon (poly-Si) film is an issue regardless of whether conventional excimer laser annealing (ELA) or the newer metal-induced lateral crystallization (MILC) process is used. This paper investigates the stress distribution while undergoing long-term mechanical stress and the influence of stress on electrical characteristics. Our simulated results show that the nonuniform stress in the gate insulator is more pronounced near the polysilicon/gate insulator edge and at the two sides of the polysilicon protrusion. This stress results in defects in the gate insulator and leads to a nonuniform degradation phenomenon, which affects both the performance and the reliability in thin-film transistors (TFTs). The degree of degradation is similar regardless of bending axis (channel-length axis, channel-width axis) or bending type (compression, tension), which means that the degradation is dominated by the protrusion effects. Furthermore, by utilizing long-term electrical bias stresses after undergoing long-tern bending stress, it is apparent that the carrier injection is severe in the subchannel region, which confirms that the influence of protrusions is crucial. To eliminate the influence of surface morphology in poly-Si, three kinds of laser energy density were used during crystallization to control the protrusion height. The device with the lowest protrusions demonstrates the smallest degradation after undergoing long-term bending.

Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction

PubMed Central

2015-01-01

Metadynamics is an enhanced sampling method designed to flatten free energy surfaces uniformly. However, the highest-energy regions are often irrelevant to study and dangerous to explore because systems often change irreversibly in unforeseen ways in response to driving forces in these regions, spoiling the sampling. Introducing an on-the-fly domain restriction allows metadynamics to flatten only up to a specified energy level and no further, improving efficiency and safety while decreasing the pressure on practitioners to design collective variables that are robust to otherwise irrelevant high energy driving. This paper describes a new method that achieves this using sequential on-the-fly estimation of energy wells and redefinition of the metadynamics hill shape, termed metabasin metadynamics. The energy level may be defined a priori or relative to unknown barrier energies estimated on-the-fly. Altering only the hill ensures that the method is compatible with many other advances in metadynamics methodology. The hill shape has a natural interpretation in terms of multiscale dynamics, and the computational overhead in simulation is minimal when studying systems of any reasonable size, for instance proteins or other macromolecules. Three example applications show that the formula is accurate and robust to complex dynamics, making metadynamics significantly more forgiving with respect to CV quality and thus more feasible to apply to the most challenging biomolecular systems. PMID:26587809

Wind and Solar Energy Resource Assessment for Navy Installations in the Midwestern US

NASA Astrophysics Data System (ADS)

Darmenova, K.; Apling, D.; Higgins, G. J.; Carnes, J.; Smith, C.

2012-12-01

A stable supply of energy is critical for sustainable economic development and the ever-increasing demand for energy resources drives the need for alternative weather-driven renewable energy solutions such as solar and wind-generated power. Recognizing the importance of energy as a strategic resource, the Department of the Navy has focused on energy efficient solutions aiming to increase tactical and shore energy security and reduce greenhouse gas emissions. Implementing alternative energy solutions will alleviate the Navy installations demands on the National power grid, however transitioning to renewable energy sources is a complex multi-stage process that involves initial investment in resource assessment and feasibility of building solar and wind power systems in Navy's facilities. This study focuses on the wind and solar energy resource assessment for Navy installations in the Midwestern US. We use the dynamically downscaled datasets at 12 km resolution over the Continental US generated with the Weather Research and Forecasting (WRF) model to derive the wind climatology in terms of wind speed, direction, and wind power at 20 m above the surface for 65 Navy facilities. In addition, we derived the transmissivity of the atmosphere, diffuse radiation fraction, cloud cover and seasonal energy potential for a zenith facing surface with unobstructed horizon for each installation location based on the results of a broadband radiative transfer model and our cloud database based on 17-years of GOES data. Our analysis was incorporated in a GIS framework in combination with additional infrastructure data that enabled a synergistic resource assessment based on the combination of climatological and engineering factors.

Facets of Arctic energy accumulation based on observations and reanalyses 2000-2015

NASA Astrophysics Data System (ADS)

Mayer, Michael; Haimberger, Leopold; Pietschnig, Marianne; Storto, Andrea

2016-10-01

Various observation- and reanalysis-based estimates of sea ice mass and ocean heat content trends imply that the energy imbalance of the Arctic climate system was similar [1.0 (0.9,1.2) Wm-2] to the global ocean average during the 2000-2015 period. Most of this extra heat warmed the ocean, and a comparatively small fraction went into sea ice melt. Poleward energy transports and radiation contributed to this energy increase at varying strengths. On a seasonal scale, stronger radiative energy input during summer associated with the ice-albedo feedback enhances seasonal oceanic heat uptake and sea ice melt. In return, lower sea ice extent and higher sea surface temperatures lead to enhanced heat release from the ocean during fall. This weakens meridional temperature gradients, consequently reducing atmospheric energy transports into the polar cap. The seasonal cycle of the Arctic energy budget is thus amplified, whereas the Arctic's long-term energy imbalance is close to the global mean.

Facets of Arctic energy accumulation based on observations and reanalyses 2000-2015.

PubMed

Mayer, Michael; Haimberger, Leopold; Pietschnig, Marianne; Storto, Andrea

2016-10-16

Various observation- and reanalysis-based estimates of sea ice mass and ocean heat content trends imply that the energy imbalance of the Arctic climate system was similar [1.0 (0.9,1.2) Wm -2 ] to the global ocean average during the 2000-2015 period. Most of this extra heat warmed the ocean, and a comparatively small fraction went into sea ice melt. Poleward energy transports and radiation contributed to this energy increase at varying strengths. On a seasonal scale, stronger radiative energy input during summer associated with the ice-albedo feedback enhances seasonal oceanic heat uptake and sea ice melt. In return, lower sea ice extent and higher sea surface temperatures lead to enhanced heat release from the ocean during fall. This weakens meridional temperature gradients, consequently reducing atmospheric energy transports into the polar cap. The seasonal cycle of the Arctic energy budget is thus amplified, whereas the Arctic's long-term energy imbalance is close to the global mean.

Magnetic charges suppress effects of anisotropy in polycrystalline soft ferromagnetic materials

NASA Astrophysics Data System (ADS)

Arrott, Anthony S.; Williams, Conrad M.; Negusse, Ezana

2018-05-01

Micromagnetic simulations of polycrystalline iron washers show that grain boundary charges, ρ = -div M, suppress bad effects of magnetocrystalline anisotropy. A single domain wall divides the washer into two domains with opposite magnetization; M is almost = ± Ms ϕ, where ϕ circulates about the hole in the washer. There is a ripple structure. M tilts back and forth toward the inner and outer surfaces. Magnetic charge densities, σm = n.M, on the surfaces keep M at the surfaces very close to lying in the surfaces. The exchange ɛx and magnetostatic ɛd energy densities try to keep M parallel to the surfaces throughout the washer, except at the domain wall. An anisotropy energy in each grain is reduced linearly in the angle of rotation away from the circulating pattern towards the nearest anisotropy axis. Both ɛx and ɛd near grain boundaries increase as the square of these angles. Anisotropy wins for small rotations. However, the coefficients of the positive quadratic terms are so much larger than the coefficients of the negative linear terms that the rotations are quite small. If the height of the washer is sufficiently greater than 300 nm, M in the washer no longer acts as it would in a thin film. If 300 nm washers are stacked with a spacing of 4 nm, the ripple structure is not lost. The stacked washers can then be used as the core of a transformer. The most remarkable effect is that starting with M = Ms ϕ everywhere, the reversal of M by the field from a current along the z-axis produces a single domain wall. It is stable even in zero field because the wall has Néel caps that act as springs against the surfaces. The suppression of crystalline anisotropy in polycrystalline iron also occurs for geometries other than the toroid; some might be better for creating transformers.

May 2013 Groundwater and Surface Water Sampling at the Rio Blanco, Colorado, Site (Data Validation Package)

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

Hutton, Rick

2013-10-01

Annual sampling was conducted at the Rio Blanco, Colorado, site for the Long-Term Hydrologic Monitoring Program May 14-16, 2013, to monitor groundwater and surface water for potential radionuclide contamination. Sampling and analyses were conducted as specified in Sampling and Analysis Plan for the U.S. Department of Energy Office of Legacy Management Sites (LMS/PRO/S04351, continually updated). A duplicate sample was collected from location CER #1 Black Sulphur. Samples were analyzed for gamma-emitting radionuclides by high-resolution gamma spectrometry and for tritium using the conventional and enrichment methods.

WIRE: Weather Intelligence for Renewable Energies

NASA Astrophysics Data System (ADS)

Heimo, A.; Cattin, R.; Calpini, B.

2010-09-01

Renewable energies such as wind and solar energy will play an important, even decisive role in order to mitigate and adapt to the projected dramatic consequences to our society and environment due to climate change. Due to shrinking fossil resources, the transition to more and more renewable energy shares is unavoidable. But, as wind and solar energy are strongly dependent on highly variable weather processes, increased penetration rates will also lead to strong fluctuations in the electricity grid which need to be balanced. Proper and specific forecasting of ‘energy weather' is a key component for this. Therefore, it is today appropriate to scientifically address the requirements to provide the best possible specific weather information for forecasting the energy production of wind and solar power plants within the next minutes up to several days. Towards such aims, Weather Intelligence will first include developing dedicated post-processing algorithms coupled with weather prediction models and with past and/or online measurement data especially remote sensing observations. Second, it will contribute to investigate the difficult relationship between the highly intermittent weather dependent power production and concurrent capacities such as transport and distribution of this energy to the end users. Selecting, resp. developing surface-based and satellite remote sensing techniques well adapted to supply relevant information to the specific post-processing algorithms for solar and wind energy production short-term forecasts is a major task with big potential. It will lead to improved energy forecasts and help to increase the efficiency of the renewable energy productions while contributing to improve the management and presumably the design of the energy grids. The second goal will raise new challenges as this will require first from the energy producers and distributors definitions of the requested input data and new technologies dedicated to the management of power plants and electricity grids and second from the meteorological measurement community to deliver suitable, short term high quality forecasts to fulfill these requests with emphasis on highly variable weather conditions and spatially distributed energy productions often located in complex terrain. This topic has been submitted for a new COST Action under the title "Short-Term High Resolution Wind and Solar Energy Production Forecasts".

Castable Cement Can Prevent Molten-Salt Corrosion in CSP

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

2016-09-01

NREL's study demonstrated that castable cements on metals are a protective barrier that can prevent permeation of molten salts toward metallic surfaces. The silica-based castable cement Aremco 645-N, when sprayed with boron nitride, can protect containment metallic alloys from attack by molten chlorides at high temperatures (650 degrees C) in short-term tests. Improved thermal energy storage technology could increase the performance of CSP and reduce costs, helping to reach the goal of the U.S. Department of Energy's SunShot Initiative to make solar cost-competitive with other non-renewable sources of electricity by 2020.

Analysis of the compressibility of a finite symmetrical nucleus in terms of a simple, analytically tractable model

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

Maheswari, V.S.U.; Ramamurthy, V.S.; Satpathy, L.

1992-12-01

The liquid-drop model type expansion of the finite nuclear compressibility coefficients {ital K}{sub {ital A}} is studied in an energy density formalism, using a leptodermous expansion of the energies. It is found that the effective curvature compressibility coefficient {ital K}{sub {ital c}} is always negative for Skyrme type forces. It is also shown that the unexpectedly large value of about {minus}800 MeV of the surface compressibility coefficient {ital K}{sub {ital s}} found by Sharma {ital et} {ital al}. is an artifact of their analysis procedure.

Quantification and mapping of urban fluxes under climate change: Application of WRF-SUEWS model to Greater Porto area (Portugal)

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

Rafael, S., E-mail: sandra.rafael@ua.pt

Climate change and the growth of urban populations are two of the main challenges facing Europe today. These issues are linked as climate change results in serious challenges for cities. Recent attention has focused on how urban surface-atmosphere exchanges of heat and water will be affected by climate change and the implications for urban planning and sustainability. In this study energy fluxes for Greater Porto area, Portugal, were estimated and the influence of the projected climate change evaluated. To accomplish this, the Weather Research and Forecasting Model (WRF) and the Surface Urban Energy and Water Balance Scheme (SUEWS) were appliedmore » for two climatological scenarios: a present (or reference, 1986–2005) scenario and a future scenario (2046–2065), in this case the Representative Concentration Pathway RCP8.5, which reflects the worst set of expectations (with the most onerous impacts). The results show that for the future climate conditions, the incoming shortwave radiation will increase by around 10%, the sensible heat flux around 40% and the net storage heat flux around 35%. In contrast, the latent heat flux will decrease about 20%. The changes in the magnitude of the different fluxes result in an increase of the net all-wave radiation by 15%. The implications of the changes of the energy balance on the meteorological variables are discussed, particularly in terms of temperature and precipitation. - Highlights: • Assessment of energy fluxes behaviour under past period and medium-term climate change projection. • Evaluation of climate change at urban scale. • Meteorological variables alters the partitioning of the energy fluxes. • Changes in the partition of the annual energy balance are found between the two analysed periods. • Increase in the magnitude of sensible and storage heat fluxes.« less

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

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.

Energy transfers in internal tide generation, propagation and dissipation in the deep ocean

NASA Astrophysics Data System (ADS)

Floor, J. W.; Auclair, F.; Marsaleix, P.

The energy transfers associated with internal tide (IT) generation by a semi-diurnal surface tidal wave impinging on a supercritical meridionally uniform deep ocean ridge on the f-plane, and subsequent IT-propagation are analysed using the Boussinesq, free-surface, terrain-following ocean model Symphonie. The energy diagnostics are explicitly based on the numerical formulation of the governing equations, permitting a globally conservative, high-precision analysis of all physical and numerical/artificial energy transfers in a sub-domain with open lateral boundaries. The net primary energy balances are quantified using a moving average of length two tidal periods in a simplified control simulation using a single time-step, minimal diffusion, and a no-slip sea floor. This provides the basis for analysis of enhanced vertical and horizontal diffusion and a free-slip bottom boundary condition. After a four tidal period spin-up, the tidally averaged (net) primary energy balance in the generation region, extending ±20 km from the ridge crest, shows that the surface tidal wave loses approximately C = 720 W/m or 0.3% of the mean surface tidal energy flux (2.506 × 10 5 W/m) in traversing the ridge. This corresponds mainly to the barotropic-to-baroclinic energy conversion due to stratified flow interaction with sloping topography. Combined with a normalised net advective flux of baroclinic potential energy of 0.9 × C this causes a net local baroclinic potential energy gain of 0.72 × C and a conversion into baroclinic kinetic energy through the baroclinic buoyancy term of 1.18 × C. Tidally averaged, about 1.14 × C is radiated into the abyssal ocean through the total baroclinic flux of internal pressure associated with the IT- and background density field. This total baroclinic pressure flux is therefore not only determined by the classic linear surface-to-internal tide conversion, but also by the net advection of baroclinic (background) potential energy, indicating the importance of local processes other than linear IT-motion. In the propagation region (PR), integrated over the areas between 20 and 40 km from the ridge crest, the barotropic and baroclinic tide are decoupled. The net incoming total baroclinic pressure flux is balanced by local potential energy gain and outward baroclinic flux of potential energy associated with the total baroclinic density. The primary net energy balances are robust to changes in the vertical diffusion coefficient, whereas relatively weak horizontal diffusion significantly reduces the outward IT energy flux. Diapycnal mixing due to vertical diffusion causes an available potential energy loss of about 1% of the total domain-averaged potential energy gain, which matches {km-1}/{km}ρ0KVN2 to within 0.5%, for km linearly distributed grid-levels and constant background density ρ0, vertical diffusivity ( KV) and buoyancy frequency ( N).

Instantaneous and daily values of the surface energy balance over agricultural fields using remote sensing and a reference field in an arid environment

USGS Publications Warehouse

Kustas, William P.; Moran, M.S.; Jackson, R. D.; Gay, L.W.; Duell, L.F.W.; Kunkel, K.E.; Matthias, A.D.

1990-01-01

Remotely sensed surface temperature and reflectance in the visible and near infrared wavebands along with ancilliary meteorological data provide the capability of computing three of the four surface energy balance components (i.e., net radiation, soil heat flux, and sensible heat flux) at different spatial and temporal scales. As a result, under nonadvective conditions, this enables the estimation of the remaining term (i.e., the latent heat flux). One of the practical applications with this approach is to produce evapotranspiration (ET) maps for agricultural regions which consist of an array of fields containing different crops at varying stages of growth and soil moisture conditions. Such a situation exists in the semiarid southwest at the University of Arizona Maricopa Agricultural Center, south of Phoenix. For one day (14 June 1987), surface temperature and reflectance measurements from an aircraft 150 m above ground level (agl) were acquired over fields from zero to nearly full cover at four times between 1000 MST and 1130 MST. The diurnal pattern of the surface energy balance was measured over four fields, which included alfalfa at 60% cover, furrowed cotton at 20% and 30% cover, and partially plowed what stubble. Instantaneous and daily values of ET were estimated for a representative area around each flux site with an energy balance model that relies on a reference ET. This reference value was determined with remotely sensed data and several meteorological inputs. The reference ET was adjusted to account for the different surface conditions in the other fields using only remotely sensed variables. A comparison with the flux measurements suggests the model has difficulties with partial canopy conditions, especially related to the estimation of the sensible heat flux. The resulting errors for instantaneous ET were on the order of 100 W m-2 and for daily values of order 2 mm day-1. These findings suggest future research should involve development of methods to account for the variability of meteorological parameters brought about by changes in surface conditions and improvements in the modeling of sensible heat transfer across the surface-atmosphere interface for partial canopy conditions using remote sensing information. ?? 1990.

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.

Mechanisms for Covalent Immobilization of Horseradish Peroxidase on Ion-Beam-Treated Polyethylene

PubMed Central

Kondyurin, Alexey V.; Naseri, Pourandokht; Tilley, Jennifer M. R.; Nosworthy, Neil J.; Bilek, Marcela M. M.; McKenzie, David R.

2012-01-01

The surface of polyethylene was modified by plasma immersion ion implantation. Structure changes including carbonization and oxidation were observed. High surface energy of the modified polyethylene was attributed to the presence of free radicals on the surface. The surface energy decay with storage time after treatment was explained by a decay of the free radical concentration while the concentration of oxygen-containing groups increased with storage time. Horseradish peroxidase was covalently attached onto the modified surface by the reaction with free radicals. Appropriate blocking agents can block this reaction. All aminoacid residues can take part in the covalent attachment process, providing a universal mechanism of attachment for all proteins. The native conformation of attached protein is retained due to hydrophilic interactions in the interface region. The enzymatic activity of covalently attached protein remained high. The long-term activity of the modified layer to attach protein is explained by stabilisation of unpaired electrons in sp2 carbon structures. A high concentration of free radicals can give multiple covalent bonds to the protein molecule and destroy the native conformation and with it the catalytic activity. The universal mechanism of protein attachment to free radicals could be extended to various methods of radiation damage of polymers. PMID:24278665

Engineering the Re-Entrant Hierarchy and Surface Energy of PDMS-PVDF Membrane for Membrane Distillation Using a Facile and Benign Microsphere Coating.

PubMed

Lee, Eui-Jong; Deka, Bhaskar Jyoti; Guo, Jiaxin; Woo, Yun Chul; Shon, Ho Kyong; An, Alicia Kyoungjin

2017-09-05

To consolidate the position of membrane distillation (MD) as an emerging membrane technology that meets global water challenges, it is crucial to develop membranes with ideal material properties. This study reports a facile approach for a polyvinylidene fluoride (PVDF) membrane surface modification that is achieved through the coating of the surface with poly(dimethylsiloxane) (PDMS) polymeric microspheres to lower the membrane surface energy. The hierarchical surface of the microspheres was built without any assistance of a nano/microcomposite by combining the rapid evaporation of tetrahydrofuran (THF) and the phase separation from condensed water vapor. The fabricated membrane exhibited superhydrophobicity-a high contact angle of 156.9° and a low contact-angle hysteresis of 11.3°-and a high wetting resistance to seawater containing sodium dodecyl sulfate (SDS). Compared with the control PVDF-hexafluoropropylene (HFP) single-layer nanofiber membrane, the proposed fabricated membrane with the polymeric microsphere layer showed a smaller pore size and higher liquid entry pressure (LEP). When it was tested for the direct-contact MD (DCMD) in terms of the desalination of seawater (3.5% of NaCl) containing SDS of a progressively increased concentration, the fabricated membrane showed stable desalination and partial wetting for the 0.1 and 0.2 mM SDS, respectively.

The Sapphire (0001) Surface, Clean and with d-metal Overlayers: Density Functional - LDA Results

NASA Astrophysics Data System (ADS)

Verdozzi, C.; Jennison, D. R.; Schultz, P. A.; Sears, M. P.

1998-03-01

Previous theoretical work for the a-Al2O3(0001) surface mostly used very thin slabs, and limited theoretical information is available on the binding of metal overlayers. Also, no systematic information is available about the dependence of the metal-ceramic interaction on metal coverage. We present here results using the local density approximation for the structural and electronic properties of the a-Al2O3(0001) surface, with and without d-metal overlayers Pt, Ag, Cu, and with sufficiently thick slabs to find the bottom of the unusually large and deep surface relaxation in this material. Our thick slab site-optimized calculations are performed for 1, 2/3 and 1/3 monolayer (ML) coverage. The adhesion energy and the nature of the interfacial bond vary greatly with metal coverage and can be understood in terms of the relative roles of the surface Madelung potential and the strength of the lateral metal-metal bond. Our study should in principle succeed in bracketing the phenomenology of adhesion and wetting at least for the right-most part of the d-metal periodic table. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract DE-AC04-94AL85000. Corresponding author: claudio@sandia.gov.

The evaluation of evaporation by infrared thermography: A critical analysis of the measurements on the Crau test site. [France

NASA Technical Reports Server (NTRS)

Seguin, B.; Petit, V.; Devillard, R.; Reich, P.; Thouy, G. (Principal Investigator)

1980-01-01

Evapotranspiration was calculated for both the dry and irrigated zone by four methods which were compared with the energy balance method serving as a reference. Two methods did not involve the surface temperature. They are ETR(n) = R(n), liable to be valid under wet conditions and ET(eq) = (delta/delta + gamma) R(n) i.e, the first term of Penman's equation, adapted to moderately dry conditions. The methods using surface temperature were the combined energy balance aerodynamic approach and a simplified approach proposed by Jackson et al. Tests show the surface temperature methods give relatively satisfactory results both in the dry and wet zone, with a precision of 10% to 15% compared with the reference method. As was to be expected, ET(eq) gave satisfactory results only in the dry zone and ET(Rn) in the irrigated zone. Thermography increased the precision in the estimate of ET relative to the most suitable classical method by 5% to 8% and is equally suitable for both dry and wet conditions. The Jackson method does not require extensive ground measurements and the evaluation of the surface roughness.

CAUSES: Clouds Above the United States and Errors at the Surface

NASA Astrophysics Data System (ADS)

Ma, H. Y.; Klein, S. A.; Xie, S.; Morcrette, C. J.; Van Weverberg, K.; Zhang, Y.; Lo, M. H.

2015-12-01

The Clouds Above the United States and Errors at the Surface (CAUSES) is a new joint Global Atmospheric System Studies/Regional and Global Climate model/Atmospheric System Research (GASS/RGCM/ASR) intercomparison project to evaluate the central U.S. summertime surface warm biases seen in many weather and climate models. The main focus is to identify the role of cloud, radiation, and precipitation processes in contributing to surface air temperature biases. In this project, we use short-term hindcast approach and examine the growth of the error as a function of hindcast lead time. The study period covers from April 1 to August 31, 2011, which also covers the entire Midlatitude Continental Convective Clouds Experiment (MC3E) campaign. Preliminary results from several models will be presented. (http://portal.nersc.gov/project/capt/CAUSES/) (This study is funded by the RGCM and ASR programs of the U.S. Department of Energy as part of the Cloud-Associated Parameterizations Testbed. This work is performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. LLNL-ABS-658017)

CAUSES: Clouds Above the United States and Errors at the Surface

NASA Astrophysics Data System (ADS)

Ma, H. Y.; Klein, S. A.; Xie, S.; Zhang, Y.; Morcrette, C. J.; Van Weverberg, K.; Petch, J.; Lo, M. H.

2014-12-01

The Clouds Above the United States and Errors at the Surface (CAUSES) is a new joint Global Atmospheric System Studies/Regional and Global Climate model/Atmospheric System Research (GASS/RGCM/ASR) intercomparison project to evaluate the central U.S. summertime surface warm biases seen in many weather and climate models. The main focus is to identify the role of cloud, radiation, and precipitation processes in contributing to surface air temperature biases. In this project, we use short-term hindcast approach and examine the growth of the error as a function of hindcast lead time. The study period covers from April 1 to August 31, 2011, which also covers the entire Midlatitude Continental Convective Clouds Experiment (MC3E) campaign. Preliminary results from several models will be presented. (http://portal.nersc.gov/project/capt/CAUSES/) (This study is funded by the RGCM and ASR programs of the U.S. Department of Energy as part of the Cloud-Associated Parameterizations Testbed. This work is performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. LLNL-ABS-658017)

Response of water temperature to surface wave effects in the Baltic Sea: simulations with the coupled NEMO-WAM model

NASA Astrophysics Data System (ADS)

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

2016-04-01

The effects of wind waves on the Baltic Sea water temperature has been studied by coupling the hydrodynamical model NEMO with the wave model WAM. The wave forcing terms that have been taken into consideration are: Stokes-Coriolis force, seastate dependent energy flux and sea-state dependent momentum flux. The combined role of these processes as well as their individual contributions on simulated temperature is analysed. The results indicate a pronounced effect of waves on surface temperature, on the distribution of vertical temperature and on upwellinǵs. In northern parts of the Baltic Sea a warming of the surface layer occurs in the wave included simulations. This in turn reduces the cold bias between simulated and measured data. The warming is primarily caused by sea-state dependent energy flux. Wave induced cooling is mostly observed in near coastal areas and is mainly due to Stokes-Coriolis forcing. The latter triggers effect of intensifying upwellings near the coasts, depending on the direction of the wind. The effect of sea-state dependent momentum flux is predominantly to warm the surface layer. During the summer the wave induced water temperature changes were up to 1 °C.

Processes Affecting the Annual Surface Energy Budget at High-Latitude Terrestrial Sites

NASA Astrophysics Data System (ADS)

Persson, P. O. G.; Stone, R. S.; Grachev, A.; Matrosova, L.

2012-04-01

Instrumentation at four Study of Environmental Arctic Change (SEARCH) sites (Barrow, Eureka, Alert, and Tiksi) have been enhanced in the past 6 years, including during the 2007-2008 IPY. Data from these sites are used to investigate the annual cycle of the surface energy budget (SEB), its coupling to atmospheric processes, and for Alert, its interannual variability. The comprehensive data sets are useful for showing interactions between the atmosphere, surface, and soil at high temporal resolution throughout the annual cycle. Processes that govern the SEB variability at each site are identified, and their impacts on the SEB are quantified. For example, mesoscale modulation of the SEB caused by forcing from the local terrain (downslope wind events) and coastlines (sea and land breezes) are significant at Alert and Eureka, with these processes affecting both radiative, turbulent, and ground heat flux terms in the SEB. Sub-seasonal and interannual variations in atmospheric processes and SEB impact soil thermal structures, such as the depth and timing of the summer active layer. These analyses provide an improved understanding of the processes producing changes in surface and soil temperature, linking them through the SEB as affected by atmospheric processes.

[Interaction of surface-active base with fraction of membrane-bound Williams's protons].

PubMed

Iaguzhinskiĭ, L S; Motovilov, K A; Volkov, E M; Eremeev, S A

2013-01-01

In the process of mitochondrial respiratory H(+)-pumps functioning, the fraction membrane-bound protons (R-protons), which have an excess of free energy is formed. According to R.J. Williams this fraction is included as energy source in the reaction of ATP synthesis. Previously, in our laboratory was found the formation of this fraction was found in the mitochondria and on the outer surface of mitoplast. On the mitoslast model we strictly shown that non-equilibrium R-proton fraction is localized on the surface of the inner mitochondrial membrane. In this paper a surface-active compound--anion of 2,4,6-trichloro-3-pentadecylphenol (TCP-C15) is described, which selectively interacts with the R-protons fraction in mitochondria. A detailed description of the specific interaction of the TCP-C15 with R-protons fraction in mitochondria is presented. Moreover, in this work it was found that phosphate transport system reacts with the R-protons fraction in mitochondria and plays the role of the endogenous volume regulation system of this fraction. The results of experiments are discussed in the terms of a local coupling model of the phosphorylation mechanism.

Recent Developments and Applications of the MMPBSA Method

PubMed Central

Wang, Changhao; Greene, D'Artagnan; Xiao, Li; Qi, Ruxi; Luo, Ray

2018-01-01

The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) approach has been widely applied as an efficient and reliable free energy simulation method to model molecular recognition, such as for protein-ligand binding interactions. In this review, we focus on recent developments and applications of the MMPBSA method. The methodology review covers solvation terms, the entropy term, extensions to membrane proteins and high-speed screening, and new automation toolkits. Recent applications in various important biomedical and chemical fields are also reviewed. We conclude with a few future directions aimed at making MMPBSA a more robust and efficient method. PMID:29367919

Singularity formations for a surface wave model

NASA Astrophysics Data System (ADS)

Castro, Angel; Córdoba, Diego; Gancedo, Francisco

2010-11-01

In this paper we study the Burgers equation with a nonlocal term of the form Hu where H is the Hilbert transform. This system has been considered as a quadratic approximation for the dynamics of a free boundary of a vortex patch (see Biello and Hunter 2010 Commun. Pure Appl. Math. LXIII 0303-36 Marsden and Weinstein 1983 Physica D 7 305-23). We prove blowup in finite time for a large class of initial data with finite energy. Considering a more general nonlocal term, of the form ΛαHu for 0 < α < 1, finite time singularity formation is also shown.

Fabrication of long-term stable superoleophobic surface based on copper oxide/cobalt oxide with micro-nanoscale hierarchical roughness

NASA Astrophysics Data System (ADS)

Barthwal, Sumit; Lim, Si-Hyung

2015-02-01

We have demonstrated a simple and cost-effective technique for the large-area fabrication of a superoleophobic surface using copper as a substrate. The whole process included three simple steps: First, the copper substrate was oxidized under hot alkaline conditions to fabricate flower-like copper oxide microspheres by heating at a particular temperature for an interval of time. Second, the copper-oxide-covered copper substrate was further heated in a solution of cobalt nitrate and ammonium nitrate in the presence of an ammonia solution to fabricate cobalt oxide nanostructures. We applied this second step to increase the surface roughness because it is an important criterion for improved superoleophobicity. Finally, to reduce the surface energy of the fabricated structures, the surfaces were chemically modified with perfluorooctyltrichlorosilane. Contact-angle measurements indicate that the micro-nano binary (MNB) hierarchical structures fabricated on the copper substrate became super-repellent toward a broad range of liquids with surface tension in the range of 21.5-72 mN/m. In an attempt to significantly improve the superoleophobic property of the surface, we also examined and compared the role of nanostructures in MNB hierarchical structures with only micro-fabricated surfaces. The fabricated MNB hierarchical structures also displays thermal stability and excellent long-term stability after exposure in air for more than 9 months. Our method might provide a general route toward the preparation of novel hierarchical films on metal substrates for various industrial applications.

Ultrafast Dynamics of Energetic Materials

DTIC Science & Technology

2014-01-23

redistributed in condensed-phase materials. In this subproject we developed a technique termed three-dimensional IR- Raman spectroscopy that allowed us to...Fang, 2011, “The distribution of local enhancement factors in surface enhanced Raman -active substrates and the vibrational dynamics in the liquid phase...3. (invited) “Vibrational energy and molecular thermometers in liquids: Ultrafast IR- Raman spectroscopy”, Brandt C. Pein and Dana D. Dlott, To

Designing Free Energy Surfaces That Match Experimental Data with Metadynamics

DOE PAGES

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

2015-04-30

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

The effect of the averaged structural and energetic features on the cohesive energy of nanocrystals

NASA Astrophysics Data System (ADS)

Ali Safaei

2010-03-01

The size dependency of the cohesive energy of nanocrystals is obtained in terms of their averaged structural and energetic properties, which are in direct proportion with their cohesive energies. The significance of the effect of the geometrical shape of nanoparticles on their thermal stability has been discussed. The model has been found to have good prediction for the case of Cu and Al nanoparticles, with sizes in the ranges of 1-22 nm and 2-22 nm, respectively. Defining a new parameter, named as the surface-to-volume energy-contribution ratio, the relative thermal stabilities of different nanoclusters and their different surface-crystalline faces are discussed and compared to the molecular dynamic (MD) simulation results of copper nanoclusters. Finally, based on the size dependency of the cohesive energy, a formula for the size-dependent diffusion coefficient has been presented which includes the structural and energetic effects. Using this formula, the faster-than-expected interdiffusion/alloying of Au(core)-Ag(shell) nanoparticles with the core-shell structure, the Au-core diameter of 20 nm and the Ag-shell thickness of 2.91 nm, has been discussed and the calculated diffusion coefficient has been found to be consistent with its corresponding experimental value.

Designing free energy surfaces that match experimental data with metadynamics.

PubMed

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

2015-06-09

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

Progress in calculating the potential energy surface of H3+.

PubMed

Adamowicz, Ludwik; Pavanello, Michele

2012-11-13

The most accurate electronic structure calculations are performed using wave function expansions in terms of basis functions explicitly dependent on the inter-electron distances. In our recent work, we use such basis functions to calculate a highly accurate potential energy surface (PES) for the H(3)(+) ion. The functions are explicitly correlated Gaussians, which include inter-electron distances in the exponent. Key to obtaining the high accuracy in the calculations has been the use of the analytical energy gradient determined with respect to the Gaussian exponential parameters in the minimization of the Rayleigh-Ritz variational energy functional. The effective elimination of linear dependences between the basis functions and the automatic adjustment of the positions of the Gaussian centres to the changing molecular geometry of the system are the keys to the success of the computational procedure. After adiabatic and relativistic corrections are added to the PES and with an effective accounting of the non-adiabatic effects in the calculation of the rotational/vibrational states, the experimental H(3)(+) rovibrational spectrum is reproduced at the 0.1 cm(-1) accuracy level up to 16,600 cm(-1) above the ground state.

Pyridine adsorption and diffusion on Pt(111) investigated with density functional theory

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

Kolsbjerg, Esben L.; Groves, Michael N.; Hammer, Bjørk, E-mail: hammer@phys.au.dk

2016-04-28

The adsorption, diffusion, and dissociation of pyridine, C{sub 5}H{sub 5}N, on Pt(111) are investigated with van der Waals-corrected density functional theory. An elaborate search for local minima in the adsorption potential energy landscape reveals that the intact pyridine adsorbs with the aromatic ring parallel to the surface. Piecewise interconnections of the local minima in the energy landscape reveal that the most favourable diffusion path for pyridine has a barrier of 0.53 eV. In the preferred path, the pyridine remains parallel to the surface while performing small single rotational steps with a carbon-carbon double bond hinged above a single Pt atom.more » The origin of the diffusion pathway is discussed in terms of the C{sub 2}–Pt π-bond being stronger than the corresponding CN–Pt π-bond. The energy barrier and reaction enthalpy for dehydrogenation of adsorbed pyridine into an adsorbed, upright bound α-pyridyl species are calculated to 0.71 eV and 0.18 eV, respectively (both zero-point energy corrected). The calculations are used to rationalize previous experimental observations from the literature for pyridine on Pt(111).« less

Formation of different micro-morphologies from VO2 and ZnO crystallization using macro-porous silicon substrates

NASA Astrophysics Data System (ADS)

Salazar-Kuri, U.; Antúnez, E. E.; Estevez, J. O.; Olive-Méndez, Sion F.; Silva-González, N. R.; Agarwal, V.

2017-05-01

Square-shaped macropores produced by electrochemical anodization of n- and p-type Si wafers have been used as centers of nucleation to crystallize VO2 and ZnO. Substrate roughness dependent formation of different morphologies is revealed in the form of squared particles, spheres, bars and ribbons in the case of VO2 and hexagonal piles and spheres in the case of ZnO, have been observed.The presence of nano-/micro-metric crystals was studied through field emission scanning electron microscopy and energy dispersive X-ray spectroscopy mapping. Crystal structure of metal oxides was confirmed by micro-Raman spectroscopy. The growth of the different morphologies has been explained in terms of the surface free energy of a bare Si/SiO2 substrate and its modification originated from the roughness of the surface and of the walls of the porous substrates. This energy plays a crucial role on the minimization of the required energy to induce heterogeneous nucleation and crystal growth. Present work strengthens and provides an experimental evidence of roughness dependent metal oxide crystal growth with well-defined habits from pore corners and rough sides of the pore walls, similar to already reported protein crystals.

Coupled interactions between tungsten surfaces and transient high-heat-flux deuterium plasmas

NASA Astrophysics Data System (ADS)

Takamura, S.; Uesugi, Y.

2015-03-01

Fundamental studies on the interactions between transient deuterium-plasma heat pulses and tungsten surfaces were carried out in terms of electrical, mechanical and thermal response in a compact plasma device AIT-PID (Aichi Institute of Technology-Plasma Irradiation Device). Firstly, electron-emission-induced surface-temperature increase is discussed in the surface-temperature range near tungsten's melting point, which is accomplished by controlling the sheath voltage and power transmission factor. Secondly, anomalous penetration of tungsten atomic efflux into the surrounding plasma was observed in addition to a normal layered population; it is discussed in terms of the effect of substantial tungsten influx into the deuterium plasma, which causes dissipation of plasma electron energy. Thirdly, a momentum input from pulsed plasma onto a tungsten target was observed visually. The force is estimated numerically by the accelerated ion flow to the target as well as the reaction of tungsten-vapour efflux. Finally, a discussion follows on the effects of the plasma heat pulses on the morphology of tungsten surface (originally a helium-induced ‘fuzzy’ nanostructure). A kind of bifurcated effect is obtained: melting and annealing. Open questions remain for all the phenomena observed, although sheath-voltage-dependent plasma-heat input may be a key parameter. Discussions on all these phenomena are provided by considering their implications to tokamak fusion devices.

Rattler model of the boson peak at silica surfaces.

PubMed

Steurer, Wolfram; Tosatti, Erio

2012-10-28

Recent experiments unveiled two new aspects of the low-energy excitation spectrum of silica glass--commonly termed as the "boson peak" region. The first is that at low temperature the silica surface exhibits a different, softer boson peak than the bulk. The second is a giant thermal blueshift of the surface boson peak frequency causing it to cross and overcome the bulk peak with increasing temperature. Here we present a simple lattice model that reproduces this behavior in all its aspects. Each site consists of rigid tetrahedral units softly connected so as to be able to rotate anharmonically as "rattlers" in their cages. As shown by simulations, the model dynamics exhibits a boson-like peak, which has lower frequency at the surface where rattlers have a weaker restoring force. Upon heating however the larger angular freedom of surface units allows them to rattle more than in the bulk, leading to a steeper frequency increase similar to experiment.

Exoelectron emission from a clean, annealed magnesium single crystal during oxygen adsorption

NASA Technical Reports Server (NTRS)

Ferrante, J.

1976-01-01

Exoelectron emission was observed from a clean, annealed Mg (0001) surface during oxygen and chlorine adsorption at pressures of 6.5x10 0.00001- N/sq m and lower. the studies were performed in an ultrahigh vacuum system. The crystals were cleaned by argon ion bombardment and annealed at 300 C. Auger electron spectroscopy was used to verify surface cleanliness, and low energy electron diffraction was used to verify that the surface was annealed. The emission was found to be oxygen arrival rate dependent. Two peaks were observed in the electron emission with exposure. Evidence is presented that the formation of the second peak corresponds to oxidation of the Mg surface. No emission was observed from clean aluminum during adsorption. Results verify that electron emission occurs from a strain free surface simply upon adsorption of oxygen. A qualitative explanation for the mechanisms of emission in terms of chemical effects is presented.

Uncertainties of Large-Scale Forcing Caused by Surface Turbulence Flux Measurements and the Impacts on Cloud Simulations at the ARM SGP Site

NASA Astrophysics Data System (ADS)

Tang, S.; Xie, S.; Tang, Q.; Zhang, Y.

2017-12-01

Two types of instruments, the eddy correlation flux measurement system (ECOR) and the energy balance Bowen ratio system (EBBR), are used at the Atmospheric Radiation Measurement (ARM) program Southern Great Plains (SGP) site to measure surface latent and sensible fluxes. ECOR and EBBR typically sample different land surface types, and the domain-mean surface fluxes derived from ECOR and EBBR are not always consistent. The uncertainties of the surface fluxes will have impacts on the derived large-scale forcing data and further affect the simulations of single-column models (SCM), cloud-resolving models (CRM) and large-eddy simulation models (LES), especially for the shallow-cumulus clouds which are mainly driven by surface forcing. This study aims to quantify the uncertainties of the large-scale forcing caused by surface turbulence flux measurements and investigate the impacts on cloud simulations using long-term observations from the ARM SGP site.

Bio-inspired dewetted surfaces based on SiC/Si interlocked structures for enhanced-underwater stability and regenerative-drag reduction capability

PubMed Central

Lee, By Junghan; Zhang, Zhuo; Baek, Seunghyun; Kim, Sangkuk; Kim, Donghyung; Yong, Kijung

2016-01-01

Drag reduction has become a serious issue in recent years in terms of energy conservation and environmental protection. Among diverse approaches for drag reduction, superhydrophobic surfaces have been mainly researched due to their high drag reducing efficiency. However, due to limited lifetime of plastron (i.e., air pockets) on superhydrophobic surfaces in underwater, the instability of dewetted surfaces has been a sticking point for practical applications. This work presents a breakthrough in improving the underwater stability of superhydrophobic surfaces by optimizing nanoscale surface structures using SiC/Si interlocked structures. These structures have an unequaled stability of underwater superhydrophobicity and enhance drag reduction capabilities,with a lifetime of plastron over 18 days and maximum velocity reduction ratio of 56%. Furthermore, through photoelectrochemical water splitting on a hierarchical SiC/Si nanostructure surface, the limited lifetime problem of air pockets was overcome by refilling the escaping gas layer, which also provides continuous drag reduction effects. PMID:27095674

Molecular modelling study of changes induced by netropsin binding to nucleosome core particles.

PubMed Central

Pérez, J J; Portugal, J

1990-01-01

It is well known that certain sequence-dependent modulators in structure appear to determine the rotational positioning of DNA on the nucleosome core particle. That preference is rather weak and could be modified by some ligands as netropsin, a minor-groove binding antibiotic. We have undertaken a molecular modelling approach to calculate the relative energy of interaction between a DNA molecule and the protein core particle. The histones particle is considered as a distribution of positive charges on the protein surface that interacts with the DNA molecule. The molecular electrostatic potentials for the DNA, simulated as a discontinuous cylinder, were calculated using the values for all the base pairs. Computing these parameters, we calculated the relative energy of interaction and the more stable rotational setting of DNA. The binding of four molecules of netropsin to this model showed that a new minimum of energy is obtained when the DNA turns toward the protein surface by about 180 degrees, so a new energetically favoured structure appears where netropsin binding sites are located facing toward the histones surface. The effect of netropsin could be explained in terms of an induced change in the phasing of DNA on the core particle. The induced rotation is considered to optimize non-bonded contacts between the netropsin molecules and the DNA backbone. PMID:2165249

Measurement of evapotranspiration with combined reflective and thermal infrared radiance observations

NASA Technical Reports Server (NTRS)

Hope, Allen S.

1993-01-01

The broad goal of the research summarized in this report was 'To facilitate the evaluation of regional evapotranspiration (ET) through the combined use of solar reflective and thermal infrared radiance observations.' The specific objectives stated by Goward and Hope (1986) were to: (1) investigate the nature of the relationship between surface temperature (T(sub S)) and the normalized difference vegetation index (NDVI) and develop an understanding of this relationship in terms of energy exchange processes, particularly latent flux heat (LE); (2) develop procedures to estimate large area LE using combined T(sub S) and NDVI observations obtained from AVHRR data; and (3) determine whether measurements derived from satellite observations relate directly to measurements made at the surface or from aircraft platforms. Both empirical and modeling studies were used to develop an understanding of the T(sub S)-NDVI relationship. Most of the modeling was based on the Tergra model as originally proposed by Goward. This model, and modified versions developed in this project, simulates the flows of water and energy in the soil-plant-atmosphere system using meteorological, soil and vegetation inputs. Model outputs are the diurnal course of soil moisture, T(sub S), LE and the other individual components of the surface energy balance.

The Role of Global Hydrologic Processes in Interannual and Long-Term Climate Variability

NASA Technical Reports Server (NTRS)

Robertson, Franklin R.

1997-01-01

The earth's climate and its variability is linked inextricably with the presence of water on our planet. El Nino / Southern Oscillation-- the major mode of interannual variability-- is characterized by strong perturbations in oceanic evaporation, tropical rainfall, and radiation. On longer time scales, the major feedback mechanism in CO2-induced global warming is actually that due to increased water vapor holding capacity of the atmosphere. The global hydrologic cycle effects on climate are manifested through influence of cloud and water vapor on energy fluxes at the top of atmosphere and at the surface. Surface moisture anomalies retain the "memory" of past precipitation anomalies and subsequently alter the partitioning of latent and sensible heat fluxes at the surface. At the top of atmosphere, water vapor and cloud perturbations alter the net amount of radiation that the earth's climate system receives. These pervasive linkages between water, radiation, and surface processes present major complexities for observing and modeling climate variations. Major uncertainties in the observations include vertical structure of clouds and water vapor, surface energy balance, and transport of water and heat by wind fields. Modeling climate variability and change on a physical basis requires accurate by simplified submodels of radiation, cloud formation, radiative exchange, surface biophysics, and oceanic energy flux. In the past, we m safely say that being "data poor' has limited our depth of understanding and impeded model validation and improvement. Beginning with pre-EOS data sets, many of these barriers are being removed. EOS platforms with the suite of measurements dedicated to specific science questions are part of our most cost effective path to improved understanding and predictive capability. This talk will highlight some of the major questions confronting global hydrology and the prospects for significant progress afforded by EOS-era measurements.

Simulation of the West African Monsoon using the MIT Regional Climate Model

NASA Astrophysics Data System (ADS)

Im, Eun-Soon; Gianotti, Rebecca L.; Eltahir, Elfatih A. B.

2013-04-01

We test the performance of the MIT Regional Climate Model (MRCM) in simulating the West African Monsoon. MRCM introduces several improvements over Regional Climate Model version 3 (RegCM3) including coupling of Integrated Biosphere Simulator (IBIS) land surface scheme, a new albedo assignment method, a new convective cloud and rainfall auto-conversion scheme, and a modified boundary layer height and cloud scheme. Using MRCM, we carried out a series of experiments implementing two different land surface schemes (IBIS and BATS) and three convection schemes (Grell with the Fritsch-Chappell closure, standard Emanuel, and modified Emanuel that includes the new convective cloud scheme). Our analysis primarily focused on comparing the precipitation characteristics, surface energy balance and large scale circulations against various observations. We document a significant sensitivity of the West African monsoon simulation to the choices of the land surface and convection schemes. In spite of several deficiencies, the simulation with the combination of IBIS and modified Emanuel schemes shows the best performance reflected in a marked improvement of precipitation in terms of spatial distribution and monsoon features. In particular, the coupling of IBIS leads to representations of the surface energy balance and partitioning that are consistent with observations. Therefore, the major components of the surface energy budget (including radiation fluxes) in the IBIS simulations are in better agreement with observation than those from our BATS simulation, or from previous similar studies (e.g Steiner et al., 2009), both qualitatively and quantitatively. The IBIS simulations also reasonably reproduce the dynamical structure of vertically stratified behavior of the atmospheric circulation with three major components: westerly monsoon flow, African Easterly Jet (AEJ), and Tropical Easterly Jet (TEJ). In addition, since the modified Emanuel scheme tends to reduce the precipitation amount, it improves the precipitation over regions suffering from systematic wet bias.

Scale Invariant Power Laws Capture the 3-D Coupling Between Water, Energy and Carbon Budgets Across River Basins of Increasing Horton-Strahler Orders in the Andes-Amazon System

NASA Astrophysics Data System (ADS)

Poveda, G.; Zapata, A. F.

2016-12-01

The Andes-Amazon system exhibits complex interactions and feedbacks between hydrological, ecological, biogeochemical and climatic factors in a broad range of temporal and spatial scales. We aim to understand the coupling existing between water, energy and carbon budgets in the Andes-Amazon system, by performing a systematic study of the system for river basins of increasing Horton-Strahler orders, from the headwaters of the Amazon River basin along the Andes (order ω=1 river sub-basins) to the low-lying larger river sub-basins (order ω=10). To that end, this works introduces a 3-D generalization of the Budyko framework that aims to link the water, energy, and Carbon budgets in river basins. The newly proposed 3-D non-dimensional space is defined by: (1) the ratio between long-term mean values of Actual Evapotranspiration (AET) and Precipitation (P), α=AET/P, representing the water balance; (2) the ratio between AET and Potential Evapotranspiration (PET), β=AET/PET, representing the energy balance; and (3) the ratio between AET and Aboveground Net Primary Productivity, δ=AET/ANPP, representing the carbon budget. We use a 3" Digital Elevation Model (DEM), which allows defining river basins with Horton-Strahler orders from 1 to 10. The long-term water, energy, and carbon budgets are estimated for increasing values of the Horton-Strahler orders during the period 1987-2007. Data sets pertaining to the water balance come from ORE-HYBAM, potential evapotranspiration (PET) from GLEAM (Global Land-surface Evaporation: the Amsterdam Methodology). Data for the energy budget are from the Surface Radiation Budget (SRB). Data for the Carbon budget (annual mean net primary productivity, ANPP, gross primary productivity, GPP, and respiration rates, Rr, come from AMAZALERT and ORCHEDEE (Organizing Carbon and Hydrology In Dynamic EcosystEms), as well as from Flux Tower Data and the LBA project. Our results show that scale invariant power-laws emerge to capture the three 2-D cross-sections of the newly proposed 3-D non-dimensional space. The scaling exponents of the identified power laws remain invariant for river basins of Horton-Strahler orders from ω=2 to ω=8. We advance to explain the scaling exponents of the identified power laws in terms of the main physical processes.

I. Climate change on ancient Mars. II. Exoplanet geodynamics and climate

NASA Astrophysics Data System (ADS)

Kite, Edwin Stephen

This thesis describes work related to long-term climate stability, on Mars and exoplanets. Mars is the only planet known to record a major transition in planetary habitability. The evidence for surface temperatures near the melting point of water on Early Mars is difficult to explain, because theory predicts a faint young Sun. Seasonal snowmelt need not require high annual mean temperatures, but surface water ice tends to migrate away from the warmer regions of the planet where melting is energetically possible. In the first part of this thesis I use geological analysis, mesoscale models, and idealized surface energy balance models to examine two possible solutions to this problem. Impacts into icy targets, groundwater outbursts, and phreatic explosions are all expected to inject water vapor into the Mars atmosphere. I use mesoscale models to track the atmospheric response to these transient, localized vapor sources. Using idealized boundary conditions, I show that storms with updraft speeds >50 m/s and localized precipitation are expected near transient lakes >103 km2 in size. Snow deposited in this way is out of equilibrium with orbital forcing, and correspondingly more likely to melt. Canyon paleolakes in the Valles Marineris are frequently associated with streams preserved on the plateaux just downwind of the canyons. Using geologically realistic boundary conditions, I study the atmospheric response to two short-lived paleolakes. In each case, the plateau streams are in the locations expected for localized precipitation. Liquid water availability favors lithification, so the Martian sedimentary rock record is a wet-pass filter. Orbital variability strongly affects liquid water availability, so considering only averaged orbital conditions is neither sufficient not appropriate. To find the likelihood of snow melting, I consider all possible orbital forcings using an idealized but self-consistent model of snowpack energy balance and the CO2 greenhouse effect. Seasonal snowmelt on Early Mars is possible under unusual orbital conditions provided that the snow is dust-contaminated. The predicted distribution of snowmelt can explain the distribution of sedimentary rocks on Mars, but only if Mars had a thin atmosphere when the sedimentary rocks formed. This framework is the first to link upcoming observations by the Mars Science Laboratory Curiosity rover at the lower Gale Crater mound to past global climate on Mars. The model makes predictions about the lower Gale Crater mound that can be tested using Curiosity rover data. Earth is the only example of long term climate stability that is available for study, so long term climate stability is difficult to understand. Extrasolar planets may ameliorate this problem of uniqueness. It is clear that rates of volcanic activity and of surface weathering are important in regulating long term climate. In the second part of this thesis, I model the rate of volcanism on massive Earth-like planets, and the surface weathering rate on planets in 1:1 spin:orbit resonance. "Super-Earths" in the range 1-10 Earth masses have been detected by radial velocity and transit methods. Using an idealized mantle thermal evolution model to drive mantle-melting models, I show that the rate of volcanism on massive Earth like planets is a weak function of planet mass. Planet mass can, however, affect tectonics by changing the mode of mantle convection. Earth's climate stability depends on a negative feedback involving the temperature-dependent rate of weathering and mean surface temperature. I use an idealized model to show that for intermediate surface pressures and for low-opacity atmospheres, nonlinearities in the surface energy balance can reverse the sign of this dependence on tidally-locked planets. This leads to climate instability. I conclude by discussing future observations and research aimed at understanding long-term climate stability.

High throughput laser texturing of super-hydrophobic surfaces on steel

NASA Astrophysics Data System (ADS)

Gemini, Laura; Faucon, Marc; Romoli, Luca; Kling, Rainer

2017-03-01

Super-hydrophobic surfaces are nowadays of primary interest in several application fields, as for de-icing devices in the automotive and aerospace industries. In this context, laser surface texturing has widely demonstrated to be an easy one-step method to produce super-hydrophobic surfaces on several materials. In this work, a high average power (up to 40W), high repetition-rate (up to 1MHz), femtosecond infrared laser was employed to produce super-hydrophobic surfaces on 316L steel. The set of process and laser parameters for which the super-hydrophobic behavior is optimized, was obtained by varying the laser energy and repetition rate. The morphology of the textured surfaces was firstly analyzed by SEM and confocal microscope analyses. The contact angle was measured over time in order to investigate the effect of air environment on the hydrophobic properties and define the period of time necessary for the super-hydrophobic properties to stabilize. An investigation on the effect of after-processing cleaning solvents on the CA evolution was carried to assess the influence of the after-processing sample handling on the CA evaluation. Results show that the highest values of contact angle, that is the best hydrophobic behavior, are obtained at high repetition rate and low energy, this way opening up a promising scenario in terms of upscaling for reducing the overall process takt-time.

Sunlight Intensity Based Global Positioning System for Near-Surface Underwater Sensors

PubMed Central

Gómez, Javier V.; Sandnes, Frode E.; Fernández, Borja

2012-01-01

Water monitoring is important in domains including documenting climate change, weather prediction and fishing. This paper presents a simple and energy efficient localization strategy for near surface buoy based sensors. Sensors can be dropped randomly in the ocean and thus self-calibrate in terms of geographic location such that geo-tagged observations of water quality can be made without the need for costly and energy consuming GPS-hardware. The strategy is based on nodes with an accurate clock and light sensors that can regularly sample the level of light intensity. The measurements are fitted into a celestial model of the earth motion around the sun. By identifying the trajectory of the sun across the skies one can accurately determine sunrise and sunset times, and thus extract the longitude and latitude of the sensor. Unlike previous localization techniques for underwater sensors, the current approach does not rely on stationary or mobile reference points. PMID:22438746

Hydrophobic potential of mean force as a solvation function for protein structure prediction.

PubMed

Lin, Matthew S; Fawzi, Nicolas Lux; Head-Gordon, Teresa

2007-06-01

We have developed a solvation function that combines a Generalized Born model for polarization of protein charge by the high dielectric solvent, with a hydrophobic potential of mean force (HPMF) as a model for hydrophobic interaction, to aid in the discrimination of native structures from other misfolded states in protein structure prediction. We find that our energy function outperforms other reported scoring functions in terms of correct native ranking for 91% of proteins and low Z scores for a variety of decoy sets, including the challenging Rosetta decoys. This work shows that the stabilizing effect of hydrophobic exposure to aqueous solvent that defines the HPMF hydration physics is an apparent improvement over solvent-accessible surface area models that penalize hydrophobic exposure. Decoys generated by thermal sampling around the native-state basin reveal a potentially important role for side-chain entropy in the future development of even more accurate free energy surfaces.

Sunlight intensity based global positioning system for near-surface underwater sensors.

PubMed

Gómez, Javier V; Sandnes, Frode E; Fernández, Borja

2012-01-01

Water monitoring is important in domains including documenting climate change, weather prediction and fishing. This paper presents a simple and energy efficient localization strategy for near surface buoy based sensors. Sensors can be dropped randomly in the ocean and thus self-calibrate in terms of geographic location such that geo-tagged observations of water quality can be made without the need for costly and energy consuming GPS-hardware. The strategy is based on nodes with an accurate clock and light sensors that can regularly sample the level of light intensity. The measurements are fitted into a celestial model of the earth motion around the sun. By identifying the trajectory of the sun across the skies one can accurately determine sunrise and sunset times, and thus extract the longitude and latitude of the sensor. Unlike previous localization techniques for underwater sensors, the current approach does not rely on stationary or mobile reference points.

An Analytic Approach to Modeling Land-Atmosphere Interaction: 1. Construct and Equilibrium Behavior

NASA Astrophysics Data System (ADS)

Brubaker, Kaye L.; Entekhabi, Dara

1995-03-01

A four-variable land-atmosphere model is developed to investigate the coupled exchanges of water and energy between the land surface and atmosphere and the role of these exchanges in the statistical behavior of continental climates. The land-atmosphere system is substantially simplified and formulated as a set of ordinary differential equations that, with the addition of random noise, are suitable for analysis in the form of the multivariate Îto equation. The model treats the soil layer and the near-surface atmosphere as reservoirs with storage capacities for heat and water. The transfers between these reservoirs are regulated by four states: soil saturation, soil temperature, air specific humidity, and air potential temperature. The atmospheric reservoir is treated as a turbulently mixed boundary layer of fixed depth. Heat and moisture advection, precipitation, and layer-top air entrainment are parameterized. The system is forced externally by solar radiation and the lateral advection of air and water mass. The remaining energy and water mass exchanges are expressed in terms of the state variables. The model development and equilibrium solutions are presented. Although comparisons between observed data and steady state model results re inexact, the model appears to do a reasonable job of partitioning net radiation into sensible and latent heat flux in appropriate proportions for bare-soil midlatitude summer conditions. Subsequent work will introduce randomness into the forcing terms to investigate the effect of water-energy coupling and land-atmosphere interaction on variability and persistence in the climatic system.

P-loop Conformation Governed Crizotinib Resistance in G2032R-Mutated ROS1 Tyrosine Kinase: Clues from Free Energy Landscape

PubMed Central

Sun, Huiyong; Li, Youyong; Tian, Sheng; Wang, Junmei; Hou, Tingjun

2014-01-01

Tyrosine kinases are regarded as excellent targets for chemical drug therapy of carcinomas. However, under strong purifying selection, drug resistance usually occurs in the cancer cells within a short term. Many cases of drug resistance have been found to be associated with secondary mutations in drug target, which lead to the attenuated drug-target interactions. For example, recently, an acquired secondary mutation, G2032R, has been detected in the drug target, ROS1 tyrosine kinase, from a crizotinib-resistant patient, who responded poorly to crizotinib within a very short therapeutic term. It was supposed that the mutation was located at the solvent front and might hinder the drug binding. However, a different fact could be uncovered by the simulations reported in this study. Here, free energy surfaces were characterized by the drug-target distance and the phosphate-binding loop (P-loop) conformational change of the crizotinib-ROS1 complex through advanced molecular dynamics techniques, and it was revealed that the more rigid P-loop region in the G2032R-mutated ROS1 was primarily responsible for the crizotinib resistance, which on one hand, impaired the binding of crizotinib directly, and on the other hand, shortened the residence time induced by the flattened free energy surface. Therefore, both of the binding affinity and the drug residence time should be emphasized in rational drug design to overcome the kinase resistance. PMID:25033171

P-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscape.

PubMed

Sun, Huiyong; Li, Youyong; Tian, Sheng; Wang, Junmei; Hou, Tingjun

2014-07-01

Tyrosine kinases are regarded as excellent targets for chemical drug therapy of carcinomas. However, under strong purifying selection, drug resistance usually occurs in the cancer cells within a short term. Many cases of drug resistance have been found to be associated with secondary mutations in drug target, which lead to the attenuated drug-target interactions. For example, recently, an acquired secondary mutation, G2032R, has been detected in the drug target, ROS1 tyrosine kinase, from a crizotinib-resistant patient, who responded poorly to crizotinib within a very short therapeutic term. It was supposed that the mutation was located at the solvent front and might hinder the drug binding. However, a different fact could be uncovered by the simulations reported in this study. Here, free energy surfaces were characterized by the drug-target distance and the phosphate-binding loop (P-loop) conformational change of the crizotinib-ROS1 complex through advanced molecular dynamics techniques, and it was revealed that the more rigid P-loop region in the G2032R-mutated ROS1 was primarily responsible for the crizotinib resistance, which on one hand, impaired the binding of crizotinib directly, and on the other hand, shortened the residence time induced by the flattened free energy surface. Therefore, both of the binding affinity and the drug residence time should be emphasized in rational drug design to overcome the kinase resistance.

Picosecond laser micro/nano surface texturing of nickel for superhydrophobicity

NASA Astrophysics Data System (ADS)

Wang, X. C.; Wang, B.; Xie, H.; Zheng, H. Y.; Lam, Y. C.

2018-03-01

A single step direct picosecond laser texturing process was demonstrated to be able to obtain a superhydrophobic surface on a nickel substrate, a key material for mold fabrication in the manufacture of various devices, including polymeric microfluidic devices. A two-scale hierarchical surface structure of regular 2D array micro-bumps with nano-ripples was produced on a nickel surface. The laser textured surface initially showed superhydrophilicity with almost complete wetting of the structured surface just after laser treatment, then quickly changed to nearly superhydrophobic with a water contact angle (WCA) of 140° in less than 1 d, and finally became superhydrophobic with a WCA of more than 150° and a contact angle hysteresis (CAH) of less than 5°. The mechanism involved in the process is discussed in terms of surface morphology and surface chemistry. The ultra-fast laser induced NiO catalytic effect was thought to play a key role in modifying the surface chemistry so as to lower the surface energy. The developed process has the potential to improve the performance of nickel mold in the fabrication of microfluidic devices.

An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3

NASA Astrophysics Data System (ADS)

Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

2008-12-01

A global potential energy surface (PES) that includes short and long range terms has been determined for the NH3 molecule. The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations and the internally contracted averaged coupled-pair functional electronic structure methods have been used in conjunction with very large correlation-consistent basis sets, including diffuse functions. Extrapolation to the one-particle basis set limit was performed and core correlation and scalar relativistic contributions were included directly, while the diagonal Born-Oppenheimer correction was added. Our best purely ab initio PES, denoted "mixed," is constructed from two PESs which differ in whether the ic-ACPF higher-order correlation correction was added or not. Rovibrational transition energies computed from the mixed PES agree well with experiment and the best previous theoretical studies, but most importantly the quality does not deteriorate even up to 10300cm-1 above the zero-point energy (ZPE). The mixed PES was improved further by empirical refinement using the most reliable J =0-2 rovibrational transitions in the HITRAN 2004 database. Agreement between high-resolution experiment and rovibrational transition energies computed from our refined PES for J =0-6 is excellent. Indeed, the root mean square (rms) error for 13 HITRAN 2004 bands for J =0-2 is 0.023cm-1 and that for each band is always ⩽0.06cm-1. For J =3-5 the rms error is always ⩽0.15cm-1. This agreement means that transition energies computed with our refined PES should be useful in the assignment of new high-resolution NH3 spectra and in correcting mistakes in previous assignments. Ideas for further improvements to our refined PES and for extension to other isotopolog are discussed.

Martian Neutron Energy Spectrometer (MANES)

NASA Technical Reports Server (NTRS)

Maurer, R. H.; Roth, D. R.; Kinnison, J. D.; Goldsten, J. O.; Fainchtein, R.; Badhwar, G.

2000-01-01

High energy charged particles of extragalactic, galactic, and solar origin collide with spacecraft structures and planetary atmospheres. These primaries create a number of secondary particles inside the structures or on the surfaces of planets to produce a significant radiation environment. This radiation is a threat to long term inhabitants and travelers for interplanetary missions and produces an increased risk of carcinogenesis, central nervous system (CNS) and DNA damage. Charged particles are readily detected; but, neutrons, being electrically neutral, are much more difficult to monitor. These secondary neutrons are reported to contribute 30-60% of the dose equivalent in the Shuttle and MIR station. The Martian atmosphere has an areal density of 37 g/sq cm primarily of carbon dioxide molecules. This shallow atmosphere presents fewer mean free paths to the bombarding cosmic rays and solar particles. The secondary neutrons present at the surface of Mars will have undergone fewer generations of collisions and have higher energies than at sea level on Earth. Albedo neutrons produced by collisions with the Martian surface material will also contribute to the radiation environment. The increased threat of radiation damage to humans on Mars occurs when neutrons of higher mean energy traverse the thin, dry Martian atmosphere and encounter water in the astronaut's body. Water, being hydrogeneous, efficiently moderates the high energy neutrons thereby slowing them as they penetrate deeply into the body. Consequently, greater radiation doses can be deposited in or near critical organs such as the liver or spleen than is the case on Earth. A second significant threat is the possibility of a high energy heavy ion or neutron causing a DNA double strand break in a single strike.

"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.

Free-energy landscapes in magnetic systems from metadynamics

NASA Astrophysics Data System (ADS)

Tóbik, Jaroslav; MartoÅák, Roman; Cambel, Vladimír

2017-10-01

The knowledge of the free-energy barriers separating different states is critically important for the assessment of the long-term stability of information stored in magnetic devices. This information, however, is not directly accessible by standard simulations of microscopic models because of the ubiquitous time-scale problem, related to the fact that the transitions among different free-energy minima are characteristic of rare events. Here, we show that by employing the metadynamics algorithm based on suitably chosen collective variables, namely, helicity and circulation, it is possible to reliably recover the free-energy landscape. We demonstrate the effectiveness of this approach on an example of a vortex nucleation process in a magnetic nanodot with lowered spatial symmetry. With the help of reconstructed free-energy surfaces, we show the origin of symmetry broken vortex nucleation, where one polarity of the nucleated vortex core is preferred, even though only an in-plane magnetic field is present.

The variability, structure and energy conversion of the northern hemisphere traveling waves simulated in a Mars general circulation model

NASA Astrophysics Data System (ADS)

Wang, Huiqun; Toigo, Anthony D.

2016-06-01

Investigations of the variability, structure and energetics of the m = 1-3 traveling waves in the northern hemisphere of Mars are conducted with the MarsWRF general circulation model. Using a simple, annually repeatable dust scenario, the model reproduces many general characteristics of the observed traveling waves. The simulated m = 1 and m = 3 traveling waves show large differences in terms of their structures and energetics. For each representative wave mode, the geopotential signature maximizes at a higher altitude than the temperature signature, and the wave energetics suggests a mixed baroclinic-barotropic nature. There is a large contrast in wave energetics between the near-surface and higher altitudes, as well as between the lower latitudes and higher latitudes at high altitudes. Both barotropic and baroclinic conversions can act as either sources or sinks of eddy kinetic energy. Band-pass filtered transient eddies exhibit strong zonal variations in eddy kinetic energy and various energy transfer terms. Transient eddies are mainly interacting with the time mean flow. However, there appear to be non-negligible wave-wave interactions associated with wave mode transitions. These interactions include those between traveling waves and thermal tides and those among traveling waves.

Comparative Effect of an Addition of a Surface Term to Woods-Saxon Potential on Thermodynamics of a Nucleon

NASA Astrophysics Data System (ADS)

Lütfüoğlu, B. C.

2018-01-01

In this study, we reveal the difference between Woods-Saxon (WS) and Generalized Symmetric Woods-Saxon (GSWS) potentials in order to describe the physical properties of a nucleon, by means of solving Schrödinger equation for the two potentials. The additional term squeezes the WS potential well, which leads an upward shift in the spectrum, resulting in a more realistic picture. The resulting GSWS potential does not merely accommodate extra quasi bound states, but also has modified bound state spectrum. As an application, we apply the formalism to a real problem, an α particle confined in Bohrium-270 nucleus. The thermodynamic functions Helmholtz energy, entropy, internal energy, specific heat of the system are calculated and compared for both wells. The internal energy and the specific heat capacity increase as a result of upward shift in the spectrum. The shift of the Helmholtz free energy is a direct consequence of the shift of the spectrum. The entropy decreases because of a decrement in the number of available states. Supported by the Turkish Science and Research Council (TÜBİTAK) and Akdeniz University

Hydroxyl migration disorders the surface structure of hydroxyapatite nanoparticles

NASA Astrophysics Data System (ADS)

Cheng, Xiajie; Wu, Hong; Zhang, Li; Ma, Xingtao; Zhang, Xingdong; Yang, Mingli

2017-09-01

The surface structure of nano-hydroxyapatite (HAP) was investigated using a combined simulated annealing and molecular dynamics method. The stationary structures of nano-HAP with 4-7 nm in diameter and annealed under different temperatures were analyzed in terms of pair distribution function, structural factor, mean square displacement and atomic coordination number. The particles possess different structures from bulk crystal. A clear radial change in their atomic arrangements was noted. From core to surface the structures change from ordered to disordered. A three-shell model was proposed to describe the structure evolution of nano-HAP. Atoms in the core zone keep their arrangements as in crystal, while atoms in the surface shell are in short-range order and long-range disorder, adopting a typically amorphous structure. Atoms in the middle shell have small displacements and/or deflections but basically retain their original locations as in crystal. The disordered shell is about 1 nm in thickness, in agreement with experimental observations. The disordering mainly stems from hydroxyl migration during which hydroxyls move to the surface and bond with the exposed Ca ions, and their left vacancies bring about a rearrangement of nearby atoms. The disordering is to some extent different for particles unannealed under different temperatures, resulting from fewer number of migrated hydroxyls at lower temperatures. Particles with different sizes have similar surface structures, and their surface energy decreases with increasing size. Moreover, the surface energy is reduced by hydroxyl migration because the exposed Ca ions on the surface are ionically bonded with the migrated hydroxyls. Our calculations proposed a new structure model for nano-HAP, which indicates a surface structure with activities different from those without surface reorganization. This is particularly interesting because most bioactivities of biomaterials are dominated by their surface activity.

Fabrication of photocatalytically active vanadium oxide nanostructures via plasma route

NASA Astrophysics Data System (ADS)

Kajita, Shin; Yoshida, Tomoko; Ohno, Noriyasu; Ichino, Yusuke; Yoshida, Naoaki

2018-05-01

Plasma irradiation was used to create nanostructured vanadium oxide with potential commercial and industrial applications. Morphology changes were induced at the nano- and micro-meter scale, accompanied by the growth of helium nanobubbles. Micrometer-sized pillars, cube-shaped nanostructures, and fuzzy fiberform nanostructures were grown on the surface; the necessary conditions in terms of the incident ion energy and the surface temperature for those morphology changes were revealed. Hydrogen production experiments using a photocatalytic reaction with aqueous methanol solution were conducted on the fabricated samples. Enhanced H2 production was confirmed with the plasma irradiated nanostructured sample that had been oxidized in air atmosphere. Photocatalytically inactive vanadium oxide exhibited a high photocatalytic activity after nanostructurization of the surface by helium plasma irradiation.

Applications of laser-induced breakdown spectrometry (LIBS) in surface analysis.

PubMed

Vadillo, J M; Palanco, S; Romero, M D; Laserna, J J

1996-07-01

The applicability of laser-induced breakdown spectrometry (LIBS) for surface analysis is presented in terms of its lateral and depth resolution. A pulsed N(2) laser at 337.1 nm (3.65 J/cm(2)) was used to irradiate solar cells employed for photovoltaic energy production. Laser produced plasmas were collected and detected using a charge-coupled device. An experimental device developed in the laboratory permits an exact synchronization of sample positioning using an XY motorized system with laser pulses. Multielement analysis with lateral resolution of up to 30 microm is feasible with the present system. Three-dimensional capabilities of the system are used for studies on the distribution of carbon impurities at the surface of the solar cells.

Revisiting a Hydrological Analysis Framework with International Satellite Land Surface Climatology Project Initiative 2 Rainfall, Net Radiation, and Runoff Fields

NASA Technical Reports Server (NTRS)

Koster, Randal D.; Fekete, Balazs M.; Huffman, George J.; Stackhouse, Paul W.

2006-01-01

The International Satellite Land Surface Climatology Project Initiative 2 (ISLSCP-2) data set provides the data needed to characterize the surface water budget across much of the globe in terms of energy availability (net radiation) and water availability (precipitation) controls. The data, on average, are shown to be consistent with Budyko s decades-old framework, thereby demonstrating the continuing relevance of Budyko s semiempirical relationships. This consistency, however, appears only when a small subset of the data with hydrologically suspicious behavior is removed from the analysis. In general, the precipitation, net radiation, and runoff data also appear consistent in their interannual variability and in the phasing of their seasonal cycles.

TiO2-NT electrodes modified with Ag and diamond like carbon (DLC) for hydrogen production by alkaline water electrolysis

NASA Astrophysics Data System (ADS)

Baran, Evrim; Baz, Zeynep; Esen, Ramazan; Yazici Devrim, Birgül

2017-10-01

In present work, the two-step anodization technique was applied for synthesis of TiO2 nanotube (NT). Silver and diamond like carbon (DLC) were coated on the surface of as prepared TiO2-NT using chemical reduction method and MW ECR plasma system. The morphology, composition and structure of the electrodes were examined by field emission scanning electron microscopy (FE-SEM), energy dispersive X-ray spectroscopy (EDX) and X-ray diffraction (XRD). The results showed that Ag nanoparticles, having size in the range of 48-115 nm, are evenly distributed on the top, inside and outside surface of TiO2-NT and when DLC was coated on the surface of TiO2-NT and TiO2-NT-Ag, the top of nanotubes were partially open and the pore diameter of hexagonal structure decreased from 165 nm to of 38-80 nm. On the other hand, the microhardness test and contact angle measurements revealed that additions of Ag and diamond like carbon have a positive effect on the mechanical properties of TiO2-NT film. The electrocatalytic properties of the electrodes towards the hydrogen evolution reaction (HER) were investigated by the electrochemical measurements recorded in 1 M KOH solution. In addition, long-term durability of electrodes towards HER and the energy consumption of alkaline electrolysis were investigated. The energy requirement showed that while the deposition of silver provides approximately 14.95% savings of the energy consumption, the DLC coating causes increase in energy consumption.

ENSO/PDO-Like Variability of Tropical Ocean Surface Energy Fluxes Over the Satellite Era

NASA Technical Reports Server (NTRS)

Robertson, F. R.; Miller, Tim L.

2008-01-01

Recent variations of tropical climate on interannual to near-decadal scales have provided a useful target for studying the nature of climate feedback processes. A strong warm / cold ENSO couplet (e.g. 1997-2000) along with several subsequent weaker events are prominent interannual signals that are part of an apparent longer term strengthening of the Walker circulation during the mid to late 1990's with some weakening thereafter. Decadal scale changes in tropical SST structure during the 1990s are accompanied by focusing of precipitation over the Indo-Pacific warm pool and an increase in tropical ocean evaporation of order 1.0 % /decade. Associated with ENSO and PDO-like tropical SST changes are surface freshwater and radiative fluxes which have important implications for heat and energy transport variations. In this study we examine how surface fluxes attending interannual to decadal SST fluctuations, e.g. precipitation (GPCP, TRMM), turbulent fluxes (OAFlux), and radiative fluxes (ERBE/CERES, SRB) are coupled. Using these data we analyze vertically-integrated divergence of moist static energy, divMSE, and its dry static energy and latent energy components. We examine consistency between these data sets and explore relationships between SST variations, flux changes and modulation of tropical Walker and Hadley circulations. Strong signatures ofMSE flux transport linking ascending and descending regions of tropical circulations are found. Relative strengths of these fluxes and transports are interpreted as a measure of efficiency in the overall process of tropical heat balance during episodes of warm or cold tropical SST.

Dynamic interactions between coastal storms and salt marshes: A review

NASA Astrophysics Data System (ADS)

Leonardi, Nicoletta; Carnacina, Iacopo; Donatelli, Carmine; Ganju, Neil Kamal; Plater, Andrew James; Schuerch, Mark; Temmerman, Stijn

2018-01-01

This manuscript reviews the progresses made in the understanding of the dynamic interactions between coastal storms and salt marshes, including the dissipation of extreme water levels and wind waves across marsh surfaces, the geomorphic impact of storms on salt marshes, the preservation of hurricanes signals and deposits into the sedimentary records, and the importance of storms for the long term survival of salt marshes to sea level rise. A review of weaknesses, and strengths of coastal defences incorporating the use of salt marshes including natural, and hybrid infrastructures in comparison to standard built solutions is then presented. Salt marshes are effective in dissipating wave energy, and storm surges, especially when the marsh is highly elevated, and continuous. This buffering action reduces for storms lasting more than one day. Storm surge attenuation rates range from 1.7 to 25 cm/km depending on marsh and storms characteristics. In terms of vegetation properties, the more flexible stems tend to flatten during powerful storms, and to dissipate less energy but they are also more resilient to structural damage, and their flattening helps to protect the marsh surface from erosion, while stiff plants tend to break, and could increase the turbulence level and the scour. From a morphological point of view, salt marshes are generally able to withstand violent storms without collapsing, and violent storms are responsible for only a small portion of the long term marsh erosion. Our considerations highlight the necessity to focus on the indirect long term impact that large storms exerts on the whole marsh complex rather than on sole after-storm periods. The morphological consequences of storms, even if not dramatic, might in fact influence the response of the system to normal weather conditions during following inter-storm periods. For instance, storms can cause tidal flats deepening which in turn promotes wave energy propagation, and exerts a long term detrimental effect for marsh boundaries even during calm weather. On the other hand, when a violent storm causes substantial erosion but sediments are redistributed across nearby areas, the long term impact might not be as severe as if sediments were permanently lost from the system, and the salt marsh could easily recover to the initial state.

Dynamic interactions between coastal storms and salt marshes: A review

USGS Publications Warehouse

Leonardi, Nicoletta; Carnacina, Iacopo; Donatelli, Carmine; Ganju, Neil K.; Plater, Andrew James; Schuerch, Mark; Temmerman, Stijn

2018-01-01

This manuscript reviews the progresses made in the understanding of the dynamic interactions between coastal storms and salt marshes, including the dissipation of extreme water levels and wind waves across marsh surfaces, the geomorphic impact of storms on salt marshes, the preservation of hurricanes signals and deposits into the sedimentary records, and the importance of storms for the long term survival of salt marshes to sea level rise. A review of weaknesses, and strengths of coastal defences incorporating the use of salt marshes including natural, and hybrid infrastructures in comparison to standard built solutions is then presented.Salt marshes are effective in dissipating wave energy, and storm surges, especially when the marsh is highly elevated, and continuous. This buffering action reduces for storms lasting more than one day. Storm surge attenuation rates range from 1.7 to 25 cm/km depending on marsh and storms characteristics. In terms of vegetation properties, the more flexible stems tend to flatten during powerful storms, and to dissipate less energy but they are also more resilient to structural damage, and their flattening helps to protect the marsh surface from erosion, while stiff plants tend to break, and could increase the turbulence level and the scour. From a morphological point of view, salt marshes are generally able to withstand violent storms without collapsing, and violent storms are responsible for only a small portion of the long term marsh erosion.Our considerations highlight the necessity to focus on the indirect long term impact that large storms exerts on the whole marsh complex rather than on sole after-storm periods. The morphological consequences of storms, even if not dramatic, might in fact influence the response of the system to normal weather conditions during following inter-storm periods. For instance, storms can cause tidal flats deepening which in turn promotes wave energy propagation, and exerts a long term detrimental effect for marsh boundaries even during calm weather. On the other hand, when a violent storm causes substantial erosion but sediments are redistributed across nearby areas, the long term impact might not be as severe as if sediments were permanently lost from the system, and the salt marsh could easily recover to the initial state.

Plasmon dispersion in a multilayer solid torus in terms of three-term vector recurrence relations and matrix continued fractions

DOE PAGES

Garapati, K. V.; Bagherian, M.; Passian, A.; ...

2018-01-03

Toroidal confinement, which has played a crucial role in magnetized plasmas and Tokamak physics, is emerging as an effective means to obtain useful electronic and optical response in solids. In particular, excitation of surface plasmons in metal nanorings by photons or electrons finds important applications due to the engendered field distribution and electromagnetic energy confinement. However, in contrast to the case of a plasma, often the solid nanorings are multilayered and/or embedded in a medium. The non-simply connected geometry of the torus results in surface modes that are not linearly independent. A three-term difference equation was recently shown to arisemore » when seeking the nonretarded plasmon dispersion relations for a stratified solid torus (Garapati et al 2017 Phys. Rev. B 95 165422). The reported generalized plasmon dispersion relations are here investigated in terms of the involved matrix continued fractions and their convergence properties including the determinant forms of the dispersion relations obtained for computing the plasmon eigenmodes. We also present the intricacies of the derivation and properties of the Green's function employed to solve the three term amplitude equation that determines the response of the toroidal structure to arbitrary external excitations.« less

Plasmon dispersion in a multilayer solid torus in terms of three-term vector recurrence relations and matrix continued fractions

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

Garapati, K. V.; Bagherian, M.; Passian, A.

Toroidal confinement, which has played a crucial role in magnetized plasmas and Tokamak physics, is emerging as an effective means to obtain useful electronic and optical response in solids. In particular, excitation of surface plasmons in metal nanorings by photons or electrons finds important applications due to the engendered field distribution and electromagnetic energy confinement. However, in contrast to the case of a plasma, often the solid nanorings are multilayered and/or embedded in a medium. The non-simply connected geometry of the torus results in surface modes that are not linearly independent. A three-term difference equation was recently shown to arisemore » when seeking the nonretarded plasmon dispersion relations for a stratified solid torus (Garapati et al 2017 Phys. Rev. B 95 165422). The reported generalized plasmon dispersion relations are here investigated in terms of the involved matrix continued fractions and their convergence properties including the determinant forms of the dispersion relations obtained for computing the plasmon eigenmodes. We also present the intricacies of the derivation and properties of the Green's function employed to solve the three term amplitude equation that determines the response of the toroidal structure to arbitrary external excitations.« less

Internal Variability and Disequilibrium Confound Estimates of Climate Sensitivity from Observations

NASA Technical Reports Server (NTRS)

Marvel, Kate; Pincus, Robert; Schmidt, Gavin A.; Miller, Ron L.

2018-01-01

An emerging literature suggests that estimates of equilibrium climate sensitivity (ECS) derived from recent observations and energy balance models are biased low because models project more positive climate feedback in the far future. Here we use simulations from the Coupled Model Intercomparison Project Phase 5 (CMIP5) to show that across models, ECS inferred from the recent historical period (1979-2005) is indeed almost uniformly lower than that inferred from simulations subject to abrupt increases in CO2-radiative forcing. However, ECS inferred from simulations in which sea surface temperatures are prescribed according to observations is lower still. ECS inferred from simulations with prescribed sea surface temperatures is strongly linked to changes to tropical marine low clouds. However, feedbacks from these clouds are a weak constraint on long-term model ECS. One interpretation is that observations of recent climate changes constitute a poor direct proxy for long-term sensitivity.

Internal Variability and Disequilibrium Confound Estimates of Climate Sensitivity From Observations

NASA Astrophysics Data System (ADS)

Marvel, Kate; Pincus, Robert; Schmidt, Gavin A.; Miller, Ron L.

2018-02-01

An emerging literature suggests that estimates of equilibrium climate sensitivity (ECS) derived from recent observations and energy balance models are biased low because models project more positive climate feedback in the far future. Here we use simulations from the Coupled Model Intercomparison Project Phase 5 (CMIP5) to show that across models, ECS inferred from the recent historical period (1979-2005) is indeed almost uniformly lower than that inferred from simulations subject to abrupt increases in CO2 radiative forcing. However, ECS inferred from simulations in which sea surface temperatures are prescribed according to observations is lower still. ECS inferred from simulations with prescribed sea surface temperatures is strongly linked to changes to tropical marine low clouds. However, feedbacks from these clouds are a weak constraint on long-term model ECS. One interpretation is that observations of recent climate changes constitute a poor direct proxy for long-term sensitivity.

Influence of polymorphism on the surface energetics of salmeterol xinafoate crystallized from supercritical fluids.

PubMed

Tong, Henry H Y; Shekunov, Boris Yu; York, Peter; Chow, Albert H L

2002-05-01

To characterize the surface thermodynamic properties of two polymorphic forms (I and II) of salmeterol xinafoate (SX) prepared from supercritical fluids and a commercial micronized SX (form 1) sample (MSX). Inverse gas chromatographic analysis was conducted on the SX samples at 30, 40, 50, and 60 degrees C using the following probes at infinite dilution: nonpolar probes (NPs; alkane C5-C9 series); and polar probes (PPs; i.e., dichloromethane, chloroform, acetone, ethyl acetate, diethyl ether, and tetrahydrofuran). Surface thermodynamic parameters of adsorption and Hansen solubility parameters were calculated from the retention times of the probes. The free energies of adsorption (- deltaG(A)) of the three samples obtained at various temperatures follow this order: SX-II > MSX approximately/= SX-I for the NPs; and SX-II > MSX > SX-I for the PPs. For both NPs and PPs, SX-II exhibits a less negative enthalpy of adsorption (deltaH(A)) and a much less negative entropy of adsorption (ASA) than MSX and SX-I, suggesting that the high -AGA of SX-II is contributed by a considerably reduced entropy loss. The dispersive component of surface free energy (gammas(D)) is the highest for MSX but the lowest for SX-II at all temperatures studied, whereas the specific component of surface free energy of adsorption (-deltaG(A)SP) is higher for SX-II than for SX-I. That SX-II displays the highest -deltaG(A) for the NP but the lowest gammasD of all the SX samples may be explained by the additional -AGA change associated with an increased mobility of the probe molecules on the less stable and more disordered SX-II surface. The acid and base parameters, K(A) and K(D) that were derived from deltaH(A)SP reveal significant differences in the relative acid and base properties among the samples. The calculated Hansen solubility parameters (deltaD, deltap, and deltaH) indicate that the surface of SX-II is the most polar and most energetic of all the three samples in terms of specific interactions (mostly hydrogen bonding). The metastable SX-II polymorph possesses a higher surface free energy, higher surface entropy, and a more polar surface than the stable SX-I polymorph.

Advanced Energy Conversion Technologies and Architectures for Earth and Beyond

NASA Technical Reports Server (NTRS)

Howell, Joe T.; Fikes, John C.; Phillips, Dane J.; Laycock, Rustin L.; ONeill, Mark; Henley, Mark W.; Fork, Richard L.

2006-01-01

Research, development and studies of novel space-based solar power systems, technologies and architectures for Earth and beyond are needed to reduce the cost of clean electrical power for terrestrial use and to provide a stepping stone for providing an abundance of power in space, i.e., manufacturing facilities, tourist facilities, delivery of power between objects in space, and between space and surface sites. The architectures, technologies and systems needed for space to Earth applications may also be used for in-space applications. Advances in key technologies, i.e., power generation, power management and distribution, power beaming and conversion of beamed power are needed to achieve the objectives of both terrestrial and extraterrestrial applications. There is a need to produce "proof-ofconcept" validation of critical WPT technologies for both the near-term, as well as far-term applications. Investments may be harvested in near-term beam safe demonstrations of commercial WPT applications. Receiving sites (users) include ground-based stations for terrestrial electrical power, orbital sites to provide power for satellites and other platforms, future space elevator systems, space vehicle propulsion, and space surface sites. Space surface receiving sites of particular interest include the areas of permanent shadow near the moon s North and South poles, where WPT technologies could enable access to ice and other useful resources for human exploration. This paper discusses work addressing a promising approach to solar power generation and beamed power conversion. The approach is based on a unique high-power solar concentrator array called Stretched Lens Array (SLA) applied to both solar power generation and beamed power conversion. Since both versions (solar and laser) of SLA use many identical components (only the photovoltaic cells need to be different), economies of manufacturing and scale may be realized by using SLA on both ends of the laser power beaming system in a space solar power application. Near-term uses of this SLA-laser-SLA system may include terrestrial and space exploration in near Earth space. Later uses may include beamed power for bases or vehicles on Mars. Strategies for developing energy infrastructures in space which utilize this technology are presented. This dual use system produces electrical energy efficiently from either coherent light, such as from a highly coherent laser, or from conventional solar illumination. This allows, for example, supplementing solar energy with energy provided by highly coherent laser illumination during periods of low solar illumination or no illumination. This reduces the need for batteries and alternate sources of power. The capability of using laser illumination in a lowest order Gaussian laser mode provides means for transmitting power optically with maximum efficiency and precision over the long distances characteristic of space. A preliminary receiving system similar to that described here, has been produced and tested under solar and laser illumination. A summary of results is given.

Magnetic Reconnection Driven by Thermonuclear Burning

NASA Astrophysics Data System (ADS)

Gatto, R.; Coppi, B.

2017-10-01

Considering that fusion reaction products (e.g. α-particles) deposit their energy on the electrons, the relevant thermal energy balance equation is characterized by a fusion source term, a relatively large longitudinal thermal conductivity and an appropriate transverse thermal conductivity. Then, looking for modes that are radially localized around rational surfaces, reconnected field configurations are found that can be sustained by the electron thermal energy source due to fusion reactions. Then this process can be included in the category of endogenous reconnection processes and may be viewed as a form of the thermonuclear instability that can develop in an ignited inhomogeneous plasma. A complete analysis of the equations supporting the relevant theory is reported. Sponsored in part by the U.S. DoE.

Effects of surface preparation on the long-term durability of adhesively bonded composite joints

NASA Astrophysics Data System (ADS)

Bardis, Jason Dante

The long-term durability of adhesively bonded composite joints is critical to modern aircraft structures, which are increasingly adopting bonding as an alternative option to mechanical fastening. The effects of the surface preparation of the adherends are critical, affecting initial strength, long-term durability, fracture toughness, and failure modes of bonded joints. In this study, several potential factors are evaluated, with focus on the following: (1) Effects of possible chemical contamination from release fabrics, release films, and peel plies during adherend cure. (2) Chemical and mechanical effects of abrasion on the fracture toughness and failure mode. (3) Characterization of paste and film adhesives. There are several standard test methods used to evaluate specimen fracture, but the majority concentrate on bonded metals and interlaminar composite fracture. Testing concentrated on mode I tests; a custom double cantilever beam specimen was devised and utilized, and two forms of a wedge crack test (traveling and static) were also used. Additionally, single lap shear tests were run to contrast the mode I tests. Non-destructive testing included X-ray photography of crack fronts, energy dispersive spectroscopy and X-ray photoelectron spectroscopy surface chemistry analyses, and scanning electron microscope imaging of prepared surfaces. All mode I test methods tended to be in agreement in the ranking of different surface preparation methods. Test results revealed that release agents deposited on adherend surfaces during their cure cycle prevented proper adhesion. While mechanical abrasion did improve their fracture toughness and lower their contamination greatly, the test values did not reach the levels of samples that were not contaminated before bonding, and the interfacial modes of failure did not always change to desirable modes.

Interfaces at equilibrium: A guide to fundamentals.

PubMed

Marmur, Abraham

2017-06-01

The fundamentals of the thermodynamics of interfaces are reviewed and concisely presented. The discussion starts with a short review of the elements of bulk thermodynamics that are also relevant to interfaces. It continues with the interfacial thermodynamics of two-phase systems, including the definition of interfacial tension and adsorption. Finally, the interfacial thermodynamics of three-phase (wetting) systems is discussed, including the topic of non-wettable surfaces. A clear distinction is made between equilibrium conditions, in terms of minimizing energies (internal, Gibbs or Helmholtz), and equilibrium indicators, in terms of measurable, intrinsic properties (temperature, chemical potential, pressure). It is emphasized that the equilibrium indicators are the same whatever energy is minimized, if the boundary conditions are properly chosen. Also, to avoid a common confusion, a distinction is made between systems of constant volume and systems with drops of constant volume. Copyright © 2016 Elsevier B.V. All rights reserved.

Adaptively biased molecular dynamics for free energy calculations

NASA Astrophysics Data System (ADS)

Babin, Volodymyr; Roland, Christopher; Sagui, Celeste

2008-04-01

We present an adaptively biased molecular dynamics (ABMD) method for the computation of the free energy surface of a reaction coordinate using nonequilibrium dynamics. The ABMD method belongs to the general category of umbrella sampling methods with an evolving biasing potential and is inspired by the metadynamics method. The ABMD method has several useful features, including a small number of control parameters and an O(t ) numerical cost with molecular dynamics time t. The ABMD method naturally allows for extensions based on multiple walkers and replica exchange, where different replicas can have different temperatures and/or collective variables. This is beneficial not only in terms of the speed and accuracy of a calculation, but also in terms of the amount of useful information that may be obtained from a given simulation. The workings of the ABMD method are illustrated via a study of the folding of the Ace-GGPGGG-Nme peptide in a gaseous and solvated environment.

Salt-gradient Solar Ponds: Summary of US Department of Energy Sponsored Research

NASA Technical Reports Server (NTRS)

French, R. L.; Johnson, D. H.; Jones, G. F.; Zangrando, F.

1984-01-01

The solar pond research program conducted by the United States Department of Energy was discontinued after 1983. This document summarizes the results of the program, reviews the state of the art, and identifies the remaining outstanding issues. Solar ponds is a generic term but, in the context of this report, the term solar pond refers specifically to saltgradient solar pond. Several small research solar ponds have been built and successfully tested. Procedures for filling the pond, maintaining the gradient, adjusting the zone boundaries, and extracting heat were developed. Theories and models were developed and verified. The major remaining unknowns or issues involve the physical behavior of large ponds; i.e., wind mixing of the surface, lateral range or reach of horizontally injected fluids, ground thermal losses, and gradient zone boundary erosion caused by pumping fluid for heat extraction. These issues cannot be scaled and must be studied in a large outdoor solar pond.

Staircase and saw-tooth field emission steps from nanopatterned n-type GaSb surfaces

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

Kildemo, M.; Levinsen, Y. Inntjore; Le Roy, S.

2009-09-15

High resolution field emission experiments from nanopatterned GaSb surfaces consisting of densely packed nanocones prepared by low ion-beam-energy sputtering are presented. Both uncovered and metal-covered nanopatterned surfaces were studied. Surprisingly, the field emission takes place by regular steps in the field emitted current. Depending on the field, the steps are either regular, flat, plateaus, or saw-tooth shaped. To the author's knowledge, this is the first time that such results have been reported. Each discrete jump in the field emission may be understood in terms of resonant tunneling through an extended surface space charge region in an n-type, high aspect ratio,more » single GaSb nanocone. The staircase shape may be understood from the spatial distribution of the aspect ratio of the cones.« less

γ-decay of {}_{8}^{16}{{\\rm{O}}}_{8}\\,{and}\\,{}_{7}^{16}{{\\rm{N}}}_{9} in proton-neutron Tamm-Dancoff and random phase approximations with optimized surface δ interaction

NASA Astrophysics Data System (ADS)

Pahlavani, M. R.; Firoozi, B.

2016-09-01

γ-ray transitions from excited states of {}16{{N}} and {}16{{O}} isomers that appear in the γ spectrum of the {}616{{{C}}}10\\to {}716{{{N}}}9\\to {}816{{{O}}}8 beta decay chain are investigated. The theoretical approach used in this research starts with a mean-field potential consisting of a phenomenological Woods-Saxon potential including spin-orbit and Coulomb terms (for protons) in order to obtain single-particle energies and wave functions for nucleons in a nucleus. A schematic residual surface delta interaction is then employed on the top of the mean field and is treated within the proton-neutron Tamm-Dancoff approximation (pnTDA) and the proton-neutron random phase approximation. The goal is to use an optimized surface delta interaction interaction, as a residual interaction, to improve the results. We have used artificial intelligence algorithms to establish a good agreement between theoretical and experimental energy spectra. The final results of the ‘optimized’ calculations are reasonable via this approach.

Radiation Coupling with the FUN3D Unstructured-Grid CFD Code

NASA Technical Reports Server (NTRS)

Wood, William A.

2012-01-01

The HARA radiation code is fully-coupled to the FUN3D unstructured-grid CFD code for the purpose of simulating high-energy hypersonic flows. The radiation energy source terms and surface heat transfer, under the tangent slab approximation, are included within the fluid dynamic ow solver. The Fire II flight test, at the Mach-31 1643-second trajectory point, is used as a demonstration case. Comparisons are made with an existing structured-grid capability, the LAURA/HARA coupling. The radiative surface heat transfer rates from the present approach match the benchmark values within 6%. Although radiation coupling is the focus of the present work, convective surface heat transfer rates are also reported, and are seen to vary depending upon the choice of mesh connectivity and FUN3D ux reconstruction algorithm. On a tetrahedral-element mesh the convective heating matches the benchmark at the stagnation point, but under-predicts by 15% on the Fire II shoulder. Conversely, on a mixed-element mesh the convective heating over-predicts at the stagnation point by 20%, but matches the benchmark away from the stagnation region.

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

NASA Technical Reports Server (NTRS)

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

1992-01-01

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

Improving simulated long-term responses of vegetation to temperature and precipitation extremes using the ACME land model

NASA Astrophysics Data System (ADS)

Ricciuto, D. M.; Warren, J.; Guha, A.

2017-12-01

While carbon and energy fluxes in current Earth system models generally have reasonable instantaneous responses to extreme temperature and precipitation events, they often do not adequately represent the long-term impacts of these events. For example, simulated net primary productivity (NPP) may decrease during an extreme heat wave or drought, but may recover rapidly to pre-event levels following the conclusion of the extreme event. However, field measurements indicate that long-lasting damage to leaves and other plant components often occur, potentially affecting the carbon and energy balance for months after the extreme event. The duration and frequency of such extreme conditions is likely to shift in the future, and therefore it is critical for Earth system models to better represent these processes for more accurate predictions of future vegetation productivity and land-atmosphere feedbacks. Here we modify the structure of the Accelerated Climate Model for Energy (ACME) land surface model to represent long-term impacts and test the improved model against observations from experiments that applied extreme conditions in growth chambers. Additionally, we test the model against eddy covariance measurements that followed extreme conditions at selected locations in North America, and against satellite-measured vegetation indices following regional extreme events.

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

NASA Astrophysics Data System (ADS)

Nguyen, Thuong T.; Székely, Eszter; Imbalzano, Giulio; Behler, Jörg; Csányi, Gábor; Ceriotti, Michele; Götz, Andreas W.; Paesani, Francesco

2018-06-01

The accurate representation of multidimensional potential energy surfaces is a necessary requirement for realistic computer simulations of molecular systems. The continued increase in computer power accompanied by advances in correlated electronic structure methods nowadays enables routine calculations of accurate interaction energies for small systems, which can then be used as references for the development of analytical potential energy functions (PEFs) rigorously derived from many-body (MB) expansions. Building on the accuracy of the MB-pol many-body PEF, we investigate here the performance of permutationally invariant polynomials (PIPs), neural networks, and Gaussian approximation potentials (GAPs) in representing water two-body and three-body interaction energies, denoting the resulting potentials PIP-MB-pol, Behler-Parrinello neural network-MB-pol, and GAP-MB-pol, respectively. Our analysis shows that all three analytical representations exhibit similar levels of accuracy in reproducing both two-body and three-body reference data as well as interaction energies of small water clusters obtained from calculations carried out at the coupled cluster level of theory, the current gold standard for chemical accuracy. These results demonstrate the synergy between interatomic potentials formulated in terms of a many-body expansion, such as MB-pol, that are physically sound and transferable, and machine-learning techniques that provide a flexible framework to approximate the short-range interaction energy terms.

Kinetics of Spontaneous Bimetallization between Silver and Noble Metal Nanoparticles.

PubMed

Hirakawa, Kazutaka; Kaneko, Tetsuya; Toshima, Naoki

2018-06-05

A physical mixture of polymer-protected Ag nanoparticles and Rh, Pd, or Pt nanoparticles spontaneously forms Ag-core bimetallic nanoparticles. The formed nanoparticles were smaller than the parent Ag nanoparticles. In the initial process of this reaction, the surface plasmon absorption of Ag nanoparticles diminished and then almost ceased within one hour. Within several minutes, the decrease in Ag surface plasmon absorption could be analyzed by second-order reaction. This reaction was accelerated with an increase of temperature and the energy gap in the Fermi level between Ag and the other metals. The activation energy (E a ) of this reaction could be determined. An electron transfer reaction from Ag to other metal nanoparticles was proposed as the initial interaction between these metal nanoparticles because the Fermi level of Ag is relatively high, and the electron transfer is possible in terms of energy. The Marcus plot between the rate constant and the driving force, roughly estimated from the work function of metals, and the observed E a values reasonably explained the proposed electron transfer mechanism. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.